Works (595)
Updated: April 4th, 2024 13:50
2023 journal article
A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
JOURNAL OF CHEMICAL PHYSICS, 158(4).
aip.scitation.org (publisher PDF)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: March 13, 2023
2023 journal article
The Nanoscale Wetting Parameter and Its Role in Interfacial Phenomena: Phase Transitions in Nanopores
LANGMUIR, 39(51), 18730–18745.
Sources: Web Of Science, NC State University Libraries
Added: January 16, 2024
2021 journal article
Can we define a unique microscopic pressure in inhomogeneous fluids?
JOURNAL OF CHEMICAL PHYSICS, 154(8).
TL;DR:
The coarse-grained in-layer and in-pore tangential pressures are determined for Lennard-Jones argon adsorbed in realistic carbon slit pores, providing a better understanding of the pressure enhancement for strongly wetting systems.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: March 29, 2021
2021 article
Gerhard Findenegg (1938-2019)
Schoen, M., Evans, R., Gubbins, K. E., Rabe, J. P., Thommes, M., & Jackson, G. (2021, July 24). MOLECULAR PHYSICS, Vol. 7.
Sources: Web Of Science, NC State University Libraries
Added: August 16, 2021
2020 journal article
Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces
LANGMUIR, 36(7), 1822–1838.
TL;DR:
Simulation results indicate that the conformal sites theory works well with typical asymmetry of the potential parameters in the force field, however, care should be taken when applying the theory to strongly associating fluids, and in the low-pressure region where the active surface sites play an important role.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: March 23, 2020
2020 journal article
Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning
LANGMUIR, 36(29), 8527–8536.
TL;DR:
A hybrid theoretical study for unraveling the regulation mechanism by combining classical density functional theory (CDFT) with machine learning (ML) and sets up a feasible platform for investigating complex interfacial systems with multiple controlling parameters.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 24, 2020
2020 journal article
Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(9), 5548–5561.
TL;DR:
A Harasima/Ewald (H/E) method for calculating the long-range Coulombic contribution to the local axial pressure for rigid molecules is developed, and an alternative contour definition that is more appropriate for cylindrical geometry is proposed, which leads to physically realistic results for all three pressure tensor components.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: October 5, 2020
2020 article
Reply to the 'Comment on "Pressure enhancement in carbon nanopores: a major confinement effect"' by D. van Dijk, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/C9CP02890K
Long, Y., Palmer, J. C., Coasne, B., Shi, K., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2020, May 7). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 22, pp. 9826–9830.
TL;DR:
This paper replies to comments on the local pressure at a point r in an inhomogeneous thermodynamic system, and discusses other possible ways to quantify the adsorption compression effect near an attractive wall.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: June 1, 2020
2020 journal article
The Young-Laplace equation for a solid-liquid interface
JOURNAL OF CHEMICAL PHYSICS, 153(19).
TL;DR:
It is shown that in a Gibbsian description of the thermodynamics of a curved solid-liquid interface in equilibrium, the choice of theThermodynamic (rather than mechanical) pressure is required, as suggested by Tolman for the liquid-gas scenario.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: February 22, 2021
2019 journal article
Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces
Langmuir, 35(17), 5975–5986.
TL;DR:
This work presents a bottom-up strategy, developing a new two-dimensional (2D) coarse-grained surface model from the "bottom-level" atomistic model, for adsorption on highly heterogeneous surfaces with various types of defects.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: February 5, 2020
2019 journal article
Structure of ice confined in carbon and silica nanopores
BULLETIN OF MATERIALS SCIENCE, 42(4).
author keywords: Nanophase; ice structure; carbon and silica nanopores; neutron diffraction; effect of confinement; cubicity
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: June 24, 2019
2018 journal article
High-density equation of state for a two-dimensional Lennard-Jones solid
The Journal of Chemical Physics, 148(17), 174505.
TL;DR:
A new equation of state for a two-dimensional Lennard-Jones (2D LJ-EOS) solid at high densities is presented, consisting of a zero-temperature contribution and vibrational contributions up to and including the second anharmonic term.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2018 journal article
Surface-Driven High-Pressure Processing
ENGINEERING, 4(3), 311–320.
author keywords: Confinement; High pressure; High pressure phase; High pressure reaction; High pressure manufacture; High pressure chemical processing
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2018 journal article
The pressure in interfaces having cylindrical geometry
The Journal of Chemical Physics, 149(8), 084109.
TL;DR:
This work derives the statistical mechanical equations for the pressure tensor for an interfacial region of cylindrical geometry via the virial route and for the condition of mechanical (hydrostatic) equilibrium and reports the equation for the surface tension via the mechanical route.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: October 16, 2018
2017 journal article
Adhesion and friction in polymer films on solid substrates: conformal sites analysis and corresponding surface measurements
Soft Matter, 13(19), 3492–3505.
TL;DR:
This analysis establishes that three dimensionless parameters play important roles in determining differences from bulk behavior for thin polymer films near to surfaces: a microscopic wetting parameter, αwx, defined as the ratio of polymer-substrate interaction to polymer-polymer interaction; a dimensionless film thickness; and dimensionless temperature.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2017 journal article
Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins
Langmuir, 33(42), 11417–11428.
MeSH headings : Colloids; Electrolytes; Monte Carlo Method; Polyelectrolytes; Whey Proteins / chemistry
TL;DR:
Through physical chemistry parameters, free energies of interactions, and the mapping of amino acid pKa shifts and polyelectrolyte trajectories, the charge regulation mechanism is shown to be the most important contributor in protein-polyelectrolete complexation regardless of pH, dipole moment, and protein capacitance in a low salt regime.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2017 journal article
Computationally Mapping pKa Shifts due to the Presence of a Polyelectrolyte Chain around Milk Proteins
Langmuir, 33, 11417–11428.
Source: NC State University Libraries
Added: April 13, 2019
2017 journal article
Computer simulation of conductive linear sulfur chains confined in carbon nanotubes
Molecular Simulation, 43(7), 519–525.
author keywords: Sulfur; high-pressure; confinement
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2017 conference paper
Effect of Confinement on Melting in Nanopores
Spin Orbitronics and Topological Properties of Nanostructures. Presented at the Symmetry and Structural Properties of Condensed Matter.
Event: Symmetry and Structural Properties of Condensed Matter
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
2017 journal article
Molecular Modeling and Adsorption Properties of Ordered Silica-Templated CMK Mesoporous Carbons
LANGMUIR, 33(9), 2109–2121.
TL;DR:
The presence of interconnection results greatly improves the agreement with available experimental data by shifting the capillary condensation to lower pressures, and induces smoother adsorption/condensation isotherms, and desorption-evaporation curves show a sharp jump.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions
Langmuir, 33(42), 11231–11245.
TL;DR:
This work finds that, for multisite molecules, the presence of additional rotational degrees of freedom leads to unique changes in the shape of the tangential pressure profile, especially in larger pores, due to the direct relationship between the molecular density and the fluid-wall interactions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2017 journal article
The Nitric Oxide Dimer Reaction in Carbon Nanopores
The Journal of Physical Chemistry B, 122(13), 3604–3614.
TL;DR:
The ab initio and molecular simulation calculations show that the nitric oxide dimer forms a weak chemical bond with the carbon, and the bonding energy is more than 20 times stronger than the van der Waals energy assumed in the previous studies.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2016 journal article
Effect of confinement in nano-porous materials on the solubility of a supercritical gas
Molecular Physics, 114(22), 3294–3306.
author keywords: Supercritical gas; solubility; confinement; simulation; density functional theory
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2016 journal article
Liquid–Solid Nanofriction and Interfacial Wetting
Langmuir, 32(3), 743–750.
TL;DR:
The quantitative relationship between the nanofriction coefficient and the key parameter β which governs the vertical adhesive strength, opens up an opportunity for describing liquid flows on solid surfaces at the molecular level, with implications for the development of membrane and nanofluidic devices.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2016 journal article
Mean-field density functional theory of a nanoconfined classical, three-dimensional Heisenberg fluid. I. The role of molecular anchoring
JOURNAL OF CHEMICAL PHYSICS, 144(19).
TL;DR:
This work uses classical density functional theory (DFT) to investigate for the first time equilibrium properties of a Heisenberg fluid confined to nanoscopic slit pores of variable width and employs a Yukawa potential to model the distance dependence of the attractions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 article
Perturbation theories of the thermodynamics of polar and associating liquids: A historical perspective
Gubbins, K. E. (2016, May 25). FLUID PHASE EQUILIBRIA, Vol. 416, pp. 3–17.
author keywords: Equation of state; Molecular interactions; Phase behavior; Thermodynamic properties
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2016 journal article
Structure of Ice in Confinement: Water in Mesoporous Carbons
Journal of Chemical & Engineering Data, 61(12), 4252–4260.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2015 journal article
Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation
Zeitschrift Für Physikalische Chemie, 229(7-8), 1211–1223.
author keywords: Graphene Oxide; Ammonia; Water; Dissociation; Ab Initio; Density Functional Theory
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2015 journal article
Melting of Eutectic Mixtures in Silica and Carbon Nanopores
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 60(11), 3093–3100.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2014 article
Influence of microroughness on the wetting properties of nano-porous silica matrices
MOLECULAR PHYSICS, Vol. 112, pp. 2365–2371.
author keywords: wetting; nano-porous silica; contact angle; surface roughness
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2014 journal article
Pressure effects in confined nanophases
MOLECULAR SIMULATION, 40(7-9), 721–730.
author keywords: confinement; mechanical properties; high-pressure effects; porous materials
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2014 journal article
Thermodynamics of confined nano-phases
The Journal of Chemical Thermodynamics, 74, 169–183.
author keywords: Confinement effects; Adsorption; Phase change; Wetting; Pressure tensor
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2014 journal article
Water on Titanium Dioxide Surface: A Revisiting by Reactive Molecular Dynamics Simulations
LANGMUIR, 30(49), 14832–14840.
MeSH headings : Molecular Dynamics Simulation; Surface Properties; Titanium / chemistry; Water / chemistry
TL;DR:
The simulations reveal that the water dissociation and the TiO2 surface chemistry change, and the new surface Ti-OH and O-H functional groups affect the orientation of other near-surface water molecules.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2013 journal article
Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal
The Journal of Chemical Physics, 139(19), 194707.
TL;DR:
This work combines temperature-programmed molecular dynamics simulation techniques and the ReaxFF reactive force field to generate realistic atomistic graphene oxide structures with different functional groups and defects.
(via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2013 journal article
Dynamics of nanoconfined water under pressure
PHYSICAL REVIEW E, 88(2).
TL;DR:
The application of pressure remarkably slows down the overall molecular dynamics, in agreement with previous observations, but most notably affects the slow relaxation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2013 journal article
High pressure effect in nanoporous carbon materials: Effects of pore geometry
Colloids and Surfaces A: Physicochemical and Engineering Aspects, 437, 33–41.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: NC State University Libraries, Crossref, NC State University Libraries
Added: August 6, 2018
2013 journal article
On the molecular origin of high-pressure effects in nanoconfinement: The role of surface chemistry and roughness
The Journal of Chemical Physics, 139(14), 144701.
TL;DR:
A molecular-simulation study of the pressure tensor of argon confined in slit-shaped nanopores with walls of various models, including carbon and silica materials shows that the pressure is strongly enhanced by confinement, arising from the effect of strongly attractive wall forces.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2013 journal article
Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation
JOURNAL OF CHEMICAL PHYSICS, 138(3).
MeSH headings : Adsorption; Ammonia / chemistry; Copper / chemistry; Molecular Dynamics Simulation; Organometallic Compounds / chemistry; Surface Properties; Water / chemistry
TL;DR:
Although water molecules do not demonstrate a strong interaction with the copper sites of Cu BTC, the existence of water molecules can substantially prevent ammonia from interacting with CuBTC, and thus reduce the amount of chemisorbed NH(3) molecules on CuBTC and stabilize the CuBTC framework to some extent.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2013 review
The theory of non-electrolyte solutions: an historical review
[Review of ]. MOLECULAR PHYSICS, 111(24), 3666–3697.
author keywords: solution theory history; polar liquids; perturbation theory; associating liquids; non-electrolyte solution
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 journal article
Activation of water on the TiO2 (110) surface: The case of Ti adatoms
JOURNAL OF CHEMICAL PHYSICS, 136(6).
MeSH headings : Adsorption; Models, Molecular; Surface Properties; Titanium / chemistry; Water / chemistry
TL;DR:
The results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to activate the water dissociation reaction, showing that a single water molecule dissociates exothermically with a small energy barrier.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 journal article
Analysis of the solvation structure of rubidium bromide under nanoconfinement
MOLECULAR SIMULATION, 38(14-15), 1209–1220.
author keywords: nanoconfinement; solvation; porous carbon electrode; molecular simulation
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 journal article
Atomistic models for disordered nanoporous carbons using reactive force fields
MICROPOROUS AND MESOPOROUS MATERIALS, 154, 24–37.
author keywords: Nanoporous carbon; Adsorption; Molecular simulation; Molecular dynamics; Monte Carlo
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 journal article
Imprinting substrate structures onto a nematic liquid crystal
JOURNAL OF CHEMICAL PHYSICS, 137(14).
author keywords: molecular orientation; Monte Carlo methods; nematic liquid crystals
TL;DR:
By means of Monte Carlo simulations in the grand canonical ensemble, the morphology of the nematic phase of a simple model liquid crystal interacting with an alternating sequence of chemically different stripes is studied.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 article
Molecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke
MOLECULAR SIMULATION, Vol. 38, pp. 1169–1170.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 journal article
Molecular behavior of water in TiO2 nano-slits with varying coverages of carbon: a molecular dynamics simulation study
Physical Chemistry Chemical Physics, 14(48), 16536.
TL;DR:
In this work, a slit pore model with a modified TiO(2) surface was presented and molecular dynamics simulations were performed to investigate the sorption and diffusion of water in these slits, finding that in the slits fully covered by carbon the diffusion coefficients of water are larger than that of bulk water.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2012 journal article
ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework
Physical Chemistry Chemical Physics, 14(32), 11327.
MeSH headings : Copper / chemistry; Molecular Dynamics Simulation; Organometallic Compounds / chemistry; Temperature; Tricarboxylic Acids / chemistry
TL;DR:
The thermal stability of a dehydrated Cu(3)(BTC)(2) (copper(II) benzene 1,3,5-tricarboxylate) metal-organic framework was studied by molecular dynamics simulation with a ReaxFF reactive force field and the RDF analysis shows that the long range correlations between Cu dimers disappear, indicating the loss of the main channels.
(via Semantic Scholar)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2012 journal article
Self-assembly of model amphiphilic Janus particles
JOURNAL OF CHEMICAL PHYSICS, 136(17).
TL;DR:
Investigating energy fluctuations and cluster size distributions, the aggregation line in a temperature-density-diagram is determined, where the reduced temperature is an inverse measure for the anisotropic coupling and clusters of various sizes depending on density and reduced temperature are found.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2012 journal article
Structural analysis of water and carbon tetrachloride adsorbed in activated carbon fibres
Physical Chemistry Chemical Physics, 14(19), 7145.
TL;DR:
X-ray diffraction studies of water and carbon tetrachloride adsorbed in nanoporous activated carbon fibres suggest that very high pressures arise within the pores, as has been observed in molecular simulations, and may give rise to the large change in electronic properties of the fibres after adsorption of guest molecules.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2012 journal article
Under pressure: Quasi-high pressure effects in nanopores
MICROPOROUS AND MESOPOROUS MATERIALS, 154, 19–23.
author keywords: Molecular simulation; Pressure tensor; Adsorption; Pressure enhancement
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Adsorption and diffusion of argon in disordered nanoporous carbons
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17(1), 189–199.
author keywords: Anomalous diffusion; Single-file diffusion; Nanoporous carbons; Simulation; Adsorption; Molecular dynamics; Activated carbons
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(9), 3748–3757.
TL;DR:
The results above show that the adsorption, structure, and dynamics of benzene confined in disordered porous carbons cannot be described in simple terms using an ideal model such as the slit pore geometry.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Adsorptive behavior of CO2, CH4 and their mixtures in carbon nanospace: a molecular simulation study
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(9), 3985–3996.
TL;DR:
The impact that variables such as pore size, pore morphology, pressure and mixture composition have on the performance of nanoporous carbons for CO(2) separation are discussed.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
An Apparent Critical Point in Binary Mixtures of Nitrotoluene with Alkanes: Experimental and Simulation Study
Journal of Computational Methods in Sciences and Engineering, 10, 575–586.
Source: NC State University Libraries
Added: April 17, 2019
2011 journal article
Novel ice structures in carbon nanopores: pressure enhancement effect of confinement
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(19), 9008–9013.
MeSH headings : Carbon / chemistry; Ice; Molecular Structure; Nanostructures / chemistry; Porosity; Pressure; Silicon Dioxide / chemistry; Surface Properties
TL;DR:
Experimental results on the structure and melting behavior of ice confined in multi-walled carbon nanotubes and ordered mesoporous carbon CMK-3, which is the carbon replica of a SBA-15 silica template, find evidence of cubic ice in the case of the carbon Nanotubes.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Pressure enhancement in carbon nanopores: a major confinement effect
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(38), 17163–17170.
TL;DR:
A molecular simulation study of the pressure tensor of an argon nanophase within slit-shaped carbon pores is reported and it is shown that the tangential pressure is positive and large, while the normal pressure can be positive or negative depending on pore width.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Simulating Local Adsorption Isotherms in Structurally Complex Porous Materials: A Direct Assessment of the Slit Pore Model
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2(3), 165–169.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
The role of molecular modeling in confined systems: impact and prospects
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(1), 58–85.
TL;DR:
The most important and useful methods that are based firmly on quantum mechanics and statistical mechanics, including ab intio and classical density functional theories, and Monte Carlo and molecular dynamics simulation are described.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 monograph
Theory of Molecular FluidsVolume 2: Applications
Sources: Crossref, NC State University Libraries
Added: March 29, 2019
2011 journal article
Toward Understanding Reactive Adsorption of Ammonia on Cu-MOF/Graphite Oxide Nanocomposites
LANGMUIR, 27(21), 13043–13051.
TL;DR:
The molecular simulations conducted on HKUST-1 support the trends observed experimentally and confirm the strong chemisorption of ammonia on the metallic centers of HKust-1, and higher adsorption capacities are predicted compared with the experimental results.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 article
Adsorption and diffusion of argon confined in ordered and disordered microporous carbons
Moore, J. D., Palmer, J. C., Liu, Y.-C., Roussel, T. J., Brennan, J. K., & Gubbins, K. E. (2010, June 15). APPLIED SURFACE SCIENCE, Vol. 256, pp. 5131–5136.
author keywords: Adsorption; Diffusion; Activated carbon; Carbon replica; Faujasite
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Dissociation of water over Ti-decorated C60
The Journal of Chemical Physics, 133(8), 084510.
TL;DR:
The results provide fundamental insights into the mechanisms of water dissociation on such a prototypical nanostructure and suggest that Ti-decorated C(60) could be exploited as a catalyst for water splitting to generate hydrogen.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2010 journal article
Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(25), 6632–6640.
TL;DR:
The adsorption and diffusion mechanisms of argon at 120 K were examined in a (25,0) single-walled carbon nanotube (SWCNT) bundle using a combination of Grand Canonical Monte Carlo and microcanonical molecular dynamics simulations.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Freezing of mixtures confined in silica nanopores: Experiment and molecular simulation
JOURNAL OF CHEMICAL PHYSICS, 133(8).
TL;DR:
No sharp change in the properties of the confined mixture occurs upon melting, which suggests that the confined system does not crystallize, and the composition of the mixture is shifted, upon confinement, toward the component having the strongest wall/fluid attraction.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Melting Behavior of Bromobenzene within Carbon Nanotubes
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 55(10), 4183–4189.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics
CARBON, 48(4), 1116–1123.
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 article
Molecular Modeling of Matter: Impact and Prospects in Engineering
Gubbins, K. E., & Moore, J. D. (2010, April 7). INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol. 49, pp. 3026–3046.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Ti-decorated C-60 as catalyst for hydrogen generation and storage
APPLIED PHYSICS LETTERS, 96(6).
author keywords: ab initio calculations; adsorption; catalysts; chemisorption; density functional theory; dissociation; fullerenes; hydrogen; hydrogen storage; moisture; nanostructured materials; titanium; water
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes
JOURNAL OF CHEMICAL PHYSICS, 133(9).
author keywords: argon; carbon nanotubes; krypton; mixtures; nanoporous materials; neon; self-diffusion; solvation; xenon
TL;DR:
The transition from single- file diffusion to Fickian diffusion in narrow cylindrical pores is investigated for systems of rigid single-walled armchair carbon nanotubes, solvated with binary mixtures of Lennard-Jones fluids and it is found that the single-file toFickian carbon nanOTube transition diameter is a unique property of the individual molecule's diameter and remains unchanged regardless of the mixture composition.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 chapter
Ab initio simulations of chemical reactions in nanostructured carbon materials
In V. A. Basiuk & P. Ugliengo (Eds.), Quantum chemical calculations of surfaces and interfaces of materials. Stevenson Ranch, Calif.: American Scientific Publishers,
Ed(s): . V. A. Basiuk & P. Ugliengo
Source: NC State University Libraries
Added: August 6, 2018
2009 journal article
Adsorption and Structure of Benzene on Silica Surfaces and in Nanopores
LANGMUIR, 25(18), 10648–10659.
TL;DR:
The results suggest that determining the experimental orientation of benzene in the vicinity of a silica surface is a difficult task even when the surface chemistry is known.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 conference paper
Crossover from Single-File to Fickian Diffusion in Carbon Nanotubes and Nanotube Bundles: Pure Components and Mixtures
In C. Chmelik, N. Kanellopoulos, J. Kärger, & D. Theodorou (Eds.), Diffusion Fundamentals III: Athens 2009 (pp. 164–182). Leipzig: Leipziger Universitätsverlag.
Ed(s): C. Chmelik, N. Kanellopoulos, J. Kärger & D. Theodorou
Event: Diffusion Fundamentals at Athens, Greece on August 23-26, 2009
Source: NC State University Libraries
Added: March 24, 2021
2009 journal article
Detailed structural models for activated carbons from molecular simulation
CARBON, 47(12), 2904–2913.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 journal article
Effect of Pressure on the Freezing of Pure Fluids and Mixtures Confined in Nanopores
JOURNAL OF PHYSICAL CHEMISTRY B, 113(42), 13874–13881.
TL;DR:
An extended version of this model is presented to confined systems for which an increase in the freezing temperature is observed, and it is shown that such a strong effect of pressure is not related to reduced compressibility within the pores.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 journal article
Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes
JOURNAL OF CHEMICAL PHYSICS, 131(1).
author keywords: biomedical materials; carbon nanotubes; drug delivery systems; drugs; encapsulation; molecular biophysics; molecular dynamics method; nanobiotechnology; proteins; van der Waals forces
MeSH headings : Drug Carriers / chemistry; Nanotubes, Carbon / chemistry; Peptides / chemistry; Proteins / chemistry; Quantum Theory
TL;DR:
It is found by performing steered MD simulations that the pulling force applied to the peptide reaches a maximum value, which demonstrates the ability of the CNTs to trap protein/peptide drugs.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 chapter
H2 Adsorption in Pristine and Li-Doped Carbon Replicas of FAU and EMT Zeolites
In S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos, & N. A. Seaton (Eds.), Characterization of Porous Solids VIII: Proceedings of the 8th International Conference on Characterization of Porous Solids (Vol. 318, pp. 32–39).
Ed(s): S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos & N. Seaton
Event: 8th International Symposium on the Characterisation of Porous Solids at University of Edinburgh on June 10-13, 2008
Sources: NC State University Libraries, NC State University Libraries
Added: March 17, 2021
2009 conference paper
Hybrid Reverse Monte Carlo Simulations of Nano-Porous Carbons
In S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos, & N. A. Seaton (Eds.), Characterization of Porous Solids VIII, Proceedings of the 8th International Conference on Characterization of Porous Solids (Vol. 318, pp. 56–63). Cambridge: Royal Society of Chemistry.
Ed(s): S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos & N. Seaton
Event: 8th International Conference on Characterization of Porous Solids
Source: NC State University Libraries
Added: June 15, 2019
2009 journal article
Hydrogen storage enhanced in Li-doped carbon replica of zeolites: A possible route to achieve fuel cell demand
JOURNAL OF CHEMICAL PHYSICS, 130(17).
author keywords: adsorption; carbon nanotubes; doping; fuel cells; hydrogen storage; lithium; Monte Carlo methods; nanocomposites; nanoporous materials; nanotechnology; zeolites
TL;DR:
It is found that these new ordered composites and their Li-doped versions show very attractive hydrogen storage capacities at 77 and 298 K, respectively and are thus very promising materials for hydrogen storage issues by contrast with MOFs.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 journal article
Melting of mixtures in silica nanopores
PURE AND APPLIED CHEMISTRY, 81(10), 1953–1959.
author keywords: confinement mixture; controlled pore glasses; freezing; melting; solid-liquid phase diagrams
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 journal article
Modeling Micelle-Templated Mesoporous Material SBA-15: Atomistic Model and Gas Adsorption Studies
LANGMUIR, 25(10), 5802–5813.
TL;DR:
A realistic molecular model for mesoporous silica SBA-15, which includes both the large cylindrical mesopores and the smaller micropores in the pore walls is developed, and it is observed that the presence of themicropores leads to increased adsorption at low pressure compared to the case of a model without micropore walls.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 journal article
Molecular design of photoactive acenes for organic photovoltaics
JOURNAL OF CHEMICAL PHYSICS, 130(19).
author keywords: carrier mobility; density functional theory; infrared spectra; organic semiconductors; photovoltaic effects; ultraviolet spectra; visible spectra
TL;DR:
This work has shown that absorption spectra of cofacially packed acenes have a better overlap with the solar spectrum, which allows harvesting more of the solar energy from red photons.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 journal article
Multiscale Modeling of the Self-Assembly of Nonionic Poly(oxyethylene) Alkyl Ether Surfactants in Bulk and on Solid Surfaces
Abstracts of Papers of the American Chemical Society, 237.
Source: NC State University Libraries
Added: April 13, 2019
2009 journal article
Surface Nanostructure, Diffusion and Catalysis: The Role of Confinement and Surface Chemistry
Abstracts of Papers of the American Chemical Society, 237.
Source: NC State University Libraries
Added: April 13, 2019
2008 journal article
A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons
JOURNAL OF CHEMICAL PHYSICS, 128(3).
TL;DR:
D density functional theory calculations on the rotational isomerization of n-butane, 1-butene, and 1,3-butadiene show that the interactions with the carbon walls cause a dramatic change on the potential energy surface for pore sizes comparable to the molecular dimensions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation
JOURNAL OF CHEMICAL PHYSICS, 128(21).
TL;DR:
Using first principles calculations at the density functional theory level, studies demonstrate that the defective carbons can be used as catalysts for methane decomposition, without the need for other catalysts, and the catalytic sites can be regenerated by the deposition of carbon decomposed from methane, to make the hydrogen production a continuous process.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Diffusion dynamics of water controlled by topology of potential energy surface inside carbon nanotubes
PHYSICAL REVIEW B, 77(12).
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Isomerization kinetics of small hydrocarbons in confinement
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 14(2-3), 181–188.
author keywords: chemical reactions; confinement; carbon; density functional theory; variational transition state theory
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Melting behavior of water in cylindrical pores: carbon nanotubes and silica glasses
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(32), 4909–4919.
TL;DR:
The neutron diffraction data show that the cubic phase of ice is stabilized by the confinement in carbon nanotubes, as well as in silica mesopores, and persists up to temperatures of about 240 K, above which there is a transition to the hexagonal ice structure.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 chapter
Models of Porous Carbons
In Adsorption by Carbons (pp. 103–132).
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 29, 2019
2008 chapter
Molecular Modeling of Adsorption from the Gas Phase
In Handbook of Porous Solids (pp. 182–236).
Sources: Crossref, NC State University Libraries
Added: March 29, 2019
2008 journal article
Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(14), 1896–1906.
MeSH headings : Algorithms; Chlorides / chemistry; Computer Simulation; Fluorides / chemistry; Ions / chemistry; Lithium / chemistry; Molecular Conformation; Nanotechnology / methods; Nanotubes, Carbon / chemistry; Potassium / chemistry; Sodium / chemistry; Solvents / chemistry; Temperature; Water / chemistry
TL;DR:
The mobility of the ions and the stability of the coordination shells are greatly affected by the temperature in the nanotube as in the bulk solutions, and these results help to understand the biological and chemical processes at the high temperature.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons
FLUID PHASE EQUILIBRIA, 272(1-2), 18–31.
author keywords: Disordered nanoporous carbon; Macroscopic adsorption model; Reaction Ensemble Monte Carlo; Reaction equilibrium; Reactive adsorption isotherm
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 article
Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review
MOLECULAR SIMULATION, Vol. 34, pp. 119–146.
author keywords: Monte Carlo; reaction; equilibria; simulation
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 chapter
Ab Initio Simulations of Chemical Reactions in Nanostructured Carbon Materials
In V. A. Basiuk & P. Ugliengo (Eds.), Quantum Chemical Calculations of Surfaces and Interfaces of Materials. Valencia, CA: American Scientific Publishers.
Ed(s): V. Basiuk & P. Ugliengo
Source: NC State University Libraries
Added: April 13, 2019
2007 journal article
Adsorption and dynamics of argon in porous carbons
European Physical Journal. Special Topics, 141, 121–125.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2007 article
An apparent critical point in binary mixtures of m-nitrotoluene with n-alkanes; experimental and simulation study
Ratajczak, B., Sliwinska-Bartkowiak, M., Coasne, B., & Gubbins, K. E. (2007, December 1). JOURNAL OF NON-CRYSTALLINE SOLIDS, Vol. 353, pp. 4565–4569.
author keywords: dielectric properties; relaxation; electric modulus; Monte Carlo simulations; phases and equilibria
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Anisotropic self-diffusion in nanofluidic structures
JOURNAL OF PHYSICAL CHEMISTRY C, 111(43), 15493–15504.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Argon and krypton adsorption on templated mesoporous silicas: molecular simulation and experiment
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 13(5-6), 425–437.
author keywords: templated mesoporous silica materials; MCM-41; SBA-15; gas adsorption; molecular simulation; Monte Carlo
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Coarse graining of nonbonded degrees of freedom
PHYSICAL REVIEW LETTERS, 98(26).
MeSH headings : Algorithms; Chemistry, Physical / methods; Computer Simulation; Fourier Analysis; Models, Biological; Models, Chemical; Models, Molecular; Models, Statistical; Molecular Conformation; Solvents / chemistry; Thermodynamics
TL;DR:
There are no conservative forces between coarse-grained beads representing assemblies of nonbonded molecules nor between these beads and any other species in the system.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Confinement Effects on Chemical Reactions — Toward an Integrated Rational Catalyst Design
ChemInform, 38(34).
Sources: Crossref, NC State University Libraries
Added: March 29, 2019
2007 article
Confinement effects on chemical reactions - Toward an integrated rational catalyst design
Santiso, E. E., Kostov, M. K., George, A. M., Nardelli, M. B., & Gubbins, K. E. (2007, April 30). APPLIED SURFACE SCIENCE, Vol. 253, pp. 5570–5579.
author keywords: confinement effects; catalyst design; chemical reactions; graphitic carbons
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 chapter
Confinement effects on freezing of binary mixtures
In Studies in Surface Science and Catalysis (Vol. 160, pp. 667–674).
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2007 journal article
Crossover from normal to inverse temperature dependence in the adsorption of nonionic surfactants at hydrophilic surfaces and pore walls
JOURNAL OF PHYSICAL CHEMISTRY C, 111(43), 16045–16054.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Freezing of argon in ordered and disordered porous carbon
PHYSICAL REVIEW B, 76(8).
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Molecular dynamics study on diameter effect in structure of ethanol molecules confined in single-walled carbon nanotubes
JOURNAL OF PHYSICAL CHEMISTRY C, 111(43), 15677–15685.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 13(5-6), 485–490.
author keywords: benzene; capillary condensation; Monte Carlo simulation; nanoporous material
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Ring connectivity: Measuring network connectivity in network covalent solids
LANGMUIR, 23(3), 1123–1130.
TL;DR:
This work presents a method to calculate the ring connectivity, or clustering, of rings, and finds that in a set of models of disordered carbons, obtained using a reverse Monte Carlo procedure, the five-, six-, and seven-membered rings are connected together, forming clusters.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 conference paper
STRUCTURAL MODELING OF POROUS CARBONS USING A HYBRID REVERSE MONTE CARLO METHOD
Adsorption. Presented at the Selected Reports at the 4th Pacific Basin Conference on Adsorption Science and Technology.
Event: Selected Reports at the 4th Pacific Basin Conference on Adsorption Science and Technology
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
2006 conference paper
A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials
Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005, 160, 153–160.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2006 journal article
Adsorption and structure of argon in activated porous carbons
MOLECULAR SIMULATION, 32(7), 557–566.
author keywords: adsorption; structure; porous carbons; nano-domains
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
Adsorption of Simple Gases in MCM-41 Materials: The Role of Surface Roughness
LANGMUIR, 22(1), 194–202.
TL;DR:
Comparison with adsorption and neutron scattering experiments suggests that model B is too rough at the molecular scale but reproduces reasonably the surface disorder of real MCM-41 at larger length scales, while model A is smooth at small length scales in agreement with experiments but seems to be too ordered at large length scales.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 article
Adsorption, structure and dynamics of fluids in ordered and disordered models of porous carbons
MOLECULAR PHYSICS, Vol. 104, pp. 3491–3499.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde
JOURNAL OF CHEMICAL PHYSICS, 125(8).
TL;DR:
D density functional theory calculations on the unimolecular decomposition of formaldehyde within graphitic carbons show that the interactions with the carbon walls result in a lowering of the reaction barrier, and there is a shift of the equilibrium towards the formation of carbon monoxide and hydrogen at low temperatures.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 review
Effects of confinement on freezing and melting
[Review of ]. JOURNAL OF PHYSICS-CONDENSED MATTER, 18(6), R15–R68.
TL;DR:
Both simple and more complex adsorbates that are confined in various environments (slit or cylindrical pores and also disordered porous materials) are considered and how confinement affects the glass transition is addressed.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
Fast method for computing pore size distributions of model materials
LANGMUIR, 22(18), 7726–7731.
TL;DR:
A new technique for fast computation of pore size distributions of model materials from knowledge of the molecular coordinates is reported, validated by applying it to model structures, whose poresize distributions are already known.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
Freezing of fluids confined in a disordered nanoporous structure
Physical Review Letters, 97(10).
Source: NC State University Libraries
Added: August 6, 2018
2006 journal article
GCMC simulations of dynamic structural change of Cu-organic crystals with N-2 adsorption
JOURNAL OF EXPERIMENTAL NANOSCIENCE, 1(1), 91–95.
author keywords: metal-organic framework; gate adsorption; GCMC simulation; structure change
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 conference paper
Hybrid Reverse Monte Carlo Reconstruction and Simulation Studies
2006 International Conference on Nanoscience and Nanotechnology. Presented at the 2006 International Conference on Nanoscience and Nanotechnology.
Event: 2006 International Conference on Nanoscience and Nanotechnology
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
2006 chapter
Melting/Freezing in Narrow Pores; Dielectric and EPR Studies
In Nonlinear Dielectric Phenomena in Complex Liquids (pp. 357–366).
Sources: Crossref, NC State University Libraries
Added: March 29, 2019
2006 journal article
Mesoscale modeling of complex binary fluid mixtures: Towards an atomistic foundation of effective potentials
JOURNAL OF CHEMICAL PHYSICS, 124(7).
TL;DR:
This paper investigates ways to extract from equilibrium molecular-dynamics simulations of a fully atomistic model of binary mixtures of water and ethanol effective, pairwise additive potentials suitable to describe the interactions between coarse-grained molecules in corresponding mesoscale dissipative particle-dynamic simulations.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 conference paper
Modeling triblock surfactant templated mesoporous silicas (MCF and SBA-15): A mimetic simulation study
Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005, 160, 527–534.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2006 article
Molecular modeling and adsorption properties of porous carbons
Jain, S. K., Gubbins, K. E., Pellenq, R. J.-M., & Pikunic, J. P. (2006, October). CARBON, Vol. 44, pp. 2445–2451.
author keywords: porous carbon; modeling; molecular simulation; adsorption
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method
LANGMUIR, 22(24), 9942–9948.
MeSH headings : Carbon / chemistry; Chemistry / methods; Computer Simulation; Hydrogen / chemistry; Models, Molecular; Models, Statistical; Models, Theoretical; Monte Carlo Method; Sucrose / chemistry; Surface Properties; Thermodynamics
TL;DR:
A simulation protocol based on the reverse Monte Carlo method, which incorporates an energy constraint, is applied to model porous carbons in which hydrogen atoms are taken into account explicitly in addition to the carbon atoms and is found that the model reproduces the experimental pair correlation function with good accuracy.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
Simulated water adsorption in chemically heterogeneous carbon nanotubes
JOURNAL OF CHEMICAL PHYSICS, 124(7).
TL;DR:
The results show that the distribution of the carbonyl groups has a strong effect on the adsorption isotherms, and the results obtained are similar to those obtained in the absence of carbonyL groups.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 conference paper
Stability of porous carbon structures obtained from reverse Monte Carlo using tight binding and bond order Hamiltonians
Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005, 160, 169–176.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2006 journal article
Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies
MOLECULAR SIMULATION, 32(7), 567–577.
author keywords: reverse Monte Carlo; carbon; pore size distribution; diffusivity
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 article
Adsorption and catalysis: The effect of confinement on chemical reactions
Santiso, E. E., George, A. M., Turner, C. H., Kostov, M. K., Gubbins, K. E., Buongiorno-Nardelli, M., & Sliwinska-Bartkowiak, M. (2005, October 31). APPLIED SURFACE SCIENCE, Vol. 252, pp. 766–777.
author keywords: chemical reactions; confinement; porous carbons; molecular modeling
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
An experimental study of melting of CCl4 in carbon nanotubes
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7(22), 3884–3887.
MeSH headings : Carbon Tetrachloride / chemistry; Electric Capacitance; Nanotubes, Carbon / chemistry; Particle Size; Spectrum Analysis; Transition Temperature
TL;DR:
Dielectric relaxation spectroscopy measurements of the melting point of carbon tetrachloride confined within open-tip multi-walled carbon nanotubes with two different pore diameters suggest that all regions of adsorbate freeze at the same temperature, and that freezing occurs at higher temperatures upon reduction of the pore diameter.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Argon and nitrogen adsorption in disordered nanoporous carbons: Simulation and experiment
LANGMUIR, 21(10), 4431–4440.
TL;DR:
Experimental measurements of the isosteric heats of adsorption for argon and nitrogen in two microporous saccharose-based carbons, using a Tian-Calvet microcalorimeter are reported and pair correlation functions (argon-carbon and argon-argon) are determined from the simulations and are discussed as a function of pore filling.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Coarse-grained potentials from Widom's particle insertion method
MOLECULAR PHYSICS, 103(21-23), 3185–3193.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
16. Peace, Justice and Strong Institutions
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide
JOURNAL OF CHEMICAL PHYSICS, 122(9).
TL;DR:
The impact of alcohol additives on the self-assembly of surfactants in supercritical carbon dioxide is investigated using lattice Monte Carlo simulations, observing that all studied (model) alcohols reduce the critical micelle concentration and short-chain alcohols act as cosurfactants, directly influencing the properties of the aggregates.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Dissociation of water on defective carbon substrates
PHYSICAL REVIEW LETTERS, 95(13).
TL;DR:
Using calculations from first principles, it is found that water can dissociate over defective sites in graphene or nanotubes following many possible reaction pathways, some of which have activation barriers lower than half the value for the dissociation of bulk water.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Domain theory for capillary condensation hysteresis
PHYSICAL REVIEW B, 72(2).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Effect of Confinement on Chemical Reactions
Adsorption, 11(S1), 349–354.
author keywords: chemical reactions; confinement; porous carbon; density functional theory
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries, Web Of Science
Added: August 6, 2018
2005 journal article
Effect of Confinement on Freezing of CCl4 in Cylindrical Pores
Adsorption, 11(S1), 391–396.
author keywords: confinement; solid-fluid transitions; molecular simulation; dielectric relaxation; carbon nanotubes
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries, Web Of Science
Added: August 6, 2018
2005 journal article
Effect of temperature on the adsorption of water in porous carbons
LANGMUIR, 21(21), 9457–9467.
TL;DR:
The hysteresis critical temperature is found to be hundreds of degrees lower than the vapor-liquid critical temperature for bulk model water, i.e., the lowest temperature at which no hystereresis is detected.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 article
Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 355–360.
author keywords: reverse Monte Carlo; molecular simulation; activation; adsorption
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Freezing and melting of azeotropic mixtures confined in nanopores: experiment and molecular simulation
MOLECULAR PHYSICS, 103(21-23), 3103–3113.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 article
Freezing of mixtures confined in a slit nanopore
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 301–306.
author keywords: freezing; mixture; molecular simulation; confinement; solid-liquid phase diagram
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Freezing/melting of Lennard-Jones fluids in carbon nanotubes
APPLIED PHYSICS LETTERS, 86(10).
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Modeling triblock surfactant-templated mesostructured cellular foams
JOURNAL OF CHEMICAL PHYSICS, 123(13).
TL;DR:
Pore size distributions of the model structures are qualitatively comparable with the poresize distributions of MCFs obtained from adsorption experiments, and an increase in average pore size with oil concentration is observed, which is consistent with the experimental reportings.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Molecular modeling of freezing of simple fluids confined within carbon nanotubes
JOURNAL OF CHEMICAL PHYSICS, 122(14).
TL;DR:
The simulations show evidence of a rich phase behavior in confinement; a number of phases, some of them inhomogeneous, were observed for the pore sizes considered and were found to be in good agreement with recent dielectric relaxation spectroscopy experiments for CCl(4) confined within multiwalled carbon nanotubes.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Molecular simulation of gas adsorption in realistic models of silica nanopores
ANNALES DE CHIMIE-SCIENCE DES MATERIAUX, 30(4), 375–383.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Molecular-Based Equations of State at the Graduate Level
Chemical Engineering Education, 39, 250–257.
Source: NC State University Libraries
Added: April 13, 2019
2005 journal article
Pacific Rim Conference on Nanoscience
Molecular Simulation, 31, 385–388.
Source: NC State University Libraries
Added: June 15, 2019
2005 article
Simulated water adsorption isotherms in hydrophilic and hydrophobic cylindrical nanopores
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 397–401.
author keywords: SPC/E water; grand canonical Monte Carlo simulations; Debye-functional analysis; XRD pattern
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Solid/solid phase transitions in confined thin films: A zero temperature approach
JOURNAL OF CHEMICAL PHYSICS, 122(9).
TL;DR:
It is found that the two-dimensional order parameters Psi(4) (square symmetry) and PSI(6) (triangular symmetry) show unphysical behavior in the transition region between square and triangular symmetry, and in the present model they fail to predict the right location of the phase transitions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 article
Temperature effect on adsorption/desorption isotherms for a simple fluid confined within various nanopores
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 289–294.
author keywords: capillary condensation; Monte-Carlo simulation; nanoporous material; hysteresis
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 article
The effect of pore connectivity on water adsorption isotherms in non-activated graphitic nanopores
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 337–341.
author keywords: SPC/E water; carbon-slit pores; grand canonical Monte Carlo simulations
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Vapor-liquid and vapor-liquid-liquid equilibria of carbon dioxide/n-perfluoroalkane/n-alkane ternary mixtures
JOURNAL OF PHYSICAL CHEMISTRY B, 109(7), 2899–2910.
TL;DR:
These results are based on the SAFT-VR EOS (statistical associating fluid theory of variable range, equation of state), and the influence of temperature, pressure, composition, and chain length on the phase diagram is studied.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation
JOURNAL OF CHEMICAL PHYSICS, 122(23).
TL;DR:
Grand canonical Monte Carlo simulations are performed to study the adsorption of water in single-walled (6:6), (8:8), (10:10), (12:12), and (20:20) carbon nanotubes in the 248-548 K temperature range, and the hysteresis critical temperature is lower than the vapor-liquid critical temperature for bulk Simple Point Charge-Extended (SPCE) water model.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
A Graduate Course on Multi-Scale Modeling of Soft Matter
Chemical Engineering Education, 38(Fall), 242–249.
Source: NC State University Libraries
Added: April 17, 2019
2004 journal article
A grand canonical Monte Carlo study of adsorption and capillary phenomena in nanopores of various morphologies and topologies: Testing the BET and BJH characterization methods
PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, 21(2), 149–160.
author keywords: adsorption; capillary condensation; Monte Carlo; nanopores; pore morphology
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Anomalous temperature dependence of surfactant self-assembly from aqueous solution
PHYSICAL REVIEW LETTERS, 92(13).
TL;DR:
Using a lattice gas theory that allows for inhomogeneity, hydrogen bonding, and micelle formation, it is shown conclusively that all of these phenomena arise from hydrogen bonding between water and the surfactant headgroups.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Freezing and melting of binary mixtures confined in a nanopore
MOLECULAR PHYSICS, 102(19-20), 2149–2163.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 article
Freezing/melting behaviour within carbon nanotubes
Hung, F. R., Dudziak, G., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2004, January 20). MOLECULAR PHYSICS, Vol. 102, pp. 223–234.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Lattice Monte Carlo simulations of phase separation and micellization in supercritical CO2/surfactant systems: Effect of CO2 density
LANGMUIR, 20(2), 514–523.
TL;DR:
The predicted phase diagram is in qualitative agreement with experimental phase diagrams for nonionic surfactants in carbon dioxide, and shows that the micelles are spherical and that the extension of the mousellar core increases with increasing micellar size.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 review
Multi-scale molecular modeling of chemical reactivity
[Review of ]. MOLECULAR SIMULATION, 30(11-12), 699–748.
author keywords: multi-scale molecular modeling; chemical reactivity; quantum chemistry; statistical mechanics
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Phase Transitions and Chemical Reactions at the Nanoscale: Effects of Confinement
Abstracts of Papers of the American Chemical Society, 227.
Source: NC State University Libraries
Added: April 13, 2019
2004 article
Phase behavior of carbon dioxide mixtures with n-alkanes and n-perfluoroalkanes
Colina, C. M., Galindo, A., Blas, F. J., & Gubbins, K. E. (2004, August 15). FLUID PHASE EQUILIBRIA, Vol. 222, pp. 77–85.
author keywords: equation of state; SAFT; phase equilibria; solubility; carbon dioxide
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures
PHYSICAL REVIEW E, 70(6).
TL;DR:
The reaction ensemble Molecular dynamics method is analogous to the grand canonical ensemble molecular dynamics technique, while using some elements of the osmotic molecular dynamics method, and so simulates conditions that directly relate to real, open systems.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Simulated water adsorption isotherms in carbon nanopores
MOLECULAR PHYSICS, 102(3), 243–251.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 article
Special issue: Multi-scale molecular modeling
MOLECULAR SIMULATION, Vol. 30, pp. 697–697.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Structure and Dynamics of Fluids in Confined Geometries
Abstracts of Papers of the American Chemical Society, 227.
Source: NC State University Libraries
Added: April 13, 2019
2004 journal article
The Impact of Hydrogen Bonding on the Temperature Dependence of Surfactant Self-Assembly and Solubility in Aqueous Solution
Advances in Science & Technology, 42, 573–580.
Source: NC State University Libraries
Added: April 13, 2019
2004 journal article
The depletion attraction between pairs of colloid particles in polymer solution
MOLECULAR SIMULATION, 30(7), 437–449.
author keywords: potential of mean force; polymer flexibility; phase diagrams; colloid particles
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Thermodynamics of poly(dimethylsiloxane)/poly(ethylmethylsiloxane) (PDMS/PEMS) blends in the presence of high-pressure CO2
MACROMOLECULES, 37(7), 2588–2595.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 article
Tribute - Jack Gordon Powles - A celebration of his 80th birthday
Murad, S., & Gubbins, K. E. (2004, October 10). MOLECULAR PHYSICS, Vol. 102, pp. 1985-+.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 conference paper
Chemical Reactions in Highly Non-ideal Environments: Reactive Monte Carlo Simulations
AIP Conference Proceedings, 690, 374–375.
Event: The Monte Carlo Method in the Physical Sciences: Celebrating the 50th Anniversary of the Metropolis Algorithm at Los Alamos, New Mexico on June 9-11, 2003
Sources: NC State University Libraries, NC State University Libraries
Added: March 24, 2021
2003 journal article
Choosing and Evaluating Equations of State for Thermophysical Properties
Chemical Engineering Education, 37, 236–240.
Source: NC State University Libraries
Added: April 13, 2019
2003 journal article
Comparison between Adsorption in Pores of a Simple Geometry and Realistic Models of Porous Materials
MRS Proceedings, 790.
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
2003 journal article
Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction
JOURNAL OF CHEMICAL PHYSICS, 119(12), 6057–6067.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 conference paper
FREEZING/MELTING IN POROUS CARBONS
Adsorption Science and Technology. Presented at the Proceedings of the Third Pacific Basin Conference.
Event: Proceedings of the Third Pacific Basin Conference
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
2003 journal article
Formation of Spherical Micelles in a supercritical Solvent: Lattice Monte Carlo simulation and multicomponent solution model
MOLECULAR SIMULATION, 29(2), 139–157.
author keywords: lattice model of supercritical solvent-surfactant systems; multicomponent solution model; spherical micelles; thermodynamics
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Molecular Modeling of Nano-Porous Materials and Confined Fluids
Abstracts of Papers of the American Chemical Society, 226.
Source: NC State University Libraries
Added: April 13, 2019
2003 journal article
Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons
EUROPEAN PHYSICAL JOURNAL E, 12(1), 35–40.
MeSH headings : Computer Simulation; Diffusion; Macromolecular Substances; Models, Molecular; Molecular Conformation; Nanotechnology / methods; Nanotubes, Carbon / chemistry; Nitrogen Compounds / chemistry; Porosity; Reproducibility of Results; Rheology / methods; Sensitivity and Specificity; Solutions / chemistry
TL;DR:
It is observed that the self-diffusivity increases with temperature and exhibits a maximum with loading or adsorbate density, which is not observed in molecular dynamics simulations of fluids confined in slit pores.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Molecular models of porous carbons
CHEMISTRY AND PHYSICS OF CARBON, VOL. 28, (28), 41–228.
Source: NC State University Libraries
Added: August 6, 2018
2003 journal article
Phase separation and liquid crystal self-assembly in surfactant-inorganic-solvent systems
LANGMUIR, 19(6), 2049–2057.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Pore size distribution of porous glasses: A test of the independent pore model
LANGMUIR, 19(20), 8592–8604.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Structural Modeling of porous carbons: Constrained reverse Monte Carlo method
LANGMUIR, 19(20), 8565–8582.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 conference paper
The Influence of High-Pressure Carbon Dioxide on the Phase Behavior of PDMS/PEMS Blends: An Experimental and Theoretical Investigation
In G. Brunner, M. Perrut, & I. Kikic (Eds.), Proceedings of the 6th International Symposium on Supercritical Fluids. Vandoeuvre Cedex: Institut National Polytechnique de Lorraine.
Ed(s): G. Brunner, M. Perrut & I. Kikic
Event: 6th International Symposium on Supercritical Fluids at Versailles, France on April 28-30, 2003
Source: NC State University Libraries
Added: March 24, 2021
2003 journal article
Thermal properties of supercritical carbon dioxide by Monte Carlo simulations
MOLECULAR SIMULATION, 29(6-7), 405–412.
author keywords: fluctuations; carbon dioxide; 2CLJQ; Joule-Thomson coefficient; speed of sound
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Water adsorption in carbon-slit nanopores
LANGMUIR, 19(20), 8583–8591.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 conference paper
A New Molecular Model for Activated Carbons
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 377). International Adsorption Society (IK International Pub.
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
Source: NC State University Libraries
Added: April 3, 2021
2002 journal article
Accurate CO2 Joule-Thomson inversion curve by molecular simulations
FLUID PHASE EQUILIBRIA, 202(2), 253–262.
author keywords: carbon dioxide; Joule-Thomson inversion curved; molecular simulation; Monte Carlo method
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Adsorption of water in activated carbons: Effects of pore blocking and connectivity
LANGMUIR, 18(14), 5438–5447.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 conference paper
Chemical Reaction Equilibria in Carbon Micropores from Monte Carlo Simulation: 2NO = (NO)2 and N2 +3H2 = 2NH3
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 489). International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
Source: NC State University Libraries
Added: June 15, 2019
2002 journal article
Effect of confinement by porous materials on chemical reaction kinetics
JOURNAL OF CHEMICAL PHYSICS, 116(5), 2138–2148.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Existence of a Hexatic Phase in Confined Systems
Physical Review Letters, 89(7).
TL;DR:
Molecular simulations for simple fluids in narrow slit-shaped carbon pores exhibit crystal-hexatic and hexatic-liquid transitions that are consistent with Kosterlitz-Thouless-Halperin-Nelson-Young theory, and become weakly first order when the pore can accommodate two molecular layers.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 chapter
Freezing in Mesopores: Aniline in Silica Glasses and MCM-41
In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 467–474).
Sources: NC State University Libraries, Crossref, NC State University Libraries
Added: August 6, 2018
2002 journal article
Global phase diagrams for freezing in porous media
JOURNAL OF CHEMICAL PHYSICS, 116(3), 1147–1155.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 chapter
Influence of synthesis conditions on surface heterogeneity of M41 type materials studied with lattice Monte Carlo
In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 647–654).
Sources: NC State University Libraries, Crossref, NC State University Libraries
Added: August 6, 2018
2002 journal article
Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations
Fluid Phase Equilibria, 194(2002 Mar 30), 233–247.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2002 conference paper
Mimetic Synthesis of Templated Mesoporous Materials Using Molecular Simulation
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 434). International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
Source: NC State University Libraries
Added: April 3, 2021
2002 conference paper
Molecular Simulation of Capillary Phenomena in Controlled Pore Glasses
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 333). International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
Source: NC State University Libraries
Added: April 3, 2021
2002 conference paper
Molecular Simulation of Confined Nano-Phases
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Asorption, Nagasaki, May, 20-25, 2001 (p. 13). International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
Source: NC State University Libraries
Added: April 3, 2021
2002 journal article
Nitrogen adsorption in carbon aerogels: A molecular simulation study
LANGMUIR, 18(6), 2141–2151.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 article
Phase behavior of PVAC-PTAN block copolymer in supercritical carbon dioxide using SAFT
Colina, C. M., Hall, C. K., & Gubbins, K. E. (2002, March 30). FLUID PHASE EQUILIBRIA, Vol. 194, pp. 553–565.
author keywords: copolymer; cloud curves; critical micellar concentration; model; equation of state; SAFT
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Predictions of the Joule-Thomson inversion curve for the n-alkane series and carbon dioxide from the Soft-SAFT equation of state
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 41(5), 1069–1075.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 article
Realistic molecular models for saccharose-based carbons
Pikunic, J., Gubbins, K. E., Pellenq, R. J. M., Cohaut, N., Rannou, I., Gueth, J. M., … Rouzaud, J. N. (2002, August 15). APPLIED SURFACE SCIENCE, Vol. 196, pp. 98–104.
author keywords: carbons; adsorbent structure; reverse Monte Carlo
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 chapter
Reconstruction Method for the Characterization of Porous Carbons
In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 19–26).
Sources: NC State University Libraries, Crossref, NC State University Libraries
Added: August 6, 2018
2002 journal article
Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations
JOURNAL OF CHEMICAL PHYSICS, 116(3), 1171–1184.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 article
Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores
Turner, C. H., Brennan, J. K., Pikunic, J., & Gubbins, K. E. (2002, August 15). APPLIED SURFACE SCIENCE, Vol. 196, pp. 366–374.
author keywords: reaction; kinetics; equilibrium; carbon; pores; simulation
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 conference paper
Understanding Freezing Behavior in Porous Materials
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 341). International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption at Nagasaki, Japan on May 20-25, 2001
Source: NC State University Libraries
Added: April 3, 2021
2002 conference paper
Water in Porous Carbons: A Simulation Study
In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 426). Chiba: International Adsorption Society (IK International Pub.).
Ed(s): K. Kaneko, H. Kanoh & Y. Hanzawa
Event: 7th International Conference on Fundamentals of Adsorption (FOA7) at Nagasaki, Japan on May 20-25, 2001
Source: NC State University Libraries
Added: March 24, 2021
2001 chapter
Characterization of porous materials using molecular theory and simulation
In Advances in Chemical Engineering Volume 28 (pp. 203–250).
Sources: Crossref, NC State University Libraries
Added: April 17, 2019
2001 journal article
Computer simulation of isothermal mass transport in graphite slit pores
MOLECULAR SIMULATION, 27(5-6), 405–439.
author keywords: transport diffusion; non-equilibrium molecular dynamics; air separation; Stefan-Maxwell coefficients; micropores; adsorption
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Dielectric studies of freezing behavior in porous materials: Water and methanol in activated carbon fibres
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 3(7), 1179–1184.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Effect of confinement on chemical reaction equilibria: The reactions 2NO <->(NO)(2) and N-2+3H(2)<-> 2NH(3) in carbon micropores
JOURNAL OF CHEMICAL PHYSICS, 114(4), 1851–1859.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Effect of confinement on melting in slit-shaped pores: Experimental and simulation study of aniline in activated carbon fibers
MOLECULAR SIMULATION, 27(5-6), 323–337.
author keywords: melting; aniline; carbon fibers; dielectric relaxation spectroscopy
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Freezing behavior in porous glasses and MCM-41
Colloids and Surfaces. A, Physicochemical and Engineering Aspects, 187(2001 Aug. 31), 523–529.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2001 journal article
Freezing behavior in porous materials: Theory and experiments
Polish Journal of Chemistry, 75(4), 547–555.
Source: NC State University Libraries
Added: August 6, 2018
2001 chapter
Improved Molecular Models for Porous Carbons
In Studies in Surface Science and Catalysis (Vol. 132, pp. 647–652).
Sources: Crossref, NC State University Libraries
Added: April 13, 2019
2001 journal article
Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores
MOLECULAR PHYSICS, 99(24), 1991–2001.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Melting/freezing behavior of a fluid confined in porous glasses and MCM-41: Dielectric spectroscopy and molecular simulation
JOURNAL OF CHEMICAL PHYSICS, 114(2), 950–962.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 conference paper
Molecular Model of Gamma-Alumina: Nitrogen Adsorption and Pore Size Distribution
In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 317–320). New York: American Institute of Chemical Engineers.
Ed(s): P. Cummings & P. Westmorland
Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2000
Source: NC State University Libraries
Added: April 8, 2021
2001 book review
Molecular Simulation of Fluids
[Review of Molecular Simulation of Fluids, by R. J. Sadus]. International Journal of Thermophysics. Elsevier.
Source: NC State University Libraries
Added: April 8, 2021
2001 conference paper
Molecular Simulation: Some Recent Applications to Phase and Chemical Equilibria
In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 26–34). New York: American Institute of Chemical Engineers.
Ed(s): P. Cummings & P. Westmorland
Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2001
Source: NC State University Libraries
Added: April 8, 2021
2001 article
Molecular modeling of carbon aerogels
Gavalda, S., Kaneko, K., Thomson, K. T., & Gubbins, K. E. (2001, August 31). COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, Vol. 187, pp. 531–538.
author keywords: carbon aerogel; molecular simulation; adsorption
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 review
Molecular-based equations of state for associating fluids: A review of SAFT and related approaches
[Review of ]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 40(10), 2193–2211.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 conference paper
Simulations of Capillary Condensation in Porous Glasses
In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 292–295). New York: American Institute of Chemical Engineers.
Ed(s): P. Cummings & P. Westmorland
Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2001
Source: NC State University Libraries
Added: April 8, 2021
2001 journal article
Synthesis and characterization of templated mesoporous materials using molecular simulation
MOLECULAR SIMULATION, 27(5-6), 339–352.
author keywords: templated materials; surfactant; silica; hexagonal phase
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 conference paper
Water in Porous Carbons: A Simulation Study
In P. T. Cummings & P. R. Westmoreland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 264–268). New York, N.Y.: American Institute of Chemical Engineers.
Ed(s): P. Cummings & P. Westmoreland
Event: Foundations of Molecular Modeling and Simulation (FOMMS) Conference at Keystone, CO on July 23-28, 2001
Source: NC State University Libraries
Added: April 8, 2021
2001 article
Water in porous carbons
Brennan, J. K., Bandosz, T. J., Thomson, K. T., & Gubbins, K. E. (2001, August 31). COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, Vol. 187, pp. 539–568.
author keywords: water; activated carbons; adsorption; molecular modeling; molecular simulation
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2000 conference paper
AN IMPROVED MODEL OF MICROPOROUS CARBON MORPHOLOGY USING MOLECULAR SIMULATION
Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference.
Event: Proceedings of the Second Pacific Basin Conference
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
2000 journal article
Adsorption of water vapor-methane mixtures on activated carbons
LANGMUIR, 16(12), 5418–5424.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2000 chapter
Associating Fluids and Fluid Mixtures
In J. V. Sengers, R. F. Kayser, C. J. Peters, & H. J. White Jr. (Eds.), Equations of State for Fluids and Mixtures (pp. 435–478). Amsterdam: Elsevier.
Ed(s): J. Sengers, R. Kayser, C. Peters & H. White
Source: NC State University Libraries
Added: June 15, 2019
2000 chapter
Characterization of Controlled Pore Glasses: Molecular Simulations of Adsorption
In Studies in Surface Science and Catalysis (Vol. 128, pp. 61–69).
Sources: NC State University Libraries, Crossref, NC State University Libraries
Added: August 6, 2018
2000 journal article
Characterization of porous materials using density functional theory and molecular simulation
Characterization of Porous Solids V, 128(2000), 41–50.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2000 article
Combined diffusive and viscous transport of methane in a carbon slit pore
MOLECULAR SIMULATION, Vol. 25, pp. 209–227.
author keywords: transport diffusion; viscosity; Poiseuille flow; non-equilibrium molecular dynamics
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2000 conference paper
EFFECT OF CONFINEMENT ON CHEMICAL REACTION EQUILIBRIUM
Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference.
Event: Proceedings of the Second Pacific Basin Conference
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
2000 journal article
Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram
JOURNAL OF CHEMICAL PHYSICS, 112(24), 11048–11057.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2000 journal article
Experimental and simulation studies of melting and freezing in porous glasses
Characterization of Porous Solids V, 128(2000), 141–150.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2000 journal article
Modeling structural morphology of microporous carbons by reverse Monte Carlo
LANGMUIR, 16(13), 5761–5773.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2000 journal article
Molecular Modeling of Adsorption in Amorphous Nanoporous Materials
Abstracts of Papers of the American Chemical Society, 219, U590.
Source: NC State University Libraries
Added: June 15, 2019
2000 journal article
Molecular Modeling of Adsorption in Controlled Pore Glasses
Abstracts of Papers of the American Chemical Society, 219, U610.
Source: NC State University Libraries
Added: June 15, 2019
2000 journal article
Molecular simulation study of water-methanol mixtures in activated carbon pores
JOURNAL OF CHEMICAL PHYSICS, 113(16), 6933–6942.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2000 journal article
Molecular simulation study on freezing in nano-pores
Characterization of Porous Solids V, 128(2000), 31–40.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2000 journal article
Phase separation in confined systems
Reports on Progress in Physics, 63(4), 727–727.
Sources: Crossref, NC State University Libraries
Added: April 17, 2019
2000 journal article
Poiseuille flow of Lennard-Jones fluids in narrow slit pores
JOURNAL OF CHEMICAL PHYSICS, 112(4), 1984–1994.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2000 conference paper
UNDERSTANDING FREEZING BEHAVIOR IN PORES
Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference.
Event: Proceedings of the Second Pacific Basin Conference
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
1999 journal article
A molecular model for adsorption of water on activated carbon: Comparison of simulation and experiment
LANGMUIR, 15(2), 533–544.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 personal communication
A remarkable elevation of freezing temperature of CCl4 in graphitic micropores
Kaneko, K., Watanabe, A., Iiyama, T., Radhakrishan, R., & Gubbins, K. E. (1999, August 26).
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Adsorption of water-methanol mixtures in carbon and aluminosilicate pores: a molecular simulation study
MOLECULAR PHYSICS, 97(10), 1139–1148.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores
MOLECULAR PHYSICS, 97(8), 955–965.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Correlation functions of adsorbed fluids in porous glass: a computer simulation study
Molecular Physics, 96(12), 1795–1804.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
1999 journal article
Free energy studies of freezing in slit pores: an order-parameter approach using Monte Carlo simulation
MOLECULAR PHYSICS, 96(8), 1249–1267.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Freezing of simple fluids in microporous activated carbon fibers: Comparison of simulation and experiment
JOURNAL OF CHEMICAL PHYSICS, 111(19), 9058–9067.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Molecular Modeling of Adsorption in Amorphous Nanoporous Materials
Abstracts of Papers of the American Chemical Society, 217, U663.
Source: NC State University Libraries
Added: June 15, 2019
1999 journal article
Phase Transitions in Pores: Molecular Simulation and Experimental Results
Abstracts of Papers of the American Chemical Society, 217, U288.
Source: NC State University Libraries
Added: June 15, 2019
1999 review
Phase separation in confined systems
[Review of ]. REPORTS ON PROGRESS IN PHYSICS, 62(12), 1573–1659.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 article
Phase transitions in pores: Experimental and simulation studies of melting and freezing
Sliwinska-Bartkowiak, M., Gras, J., Sikorski, R., Radhakrishnan, R., Gelb, L., & Gubbins, K. E. (1999, August 31). LANGMUIR, Vol. 15, pp. 6060–6069.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Pore size distributions in porous glasses: A computer simulation study
LANGMUIR, 15(2), 305–308.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 article
Quasi-symmetry structure of CCl4 molecular assemblies in a graphitic nanopore: A grand canonical Monte Carlo simulation
Suzuki, T., Iiyama, T., Gubbins, K. E., & Kaneko, K. (1999, August 31). LANGMUIR, Vol. 15, pp. 5870–5875.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 article
SAFT prediction of vapour-liquid equilibria of mixtures containing carbon dioxide and aqueous monoethanolamine or diethanolamine
Button, J. K., & Gubbins, K. E. (1999, June). FLUID PHASE EQUILIBRIA, Vol. 158, pp. 175–181.
author keywords: vapour-liquid equilibrium; hydrogen bonding; alkanolamine; carbon dioxide; SAFT equation of state
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 journal article
Transport Properties of Inhomogeneous Fluid Mixtures
International Journal of Thermophysics, 20, 805–813.
author keywords: diffusion coefficients; fluids; inhomogeneous fluid mixtures; nonequilibrium statistical mechanics; transport coefficients; transport theory
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: April 22, 2019
1999 article
Transport diffusion of oxygen-nitrogen mixtures in graphite pores: A nonequilibrium molecular dynamics (NEMD) study
Travis, K. P., & Gubbins, K. E. (1999, August 31). LANGMUIR, Vol. 15, pp. 6050–6059.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1998 chapter
An Improved Model for Adsorption of Water and Aqueous Mixtures on Activated Carbons
In F. Meunier (Ed.), Fundamentals of Adsorption 6 (pp. 213–218). Paris: Elsevier.
Ed(s): F. Meunier
Source: NC State University Libraries
Added: June 15, 2019
1998 journal article
Characterization of Porous Glasses by Adsorption: Models, Simulation and Data Inversion
Fundamentals of Adsorption 6, 551–556.
Ed(s): F. Meunier
Source: NC State University Libraries
Added: June 15, 2019
1998 journal article
Characterization of Porous Glasses: Simulation Models, Adsorption Isotherms, and the Brunauer−Emmett−Teller Analysis Method
Langmuir, 14(8), 2097–2111.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries, Web Of Science
Added: August 6, 2018
1998 chapter
Liquid-Liquid Equilibria in Porous Glasses: Molecular Simulation and Experimental Results
In F. Meunier (Ed.), Fundamentals of Adsorption 6 (pp. 497–502). Paris: Elsevier.
Ed(s): F. Meunier
Source: NC State University Libraries
Added: June 15, 2019
1998 journal article
Modeling new adsorbents for ethylene/ethane separations by adsorption via π-complexation
Fluid Phase Equilibria, 150-151, 117–124.
author keywords: molecular model; ethane; ethylene; separation; adsorption; Monte Carlo simulation
Sources: Crossref, NC State University Libraries
Added: April 17, 2019
1998 journal article
Molecular simulation study of hydrophilic and hydrophobic behavior of activated carbon surfaces
Carbon, 36(10), 1433–1438.
author keywords: activated carbon; molecular simulation
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1998 journal article
Monte Carlo simulation of high-pressure phase equilibria in aqueous systems
Fluid Phase Equilibria, 150-151, 33–40.
author keywords: molecular simulation; histogram methods; critical state; Gibbs ensemble; vapor-liquid equilibria; intermolecular potentials; water; carbon dioxide
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1998 journal article
Phase coexistence properties of polarizable water models
Molecular Physics, 94(5), 803–808.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1998 journal article
Physical Adsorption; Forces and Phenomena. Series: International series of Monographs on Chemistry.
[Review of Physical Adsorption: Forces and Phenomena”, International Series of Monographs on Chemistry, by L. W. Bruch, M. W. Cole, & E. Zaremba]. Journal of the American Chemical Society, 120(24), 6198–6198.
Sources: Crossref, NC State University Libraries
Added: January 5, 2020
1998 chapter
Transport Diffusion of a Mixture of Oxygen and Nitrogen in a Carbon Slit via Dual Control Volume Grand Canonical Molecular Dynamics
In F. Meunier (Ed.), Fundamentals of Adsorption 6 (pp. 1161–1166). Paris: Elsevier.
Ed(s): F. Meunier
Source: NC State University Libraries
Added: June 15, 2019
1997 journal article
A Molecular Simulation Study of Pore Networking Effects
Molecular Simulation, 19(5-6), 267–283.
author keywords: slit pores; pore networks; grand canonical molecular dynamics; adsorption; hysteresis
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
A molecular simulation study of freezing/melting phenomena for Lennard-Jones methane in cylindrical nanoscale pores
The Journal of Chemical Physics, 107(22), 9659–9667.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
A study of viscosity inhomogeneity in porous media
The Journal of Chemical Physics, 106(11), 4684–4695.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Binary Liquid Mixtures in Nanoporous Materials: Phase Separation Kinetics, Wetting and Equilibrium Properties from Numerical Simulation
Abstracts of Papers of the American Chemical Society, 213, 349.
Source: NC State University Libraries
Added: June 15, 2019
1997 chapter
Chapter 15. Structure of porous adsorbents: Analysis using density functional theory and molecular simulation
In Studies in Surface Science and Catalysis (pp. 745–775).
TL;DR:
The pore size distribution analysis method based on nonlocal density functional theory (DFT) and on molecular simulation is reviewed and compared with classical PSD methods and applications to carbons and oxides are given.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Characterization of MCM-41 Using Molecular Simulation: Heterogeneity Effects
Langmuir, 13(6), 1737–1745.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Freezing/melting phenomena for Lennard-Jones methane in slit pores: A Monte Carlo study
The Journal of Chemical Physics, 106(7), 2865–2880.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Kinetics of liquid-liquid phase separation of a binary mixture in cylindrical pores
Physical Review E, 55(2), R1290–R1293.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Liquid-liquid phase separation in cylindrical pores: Quench molecular dynamics and Monte Carlo simulations
Physical Review E, 56(3), 3185–3196.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Liquid−Liquid Phase Equilibria in Porous Materials†
Langmuir, 13(5), 1182–1188.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Molecular Modeling of Selective Adsorption from Mixtures
MRS Proceedings, 497.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
1997 journal article
Phase coexistence properties of polarizable Stockmayer fluids
The Journal of Chemical Physics, 106(8), 3338–3347.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Phase separations for mixtures in well-characterized porous materials: Liquid–liquid transitions
Fluid Phase Equilibria, 136(1-2), 93–109.
author keywords: theory; experimental; computer simulation; data LLE
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Pore Width-Sensitive Filling Mechanism for CCl4 in a Graphitic Micropore by Computer Simulation
Langmuir, 13(9), 2545–2549.
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1997 journal article
Quasi-One-Dimensional Phase Transitions in Nanopores: Pore-Pore Correlation Effects
Physical Review Letters, 79(15), 2847–2850.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Quasihydrodynamics of nanofluid mixtures
Physical Review E, 56(5), 5367–5396.
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1997 chapter
Simulation Studies of Pore Blocking Phenomena in Model Porous Networks
In B. McEnaney, T. J. Mays, J. Rouqeurol, F. Rodriguez-Reinoso, K. S. W. Sing, & K. K. Unger (Eds.), Characterization of Porous Solids IV (pp. 65–72). London: Royal Society of Chemistry.
Ed(s): B. McEnaney, T. Mays, J. Rouqeurol, F. Rodriguez-Reinoso, K. Sing & K. Unger
Source: NC State University Libraries
Added: June 15, 2019
1997 journal article
Studies of binary liquid mixtures in cylindrical pores: phase separation, wetting and finite-size effects from Monte Carlo simulations
Physica A: Statistical Mechanics and Its Applications, 244(1-4), 112–123.
author keywords: liquid-liquid equilibria; pore systems
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1997 journal article
Theoretical Studies on the Hydrophilicity of Aluminophosphate
Recent Research Developments in Physical Chemistry, 1, 281–287.
Source: NC State University Libraries
Added: April 22, 2019
1997 chapter
Theory and Simulation of Adsorption in Micropores
In Physical Adsorption: Experiment, Theory and Applications (pp. 65–103).
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 chapter
Adsorption Isotherms of Associating Fluids in Slit-Like Pores. A Monte Carlo Simulation Study
In The Kluwer International Series in Engineering and Computer Science (pp. 993–1000).
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1996 journal article
Adsorption of Water on Activated Carbons: A Molecular Simulation Study
The Journal of Physical Chemistry, 100(4), 1189–1196.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 journal article
Effect of Surface Active Sites on Adsorption of Associating Chain Molecules in Pores: a Monte Carlo Study
Adsorption, 2(1), 59–68.
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1996 journal article
Grand canonical Monte Carlo simulation for nitrogen adsorption in graphitic slit micropores: effect of interlayer distance
Carbon, 34(7), 909–912.
author keywords: grand canonical Monte Carlo simulation; N-2 absorption; activated carbon fiber; micropore
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 journal article
Molecular Simulation of Fluid Phase Equilibria and Adsorption
Revue De l'Institut Français Du Pétrole, 51(1), 59–72.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 chapter
Molecular Simulation of Pure Fluid and Binary Mixture Adsorption in Buckytubes and MCM-41
In The Kluwer International Series in Engineering and Computer Science (pp. 563–570).
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1996 chapter
Molecular Simulations and Industrial Applications
In Molecular Simulation and Industrial Applications: Methods, Examples and Prospects (pp. 1–69). Amsterdam: Gordon & Breach Science Publisher.
Source: NC State University Libraries
Added: April 22, 2019
1996 journal article
Molecular Simulations of Phase Transitions in Pores
Molecular Simulation, 17(4-6), 333–367.
author keywords: phase transitions; pores; capillary condensation; layering transitions; melting; freezing; liquid-liquid equilibria
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 journal article
Molecular dynamics simulation of hydrogen bonding in monoethanolamine
Fluid Phase Equilibria, 116(1-2), 320–325.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 journal article
Molecular simulation of binary mixture adsorption in buckytubes and MCM-41
Adsorption, 2(1), 23–32.
author keywords: GCMC; DFT; adsorption; MCM-41; buckytube; simulation
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 conference paper
Monte Carlo Simulations of Adsorption of Nitrogen/Methane Mixtures in Zeolites
Proceedings of the Fifth World Congress of Chemical Engineering. Presented at the Fifth World Congress of Chemical Engineering, San Diego, CA.
Event: Fifth World Congress of Chemical Engineering at San Diego, CA
Source: NC State University Libraries
Added: June 15, 2019
1996 journal article
Phase Equilibria Calculations with a Modified SAFT Equation of State. 1. Pure Alkanes, Alkanols, and Water
Industrial & Engineering Chemistry Research, 35(12), 4727–4737.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 journal article
Phase Equilibria Calculations with a Modified SAFT Equation of State. 2. Binary Mixtures of n-Alkanes, 1-Alkanols, and Water
Industrial & Engineering Chemistry Research, 35(12), 4738–4746.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1996 chapter
Removal of Trace Pollutants by Adsorption: Density Functional Theory and Monte Carlo Simulation
In The Kluwer International Series in Engineering and Computer Science (pp. 855–863).
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1996 journal article
Separation of carbon dioxide–methane mixtures by adsorption: Effects of geometry and energetics on selectivity
The Journal of Chemical Physics, 104(20), 8126–8134.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 chapter
Simulation Studies of Pore Blocking Hysteresis in Model Porous Carbon Networks
In The Kluwer International Series in Engineering and Computer Science (pp. 571–578).
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
1996 journal article
Theoretical Studies on VPI-5. 2. Energy Decomposition Analysis of the Hydrophilicity
The Journal of Physical Chemistry, 100(30), 12424–12430.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 journal article
Thermodynamic scaling Gibbs ensemble Monte Carlo: a new method for determination of phase coexistence properties of fluids
Molecular Physics, 89(4), 965–974.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1996 book review
Thermodynamics
[Review of Thermodynamics, by K. S. Pitzer]. American Institute of Chemical Engineers.
Source: NC State University Libraries
Added: October 24, 2021
1995 journal article
Adsorption isotherms of associating chain molecules from Monte Carlo simulations
Molecular Physics, 85(1), 9–21.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
An Equation of State for Water from a Simplified Intermolecular Potential
Industrial & Engineering Chemistry Research, 34(10), 3662–3673.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Chemical Potentials and Adsorption Isotherms of Polymers Confined Between Parallel Plates
Chemical Engineering Science, 50, 2505.
Source: NC State University Libraries
Added: June 15, 2019
1995 journal article
Comment on the accuracy of Wertheim’s theory of associating fluids
The Journal of Chemical Physics, 103(9), 3868–3869.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Conference Reports
Molecular Simulation, 15(1), 57–63.
Sources: Crossref, NC State University Libraries, Web Of Science
Added: September 6, 2020
1995 journal article
Liquid-liquid phase transitions in pores
Molecular Physics, 84(5), 825–834.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Local thermodynamics of inhomogeneous fluids at equilibrium
Physical Review E, 51(1), 261–265.
TL;DR:
The distinction between the grand canonical potential and the integrated mechanical pressure is discussed in terms of scale invariance, and a similar analysis is made of the Helmholtz free energy.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Mixtures of Associating and Non-associating Chains on Activated Surfaces: A Monte Carlo Approach
Molecular Simulation, 15(3), 141–154.
author keywords: ASSOCIATING CHAINS; MIXTURES; GIBBS ENSEMBLE MONTE CARLO SIMULATIONS; SLIT PORES; ACTIVATED SURFACES; ADSORPTION
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Modeling Fluid Behavior in Well-Characterized Porous Materials
Accounts of Chemical Research, 28(7), 281–288.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Molecular Simulation and Theory of Associating Chain Molecules
International Journal of Thermophysics, 16(3), 705–713.
author keywords: ASSOCIATING FLUIDS; CHAIN FLUIDS; COMPUTER SIMULATIONS; EQUATION OF STATE; HYDROGEN BONDING; LENNARD-JONES; MONTE CARLO
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1995 journal article
Molecular Simulation of Fluid Adsorption in Buckytubes
Langmuir, 11(10), 3988–3996.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Molecular dynamics study of the self-diffusion of supercritical methane in slit-shaped graphitic micropores
Journal of the Chemical Society, Faraday Transactions, 91(9), 1377.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Molecular simulation of simple fluids and water in porous carbons
Fluid Phase Equilibria, 104, 145–158.
author keywords: MOLECULAR SIMULATION; ADSORPTION; WATER; POROUS CARBONS
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Monte Carlo Studies of Argon Adsorbed in 5A Zeolite Cavities
Bulletin of the Korean Chemical Society, 16, 725–729.
Source: NC State University Libraries
Added: April 22, 2019
1995 journal article
Optimizing Removal of Trace Components from Nitrogen/X Mixtures Using Adsorption: Theory and Simulation
Langmuir, 11(12), 4758–4764.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Spectroscopic and Simulation Studies of Adsorption and Removal of Hydrocarbons Using Novel Materials
Industrial & Engineering Chemistry Research, 34(12), 4170–4173.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Vapour-liquid equilibria in two-dimensional Lennard-Jones fluids: unperturbed and substrate-mediated films
Molecular Physics, 86(4), 599–612.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1995 journal article
Water adsorption in microporous graphitic carbons
Molecular Physics, 84(6), 1139–1153.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1994 chapter
Application of Molecular Theory to Phase Equilibrium Predictions
In S. I. Sandler (Ed.), Models for Thermodynamic and Phase Equilibrium Calculations (pp. 507–600). New York: Marcel Dekker.
Ed(s): S. Sandler
Source: NC State University Libraries
Added: June 15, 2019
1994 conference paper
Behavior of Fluids in Micropores
In M. G. Velarde & C. I. Christov (Eds.), Fluid Physics, Lecture Notes of Summer Schools, Proceedings of the Summer Course on Recent Advances in Fluid Physics (pp. 124–134). World Scientific.
Ed(s): M. Velarde & C. Christov
Event: Summer Course on Recent Advances in Fluid Physics at Almeria, Spain
Source: NC State University Libraries
Added: June 15, 2019
1994 journal article
Chemical potentials and adsorption isotherms of polymers confined between parallel plates
Chemical Engineering Science, 49(17), 2921–2929.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1994 journal article
Equation of State for Lennard-Jones Chains
The Journal of Physical Chemistry, 98(25), 6413–6419.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1994 chapter
FT-infrared spectroscopic and molecular simulation studies of adsorption of simple gases, methanol and water on aluminophosphates
In Characterization of Porous Solids III (pp. 61–70).
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1994 journal article
High-Pressure Adsorption of Methane and Ethane in Activated Carbon and Carbon Fibers
The Journal of Physical Chemistry, 98(22), 5709–5713.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1994 journal article
Molecular simulation of fluid adsorption in buckytubes and MCM-41
International Journal of Thermophysics, 15(6), 1115–1123.
author keywords: ADSORPTION; ALUMINOSILICATES; BUCKYTUBES; GRAND CANONICAL MONTE CARLO; ISOTHERMS; MCM-41; MESOPOROUS
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1994 journal article
Monte Carlo Implementation on the Connection Machine 2; Water in Graphite Pores
Molecular Simulation, 13(3), 205–219.
author keywords: CONNECTION MACHINE-2; ALGORITHM; GRAND CANONICAL MONTE-CARLO SIMULATION; WATER ADSORPTION; GRAPHITE PORE
TL;DR:
The implementation of Monte Carlo (Canonical and Grand Canonical Ensembles) codes on the Single Instruction Multi Data parallel supercomputer Connection Machine 2 are discussed and demonstrated.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1994 chapter
Pore Size Distribution Analysis and Networking: Studies of Microporous Sorbents
In Characterization of Porous Solids III (pp. 51–60).
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1994 journal article
Reactive canonical Monte Carlo
Molecular Physics, 81(3), 717–733.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1994 journal article
Spectroscopic Data on the Kinetics of Hydrate Formation and Decomposition
Annals of the New York Academy of Sciences, 715(1 Natural Gas H), 561–563.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1994 conference paper
Statistical Mechanical Treatment of Inhomogeneous Fluids: Molecular Simulation and Density Functional Theory
In M. G. Velarde & C. I. Christov (Eds.), Fluid Physics, Lecture Notes of Summer Schools, Proceedings of the Summer Course on Recent Advances in Fluid Physics (pp. 88–115). World Scientific.
Ed(s): M. Velarde & C. Christov
Event: Summer Course on Recent Advances in Fluid Physics at Almeria, Spain
Source: NC State University Libraries
Added: June 15, 2019
1994 journal article
The Oscillation of Solvation Forces in a Spherical Hard-Wall Pore
Bulletin of the Korean Chemical Society, 15(4), 274–275.
Source: NC State University Libraries
Added: April 22, 2019
1994 journal article
The Oscillations of Solvation Forces in a Spherical Hard-Wall Pore
Bulletin of the Korean Chemical Society, 15, 274–275.
Source: NC State University Libraries
Added: April 22, 2019
1994 chapter
The effect of pore geometry on adsorption behavior
In Characterization of Porous Solids III (pp. 41–50).
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1994 journal article
Theoretical studies on VPI-5. Origin of the hydrophilicity
Chemical Physics Letters, 227(6), 545–550.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1994 journal article
Theory and simulation of associating fluids: Lennard-Jones chains with association sites
Molecular Physics, 83(6), 1209–1222.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1994 journal article
Theory of Adsorption of Trace Components
The Journal of Physical Chemistry, 98(9), 2403–2411.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 chapter
Adsorption and Diffusion of Methane in Carbon Pores at Low Temperatures
In M. Suzuki (Ed.), Studies in Surface Science and Catalysis (pp. 301–308).
Ed(s): M. Suzuki
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1993 journal article
Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite
Molecular Physics, 80(1), 103–116.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Applications of molecular simulation
Fluid Phase Equilibria, 83, 1–14.
author keywords: MOLECULAR SIMULATION; INTERMOLECULAR POTENTIAL; PHASE EQUILIBRIA
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Generalized compressibility equation for inhomogeneous fluids at equilibrium
Physical Review E, 48(3), 1819–1822.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Influence of pore geometry on the design of microporous materials for methane storage
The Journal of Physical Chemistry, 97(2), 494–499.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Layering, freezing transitions, capillary condensation and diffusion of methane in slit carbon pores
Molecular Physics, 79(2), 373–391.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 chapter
Molecular Simulation of Adsorption and Diffusion in Vpi-5 and other Aluminophosphates
In Studies in Surface Science and Catalysis (pp. 105–112).
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1993 journal article
Molecular simulation of adsorption and diffusion in VPI 5 and other aluminophosphates
Langmuir, 9(3), 824–830.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Molecular simulation of fluid phase equilibria
Pure and Applied Chemistry, 65(5), 935–940.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Pore size distribution analysis of microporous carbons: a density functional theory approach
The Journal of Physical Chemistry, 97(18), 4786–4796.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Pore size heterogeneity and the carbon slit pore: a density functional theory model
Langmuir, 9(10), 2693–2702.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Simulation of hard triatomic and tetratomic molecules
Molecular Physics, 80(4), 957–976.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Solvation pressures for simple fluids in micropores
The Journal of Physical Chemistry, 97(4), 937–943.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
The Lennard-Jones equation of state revisited
Molecular Physics, 78(3), 591–618.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 conference paper
The Role of Molecular Theory and Simulation in Natural Gas-Related Physical Property Research
72nd Gas Processors Association Annual Convention Proceedings, 61–66.
Event: 72nd Gas Processors Association Annual Convention
Source: NC State University Libraries
Added: June 15, 2019
1993 journal article
The liquid structure and thermodynamic properties of Lennard-Jones spheres with association sites
Molecular Physics, 80(1), 65–89.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 chapter
Theoretical Interpretation and Classification of Adsorption Isotherms for Simple Fluids
In Studies in Surface Science and Catalysis (pp. 27–34).
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1993 journal article
Theoretical interpretation of adsorption behavior of simple fluids in slit pores
Langmuir, 9(7), 1801–1814.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Thermodynamic and structural properties of methanol-water mixtures: experiment, theory, and molecular simulation
Fluid Phase Equilibria, 83, 51–58.
author keywords: THEORY; EXPERIMENTS; COMPUTER SIMULATION; EQUATION-OF-STATE; ASSOCIATION; MIXTURES
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Transport theory of dense, strongly inhomogeneous fluids
The Journal of Chemical Physics, 99(11), 8970–8996.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1993 journal article
Triplet correlation function for hard sphere systems
Molecular Physics, 80(1), 91–101.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1992 journal article
A Monte Carlo Study of Methane Adsorption in Aluminophosphates and Porous Carbons
Journal of Molecular Liquids, 54(4), 239–251.
Sources: NC State University Libraries, NC State University Libraries
Added: June 15, 2019
1992 journal article
Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry
Fluid Phase Equilibria, 76, 21–35.
author keywords: ADSORPTION; ISOTHERMS CLASSIFICATION; DENSITY FUNCTIONAL THEORY; PURE COMPONENTS; STRUCTURELESS WALLS
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1992 journal article
Computer Simulation Study of Adsorption, Isosteric Heat and Phase Transitions of Methane on Graphite
MRS Proceedings, 290.
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1992 journal article
Dynamics of the Gay-Berne fluid
Physical Review A, 45(6), 3813–3822.
TL;DR:
Using molecular-dynamics computer simulation, the dynamical behavior of the isotropic and nematic phases of highly anisotropic molecular fluids is studied and the Debye diffusion model appears to explain the reorientational mechanism in the nematic phase.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1992 journal article
Molecular Simulation of Adsorption of Simple Gases in Aluminophosphates and Pillared Clays
MRS Proceedings, 290.
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1992 journal article
Monte Carlo study of quadrupolar Kihara fluids
Molecular Physics, 75(4), 881–895.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1992 journal article
Phase equilibria for associating Lennard-Jones fluids from theory and simulation
Molecular Physics, 77(6), 1033–1053.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1992 journal article
Physical theory for fluids of small associating molecules
The Journal of Physical Chemistry, 96(26), 10995–11004.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1992 journal article
Selective adsorption of simple mixtures in slit pores: a model of methane-ethane mixtures in carbon
The Journal of Physical Chemistry, 96(2), 845–854.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1992 journal article
Structure and thermodynamic properties of water–methanol mixtures: Role of the water–water interaction
The Journal of Chemical Physics, 97(4), 2626–2634.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1992 journal article
Structure of water-methanol binary mixtures: role of the water-water interaction
Molecular Physics, 76(5), 1221–1233.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1992 journal article
Thermodynamics of fluids of small associating molecules
Fluid Phase Equilibria, 76, 49–69.
author keywords: THEORY; EQUATION OF STATE; PERTURBED HARD SPHERE; POLAR NONPOLAR
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1991 journal article
A Molecular Simulation of A Liquid-crystal Model
Molecular Simulation, 7(5-6), 357–385.
author keywords: Liquid crystal; Gay-Berne fluid; pore
Sources: Crossref, NC State University Libraries
Added: September 6, 2020
1991 journal article
Computer Modeling and Chemical Technology
Molecular Simulation, 8.
Source: NC State University Libraries
Added: June 15, 2019
1991 journal article
Dense inhomogeneous fluids: Functional perturbation theory, the generalized Langevin equation, and kinetic theory
The Journal of Chemical Physics, 94(2), 1367–1384.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1991 journal article
Effect of molecular elongation on liquid-vapour properties: computer simulation and virial approximation
Physica A: Statistical Mechanics and Its Applications, 177(1-3), 174–181.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1991 book review
Fundamental Theory of Liquids - Method of Distribution Functions
[Review of Fundamental Theory of Liquids - Method of Distribution Functions, by G. A. Martynov]. UK: IOP (Institute of Physics) Publishing Ltd.
Source: NC State University Libraries
Added: October 24, 2021
1991 journal article
Liquid crystal phase diagram of the Gay-Berne fluid
Molecular Physics, 74(2), 405–424.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1991 journal article
Location of the isotropic-nematic transition in the Gay-Berne model
Molecular Physics, 72(3), 593–605.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1991 conference paper
Mixtures Confined to Narrow Pores: Computer Simulation and Theory
Proceedings of the 3rd International Conference on Fundamentals of Adsorption, 919–928. Engineering Foundation.
Event: 3rd International Conference on Fundamentals of Adsorption
Source: NC State University Libraries
Added: June 15, 2019
1991 journal article
Models for self‐diffusion in the square well fluid
The Journal of Chemical Physics, 94(4), 3132–3140.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1991 book review
Molecular Dynamics in Restricted Geometries
[Review of Molecular Dynamics in Restricted Geometries, by J. Klafter & J. M. Drake]. Journal of the American Chemical Society, 113(1), 387.
Sources: NC State University Libraries, NC State University Libraries
Added: October 24, 2021
1991 journal article
Molecular Simulation of a Model Liquid Crystal: Bulk and Confined Fluid
Molecular Simulation, 7, 357–385.
Source: NC State University Libraries
Added: June 15, 2019
1991 journal article
Properties of simple fluids in carbon micropores
Journal of the Chemical Society, Faraday Transactions, 87(13), 2011.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1991 chapter
Theory of Adsorption in Micropores
In Characterization of Porous Solids II, Proceedings of the IUPAC Symposium (COPS 11) (pp. 21–30).
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1991 chapter
Thermodynamics
In C. K. Colton (Ed.), Advances in Chemical Engineering (pp. 125–154). Academic Press.
Ed(s): C. Colton
Source: NC State University Libraries
Added: June 15, 2019
1990 journal article
A modified thermodynamic perturbation theory equation for molecules with fused hard sphere cores
The Journal of Physical Chemistry, 94(12), 5115–5120.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1990 journal article
Adsorption in carbon micropores at supercritical temperatures
The Journal of Physical Chemistry, 94(15), 6061–6069.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1990 journal article
Hydrogen bonding in liquid methanol
The Journal of Chemical Physics, 93(3), 1981–1994.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: April 21, 2019
1990 journal article
Layering transitions in cylindrical pores
The Journal of Chemical Physics, 93(1), 679–685.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1990 journal article
Liquid-vapour coexistence of the Gay-Berne fluid by Gibbs-ensemble simulation
Molecular Physics, 71(6), 1223–1231.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1990 journal article
Molecular Adsorption in Micropores
Chemical Engineering Progress, 86, 42–44.
Source: NC State University Libraries
Added: June 15, 2019
1990 journal article
New reference equation of state for associating liquids
Industrial & Engineering Chemistry Research, 29(8), 1709–1721.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1989 journal article
Hard‐sphere mixtures near a hard wall
The Journal of Chemical Physics, 90(7), 3704–3712.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1989 journal article
Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory
Molecular Simulation, 2(4-6), 393–411.
author keywords: Lennard-Jones mixture; cylindrical pores; molecular dynamics; mean field theory
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1989 journal article
Mixtures of associating spherical and chain molecules
Pure and Applied Chemistry, 61(6), 1021–1026.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1989 journal article
Molecular Simulation
Chemical Engineering Progress, 85, 23–27.
Source: NC State University Libraries
Added: June 15, 2019
1989 book review
Molecular Thermodynamics of Nonideal Fluids by L.L. Lee
[Review of Molecular Thermodynamics of Nonideal Fluids, by L. L. Lee]. Chemical Engineering Education, 23(4), 260.
Source: NC State University Libraries
Added: October 24, 2021
1989 journal article
Monte Carlo and simple theoretical calculations for ion-dipole mixtures
Molecular Physics, 66(2), 299–316.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1989 journal article
SAFT: Equation-of-state solution model for associating fluids
Fluid Phase Equilibria, 52, 31–38.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1989 journal article
The Future of Thermodynamics
Chemical Engineering Progress, 85(2), 38–49.
Source: NC State University Libraries
Added: June 15, 2019
1989 journal article
The Role of Computer Simulation in Studying Fluid Phase Equilibria
Molecular Simulation, 2(4-6), 223–252.
author keywords: Simulation; fluid phase equilibria; equations of state
TL;DR:
Some of the most promising methods for studying phase equilibria in fluid mixtures are reviewed, which can be divided into direct methods, which simulate the two-phase system itself, and indirect methods in which the chemical potential of a homogeneous phase is determined.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1989 journal article
Virial coefficients for the hard oblate spherocylinder fluid
Molecular Physics, 66(6), 1269–1272.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1988 journal article
Adsorption hysteresis in narrow pores
The Journal of Chemical Physics, 89(8), 5202–5205.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1988 conference paper
Capillary Condensation of Pure Fluids and Binary Mixtures in Narrow Pores
Proceedings of the International Symposium on Thermodynamics in Chemical Engineering and Industry. Presented at the International Symposium on Thermodynamics in Chemical Engineering and Industry, Beijing, China.
Event: International Symposium on Thermodynamics in Chemical Engineering and Industry at Beijing, China
Source: NC State University Libraries
Added: June 15, 2019
1988 journal article
Fluid mixtures in narrow cylindrical pores: Computer simulation and theory
International Journal of Thermophysics, 9(6), 1051–1060.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1988 journal article
Henry constants in non-ideal fluid mixtures
Molecular Physics, 65(5), 1235–1252.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1988 journal article
Lennard‐Jones fluids in cylindrical pores: Nonlocal theory and computer simulation
The Journal of Chemical Physics, 88(10), 6487–6500.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1988 journal article
Phase equilibria of associating fluids
Molecular Physics, 65(1), 1–31.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1988 journal article
Phase equilibria of associating fluids
Molecular Physics, 65(5), 1057–1079.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1988 journal article
Phase equilibria of associating fluids of spherical and chain molecules
International Journal of Thermophysics, 9(5), 769–779.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1987 journal article
A cost-benefit analysis of the industrial use of a phase equilibria prediction model based on the perturbation theory
Fluid Phase Equilibria, 38(1-2), 195–197.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1987 conference paper
Fluid Behavior in Micropores
Proceedings of the Second International Conference on Fundamentals of Adsorption, 463–471. Engineering Foundation.
Event: Second International Conference on Fundamentals of Adsorption
Source: NC State University Libraries
Added: June 15, 2019
1987 journal article
Lennard-Jones mixtures in cylindrical pores
Molecular Physics, 62(5), 1213–1224.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1987 journal article
Liquid-vapour coexistence in a cylindrical pore
Molecular Physics, 61(6), 1381–1390.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1987 journal article
Mixtures of polar and associating molecules
Pure and Applied Chemistry, 59(1), 53–60.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1987 journal article
Phase transitions in a cylindrical pore
Molecular Physics, 62(1), 215–226.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1987 journal article
The liquid–vapor interface of simple polar fluids. I. Integral equation and perturbation theories
The Journal of Chemical Physics, 86(4), 2286–2298.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1987 journal article
The liquid–vapor interface of simple polar fluids. II. Computer simulation
The Journal of Chemical Physics, 86(4), 2299–2308.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1987 journal article
Theory and simulation of associating liquid mixtures. II
Molecular Physics, 62(4), 843–860.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1986 journal article
A microscopic theory for spherical interfaces: Liquid drops in the canonical ensemble
The Journal of Chemical Physics, 85(1), 490–499.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1986 journal article
Adsorption and orientation of amphiphilic molecules at a liquid-liquid interface
Molecular Physics, 59(2), 227–239.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1986 journal article
Fluid behaviour in narrow pores
Journal of the Chemical Society, Faraday Transactions 2, 82(10), 1789.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1986 journal article
Integrals over pair- and triplet-correlation functions for the Lennard-Jones (12–6)-fluid
Molecular Physics, 57(2), 241–253.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1986 journal article
Liquid drops of polar molecules
The Journal of Chemical Physics, 85(4), 2178–2186.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1986 chapter
Molecular Orientation at the Free Liquid Surface
In C. A. Croxton (Ed.), Fluid Interfacial Phenomena (pp. 469–521). Wiley.
Ed(s): C. Croxton
Source: NC State University Libraries
Added: June 15, 2019
1986 journal article
Phase Transitions in Adsorbed Layers – General Discussion
Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 82(10), 1817–1869.
Sources: Web Of Science, NC State University Libraries
Added: October 28, 2021
1986 journal article
The Representation of Highly Non-Ideal Phase Equilibria Using Computer Graphics
Chemical Engineering Education, 20, 88–91.
Source: NC State University Libraries
Added: June 15, 2019
1986 journal article
Theory and simulation of associating liquid mixtures
Fluid Phase Equilibria, 29, 337–346.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1985 journal article
Adsorption and surface tension reduction at the vapor-liquid interface
The Journal of Physical Chemistry, 89(8), 1514–1519.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1985 journal article
Improvements in the Teaching of Staged Operations
Chemical Engineering Education, 19(3), 132–135.
Source: NC State University Libraries
Added: October 28, 2021
1985 journal article
Induction effects in fluid mixtures of dipolar-quadrupolar polarizable molecules
Molecular Physics, 54(5), 1129–1148.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1985 book review
Liquids and Liquid Mixtures, 3rd Edition By J. S. Rawlinson and F. L. Swinton
[Review of Liquids and Liquid Mixtures, by J. S. Rowlinson & F. L. Swinton]. Chemical Engineering Education, 20(2), 77.
Source: NC State University Libraries
Added: October 28, 2021
1985 journal article
Microscopic studies of fluids in pores: Computer simulation and mean-field theory
International Journal of Thermophysics, 6(6), 585–593.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1985 journal article
Renormalized perturbation theory for dipolar and quadrupolar polarizable liquids
Molecular Physics, 54(5), 1117–1128.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1985 journal article
The Use of Computer Graphics to Teach Thermodynamic Phase Diagrams
Chemical Engineering Education, 19(2), 78–82.
Source: NC State University Libraries
Added: October 28, 2021
1985 journal article
The liquid-vapour interface of simple models of nematic liquid crystals
Molecular Physics, 54(2), 321–332.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1985 journal article
The pressure tensor in an inhomogeneous fluid of non-spherical molecules
Molecular Physics, 55(3), 679–688.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1985 journal article
Theory and computer simulation studies of liquid mixtures
Fluid Phase Equilibria, 20, 1–25.
TL;DR:
Recent advances in understanding of the thermodynamics of molecularly simple liquid mixtures based on theory and computer simulation are reviewed and a summary is given of recent work on the vapour-liquid interface for simple mixtures.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1985 journal article
Thermodynamic properties of liquid mixtures of hydrogen chloride and tetrafluoromethane
Fluid Phase Equilibria, 22(1), 89–105.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1985 journal article
Three-dimensional PTx phase diagrams through interactive computer graphics
Fluid Phase Equilibria, 23(1), 59–78.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 journal article
A molecular dynamics study of liquid drops
The Journal of Chemical Physics, 81(1), 530–542.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 journal article
Induction effects in polar-polarizable liquid mixtures
Molecular Physics, 52(6), 1411–1429.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 journal article
Mixtures of quadrupolar hard dumbells
Molecular Physics, 51(4), 951–974.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 journal article
Molecular theory of capillarity (international series of monographs in chemistry, vol. 8)
Fluid Phase Equilibria, 16(2), 237–238.
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
1984 journal article
Pure quadrupolar dumbbell fluids. Theory and simulation
The Journal of Physical Chemistry, 88(26), 6559–6566.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 journal article
Structure of a Diatomic Fluid Near a Wall. II. Lennard-Jones Fluid
Molecular Physics, 51(1), 21–44.
Sources: Crossref, NC State University Libraries
Added: January 5, 2020
1984 journal article
The effect of non-axial quadrupole forces on the anisotropy of mean-squared force and torque
Chemical Physics Letters, 104(4), 407–408.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 journal article
The vapour-liquid interface for a Lennard-Jones model of argon-krypton mixtures
Molecular Physics, 53(5), 1113–1130.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1984 book
Theory of Molecular Fluids. I. Fundamentals
Oxford University Press.
Source: NC State University Libraries
Added: April 17, 2019
1984 journal article
Thermodynamics and structure of hard oblate spherocylinder fluids
Molecular Physics, 53(2), 397–420.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 chapter
A Review of Methods for Predicting Fluid Phase Equilibria: Theory and Computer Simulation
In Advances in Chemistry (pp. 73–106).
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
Classical thermodynamics of nonelectrolyte solutions
[Review of Classical thermodynamics of nonelectrolyte solutions, by H. C. Van Ness & M. M. Abbott]. AIChE Journal, 29(2), 349.
Sources: Crossref, NC State University Libraries
Added: January 5, 2020
1983 journal article
Comparisons of perturbation and integral equation theories for the angular pair correlation function in molecular fluids
Chemical Physics, 81(1-2), 87–98.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
Equations of state - new theories
Fluid Phase Equilibria, 13, 35–57.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
Equilibrium properties of the Gaussian overlap fluid. Monte Carlo simulation and thermodynamic perturbation theory
The Journal of Physical Chemistry, 87(15), 2852–2858.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
Fluid phase equilibriums: experiment, computer simulation, and theory
The Journal of Physical Chemistry, 87(23), 4573–4585.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 chapter
Molecular Thermodynamics of Dilute Solutes in Supercritical Solvents
In M. E. Paulaitis, J. M. L. Penniger, R. D. Gray Jr., & P. Davidson (Eds.), Chemical Engineering at Supercritical Fluid Conditions (p. 221). Ann Arbor Science.
Ed(s): M. Paulaitis, J. Penniger, R. Gray & P. Davidson
Source: NC State University Libraries
Added: October 28, 2021
1983 journal article
Molecular theory for fluids modelled with gaussian overlap potentials
Fluid Phase Equilibria, 13, 161–170.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
The Impact of Lionel Staveley's Research on the Theory of Liquid Mixtures
Revista Portuguesa De Quimica, 25, 74.
Source: NC State University Libraries
Added: June 15, 2019
1983 journal article
The chemical potential in non-ideal liquid mixtures
Molecular Physics, 49(5), 1121–1138.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
The effect of non-axial quadrupole forces on liquid properties
Chemical Physics Letters, 95(6), 541–543.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
Thermodynamic study of liquid mixtures of ethane and ethene
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 79(11), 2657.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
Thermodynamics of hard dumbell mixtures
Molecular Physics, 49(6), 1401–1415.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1983 journal article
Thermodynamics of liquid mixtures of nitrous oxide and ethene
Journal of the Chemical Society, Faraday Transactions 2, 79(9), 1399.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1982 conference paper
Experimental and Theoretical Studies of Dense Fluid Mixtures
In J. V. Sengers (Ed.), Proceedings of the Eighth Symposium on Thermophysical Properties (p. 303). American Society of Mechanical Engineers.
Ed(s): J. Sengers
Event: Eighth Symposium on Thermophysical Properties at New York, NY, USA
Source: NC State University Libraries
Added: November 6, 2021
1982 journal article
Free energy and vapour-liquid equilibria for a quadrupolar Lennard-Jones fluid
Molecular Physics, 45(1), 129–139.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1982 journal article
The chemical potential in dense fluids and fluid mixtures via computer simulation
Molecular Physics, 46(5), 1109–1128.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1982 journal article
The thermodynamics of symmetric two centre Lennard-Jones liquids
Molecular Physics, 45(6), 1209–1225.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1982 conference paper
Theory of Dilute Solutions
In J. V. Sengers (Ed.), Proceedings of the Eighth Symposium on Thermophysical Properties (p. 335). New York: American Society of Mechanical Engineers.
Ed(s): J. Sengers
Event: Eighth Symposium on Thermophysical Properties at New York, NY, USA
Source: NC State University Libraries
Added: November 6, 2021
1981 book review
Liquids and Their Properties: A Molecular Treatise with Applications
[Review of Liquids and Their Properties: A Molecular Treatise with Applications, by H. N. V. Temperley & D. H. Trevena]. Chemical Engineering Education, 15(2), 97.
Source: NC State University Libraries
Added: November 6, 2021
1981 conference paper
Molecular Orientation Effects Near Surfaces
Proceedings of the X Reunion de Fisica Estadistica, 3(Series A), 129.
Event: X Reunion de Fisica Estadistica at Cocoyoc, Mexico
Source: NC State University Libraries
Added: November 6, 2021
1981 journal article
Molecular orientation at a gas–liquid interface
Faraday Symp. Chem. Soc., 16(0), 59–70.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1981 journal article
Orientational structure at a vapor–liquid interface: Effect of electrostatic forces
The Journal of Chemical Physics, 75(3), 1325–1332.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1981 journal article
Prediction of thermal conductivity for dense fluids and fluid mixtures
AIChE Journal, 27(5), 864–866.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1981 journal article
Predictive methods for fluid phase equilibria: Molecular theory and empirical equations of state
Fluid Phase Equilibria, 7(2), 153–179.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1981 journal article
Research on Molecular Thermodynamics and Computer Simulation
Chemical Engineering Education, 15, 172.
Source: NC State University Libraries
Added: November 6, 2021
1981 journal article
Structure of a diatomic fluid near a wall. I
Molecular Physics, 44(3), 597–621.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1981 journal article
Structure of the liquid–vapor interface of molecular fluids: Homonuclear diatomic molecules
The Journal of Chemical Physics, 74(11), 6467–6479.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1981 journal article
The chemical potential from computer simulation
Molecular Physics, 43(3), 717–721.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1981 journal article
The thermodynamics of hydrogen and hydrogen-methane mixtures
Molecular Physics, 44(3), 581–595.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1981 journal article
Theory of Fluids of Non-axial Quadrupolar Molecules I. Thermodynamic Properties
Molecular Physics, 42(4), 817–841.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: January 5, 2020
1981 journal article
Theory of Fluids of Nonaxial Quadrupolar Molecules. II. Structural and Spectroscopic Properties
Molecular Physics, 42(4), 843–860.
Sources: Crossref, NC State University Libraries
Added: January 5, 2020
1981 journal article
Thermodynamics of liquid mixtures of xenon and carbon tetrafluoride
Journal of the Chemical Society, Faraday Transactions 2, 77(3), 425.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1980 journal article
A computer simulation for a simple model of liquid hydrogen chloride-time correlation functions
Molecular Physics, 40(1), 179–192.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1980 journal article
A molecular dynamics simulation of fluid hydrogen chloride
Molecular Physics, 40(2), 253–268.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1980 journal article
Determination of the quadrupole moment tensor of ethylene by collision-induced absorption
Chemical Physics Letters, 73(2), 278–282.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1980 journal article
Enthalpy of mixing of liquid hydrogen chloride and liquid xenon. Comparison of experiment and theory
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 76(0), 174.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1980 journal article
Molecular Orientation Effects Near Surfaces
Abstracts of Papers of the American Chemical Society, 180(115), 49.
Source: NC State University Libraries
Added: November 16, 2021
1980 conference paper
Some Uses of Statistical Thermodynamics
Proceedings of the Second International Conference on Phase Equilibria and Fluid Properties in the Chemical Industry, 623. EFCE Publishing Service.
Event: Second International Conference on Phase Equilibria and Fluid Properties in the Chemical Industry at Berlin, Germany on March 17-21, 1980
Source: NC State University Libraries
Added: November 16, 2021
1980 journal article
Structure factor of liquid vanadium tetrachloride
Molecular Physics, 39(1), 271–275.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1980 journal article
Structure of non-uniform molecular fluids: Integrodifferential equations for the density-orientation profile
Chemical Physics Letters, 76(2), 329–332.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1980 journal article
Thermodynamics of liquid mixtures of nitrous oxide and xenon
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 76(0), 2496.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1979 journal article
A computer simulation for a simple model of liquid hydrogen chloride
Molecular Physics, 38(3), 893–908.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1979 journal article
A correlation of the viscosity and thermal conductivity data of gaseous and liquid propane
Journal of Physical and Chemical Reference Data, 8(2), 559–575.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1979 journal article
Equation of state for the Lennard-Jones fluid
Molecular Physics, 37(5), 1429–1454.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1979 journal article
Molecular dynamics simulation of dense fluid methane
Molecular Physics, 37(3), 725–736.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1979 journal article
Molecular orientation at a vapor–liquid interface: Theoretical and computer simulation results for a model of chlorine
The Journal of Chemical Physics, 70(11), 4947–4951.
UN Sustainable Development Goal Categories
1. No Poverty
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1979 journal article
Progress in Liquid Physics
Fluid Phase Equilibria, 3(4), 326.
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
1979 book review
Review of Liquids and Solutions
[Review of Liquids and solutions : structure and dynamics, by P. Kruus]. Chemical Engineering Education, 13, 69.
Source: NC State University Libraries
Added: November 16, 2021
1979 journal article
Second-order perturbation theory for the angular pair correlation function in molecular fluids
Chemical Physics Letters, 65(1), 187–191.
UN Sustainable Development Goal Categories
1. No Poverty
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1979 journal article
Spherical harmonic expansion of the intermolecular site-site potential
Molecular Physics, 37(1), 129–140.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1979 journal article
The self-diffusion coefficient for a square well fluid
Chemical Physics Letters, 64(1), 142–145.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1979 book review
Viscosity and Diffusivity: A Predictive Treatment
[Review of Viscosity and Diffusivity. A Predictive Treatment, by J. H. Hildebrand]. Journal of the American Chemical Society, 101(9), 2508.
Source: NC State University Libraries
Added: November 16, 2021
1978 journal article
Comments on Self-Diffusion Coefficient for a Square-Well Fluid
Abstracts of Papers of the American Chemical Society, 175, 3.
Source: NC State University Libraries
Added: November 24, 2021
1978 journal article
Computer Simulation of Liquid-Vapor Surface of Molecular Fluids
Abstracts of Papers of the American Chemical Society, 175, 10.
Source: NC State University Libraries
Added: November 16, 2021
1978 chapter
Computer Simulation of the Liquid-Vapor Surface of Molecular Fluids
In P. Lykos (Ed.), Computer Modeling of Matter (pp. 76–85).
Ed(s): P. Lykos
Source: NC State University Libraries
Added: November 24, 2021
1978 chapter
Molecular Dynamics Simulation of Methane Using a Singularity-Free Algorithm
In Computer Modeling of Matter (pp. 62–71).
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1978 journal article
Molecular Dynamics Simulation of Methane Using a Singularity-Free Algorithm
Abstracts of Papers of the American Chemical Society, 176, 60.
Source: NC State University Libraries
Added: November 30, 2021
1978 journal article
Perturbation theory for molecular fluids: Third-order term in the Pople expansion
The Journal of Chemical Physics, 69(1), 182.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1978 report
Structure and Motion in Molecular Liquids, General Discussion
In Faraday Discussions (Vol. 66, pp. 160–183). Royal Society of Chemistry.
Source: NC State University Libraries
Added: June 15, 2019
1978 journal article
Structure and Motion in Molecular Liquids, General Discussion
Faraday Discussions, 66, 296–313.
Source: NC State University Libraries
Added: November 24, 2021
1978 journal article
Thermodynamic derivatives of correlation functions
Molecular Physics, 35(2), 315–328.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1978 journal article
Thermodynamics of binary liquid mixtures involving hydrogen bromide, hydrogen chloride and xenon
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 74(0), 893.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1978 journal article
Thermodynamics of polar liquid mixtures
Faraday Discussions of the Chemical Society, 66, 116.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1978 journal article
Thermodynamics of polyatomic fluid mixtures—I theory
Chemical Engineering Science, 33(7), 863–878.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1978 journal article
Thermodynamics of polyatomic fluid mixtures—II
Chemical Engineering Science, 33(7), 879–887.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1977 journal article
A correlation of the existing viscosity and thermal conductivity data of gaseous and liquid ethane
Journal of Physical and Chemical Reference Data, 6(4), 1167–1180.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1977 journal article
Atomic Dynamics in Liquids
[Review of Atomic Dynamics in Liquids, by N. H. March & M. P. Tosi]. Physics Today, 30(10), 69–71.
Sources: Crossref, NC State University Libraries
Added: January 5, 2020
1977 conference paper
Computer Simulations of Dense Fluids
Proceedings of the Seventh Symposium on Thermophysical Properties, 421. New York: American Society of Mechanical Engineers.
Event: Proceedings of the Seventh Symposium on Thermophysical Properties
Source: NC State University Libraries
Added: November 24, 2021
1977 journal article
Corresponding states correlation for thermal conductivity of dense fluids
Chemical Engineering Science, 32(5), 499–505.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1977 journal article
Liquids of Linear Molecules: Computer Simulations and Theory
Annual Review of Physical Chemistry, 28(1), 373–410.
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1977 chapter
Molecular Theories of Interfacial Tension
In D. O. Shah & R. S. Schecter (Eds.), Improved Oil Recovery by Surfactant and Polymer Flooding (pp. 119–159).
Ed(s): D. Shah & R. Schecter
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1977 chapter
Polar and Quadrupolar Fluid Mixtures
In ACS Symposium Series (pp. 344–368).
Sources: Crossref, NC State University Libraries
Added: April 23, 2019
1977 journal article
Surface tension of polar liquids
The Journal of Chemical Physics, 66(1), 364–365.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1976 journal article
Conformal solution theory for viscosity and thermal conductivity of mixtures
Molecular Physics, 31(3), 825–847.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1976 journal article
Monte carlo simulation of molecular fluids on a minicomputer
Journal of Computational Physics, 21(2), 227–237.
TL;DR:
The results of the Monte Carlo simulation of molecular liquids using a minicomputer agree very well with previous Monte Carlo results for such a system obtained on a CDC 6600.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1976 conference paper
Neutron Scattering From Dilute and Moderately Dense Gases
Proceedings of the Conference on Neutron Scattering. Presented at the Conference on Neutron Scattering, Gatlinburg, Tennessee.
Event: Conference on Neutron Scattering at Gatlinburg, Tennessee on June 6-10, 1976
Source: NC State University Libraries
Added: November 24, 2021
1976 journal article
The intermolecular potential for nitrogen
Chemical Physics Letters, 38(3), 405–406.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1976 journal article
Theory of Collision-Induced Adsorption in Liquids. 1. Rare Gas Liquids
Molecular Physics, 32(4), 989–994.
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1976 journal article
Theory of surface tension for molecular liquids. II. Perturbation theory calculations
The Journal of Chemical Physics, 64(6), 2569–2578.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1976 journal article
Thermodynamics of mixtures of nonspherical molecules. III. Fluid phase equilibria and critical loci
The Journal of Chemical Physics, 64(12), 5186–5197.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1976 journal article
Time-dependent triplet correlation functions and pressure derivative of the dynamic structure factor
Physical Review A, 13(1), 437–449.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1976 journal article
Vapor–liquid interfacial density‐orientation profiles for fluids with anisotropic potentials
The Journal of Chemical Physics, 64(4), 1852–1853.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1976 journal article
Viscosity of Cryogenic Liquid Mixtures, Including LNG
Advances in Cryogenic Engineering, 21, 501–508.
Sources: NC State University Libraries, NC State University Libraries
Added: June 15, 2019
1975 journal article
A new perturbation expansion for fluids of nonspherical molecules
The Journal of Chemical Physics, 63(4), 1490–1498.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1975 journal article
Calculation of the dielectric and Kerr constant angular correlation parameters
Molecular Physics, 30(5), 1481–1487.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1975 chapter
Equilibrium Properties of Molecular Fluids
In A. D. Buckingham (Ed.), Molecular Structure and Properties. Butterworths, London: International Review of Science.
Ed(s): A. Buckingham
Source: NC State University Libraries
Added: November 24, 2021
1975 journal article
Excess thermodynamic properties for liquid mixtures of non-spherical molecules
Molecular Physics, 29(3), 713–729.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1975 journal article
Mean squared torque in dense fluids
Molecular Physics, 30(5), 1607–1610.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1975 journal article
Theory of inelastic neutron scattering from molecular fluids
Journal of Statistical Physics, 13(4), 315–330.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1975 journal article
Theory of surface tension for molecular fluids
Molecular Physics, 30(1), 179–192.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1975 journal article
Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions
Industrial & Engineering Chemistry Fundamentals, 14(2), 143–144.
Sources: Crossref, NC State University Libraries
Added: April 20, 2019
1975 journal article
Thermodynamics of Mixtures of Non-Spherical Molecules. II. Strong Polar, Quadrupolar, and Overlap Forces
Molecular Physics, 30(6), 1649–1676.
Sources: Crossref, NC State University Libraries
Added: June 15, 2019
1974 journal article
Isothermal compressibility and partial molal volume for polyatomic liquids
The Journal of Chemical Physics, 60(9), 3449–3453.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1974 journal article
Molecular Principle of Corresponding States for Viscosity and Thermal Conductivity of Fluid Mixtures
Chemical Engineering Communications, 1(6), 281–290.
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
1974 journal article
Monte Carlo calculations of the mean squared force in molecular liquids
Chemical Physics Letters, 26(4), 610–612.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1974 journal article
Monte Carlo study of the angular pair correlation function in a liquid with quadrupolar forces
Chemical Physics Letters, 24(3), 453–456.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1974 journal article
Perturbation theory for equilibrium properties of molecular fluids
Molecular Physics, 28(4), 1005–1030.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1974 journal article
Perturbation theory for molecular fluids using a nonspherical reference potential
Chemical Physics Letters, 27(1), 144–148.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1974 journal article
The mean squared torque in pure and mixed dense fluids
Molecular Physics, 27(6), 1601–1612.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1974 journal article
The radial distribution function in fluid mixtures: Conformal solution theory and molecular dynamics results
Molecular Physics, 27(5), 1173–1183.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1973 journal article
Angular correlation effects in neutron diffraction from molecular fluids
Molecular Physics, 25(6), 1353–1375.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1973 journal article
Application of Molecular Concepts of Predicting Properties Needed for Design
Chemical Engineering Education, 7, 203.
Source: NC State University Libraries
Added: April 24, 2019
1973 book
Applied Statistical Mechanics
McGraw-Hill.
Source: NC State University Libraries
Added: June 15, 2019
1973 journal article
Monte Carlo study of perturbation theory for the radial distribution function
Molecular Physics, 25(2), 461–467.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1973 journal article
Monte Carlo study of the pair correlation function for a liquid with non-central forces
Chemical Physics Letters, 21(1), 123–126.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1973 conference paper
Perturbation Theory for Dense Fluid Transport Properties
Proceedings of the Sixth ASME Symposium on Thermophysical Properties. Presented at the The Sixth ASME Symposium on Thermophysical Properties.
Event: The Sixth ASME Symposium on Thermophysical Properties
Source: NC State University Libraries
Added: November 24, 2021
1973 journal article
Perturbation methods for calculating properties of liquid mixtures
AIChE Journal, 19(4), 684–698.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1973 chapter
Thermal transport coefficients for dense fluids
[Specialist Periodical Report on Statistical Mechanics]. In Statistical Mechanics (Vol. 1, pp. 194–253).
Sources: Crossref, NC State University Libraries
Added: April 24, 2019
1973 journal article
Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions
Industrial & Engineering Chemistry Fundamentals, 12(1), 18–25.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1973 journal article
Transport Coefficients for Dense Fluids
Bulletin of the American Physical Society, 18, 725.
Source: NC State University Libraries
Added: November 24, 2021
1972 journal article
Effect of salts on the diffusion of dissolved non-electrolytes
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 68(0), 1339.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1972 journal article
Partial molal volumes of gases dissolved in electrolyte solutions
The Journal of Physical Chemistry, 76(21), 3044–3049.
Sources: Crossref, NC State University Libraries
Added: March 29, 2019
1972 journal article
Perturbation theory for the angular pair correlation function in molecular fluids
Molecular Physics, 23(1), 187–191.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1972 journal article
Theory of diffusion of gases in protein solutions
The Canadian Journal of Chemical Engineering, 50(1), 85–88.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1972 journal article
Theory of gas solubility in mixed solvent systems
The Canadian Journal of Chemical Engineering, 50(3), 361–365.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1971 journal article
Density hierarchy for the time-dependent correlation functions
Physics Letters A, 37(4), 321–322.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1971 journal article
Kinetic Theory of Multicomponent Dense Fluid Mixtures of Rigid Spheres
The Journal of Chemical Physics, 55(1), 268–279.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1971 conference paper
Molecular Theory of Thermodynamic Factors in Solvent Extraction
Proceedings of the International Solvent Extraction Conference. Presented at the International Solvent Extraction Conference, The Hague.
Event: International Solvent Extraction Conference at The Hague
Source: NC State University Libraries
Added: November 24, 2021
1971 journal article
Perturbation theory for the radial distribution function
Molecular Physics, 22(6), 1089–1105.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1970 journal article
Correspondence Principle for Transport Properties of Dense Fluids. Nonpolar Polyatomic Fluids
Industrial & Engineering Chemistry Fundamentals, 9(1), 63–70.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1970 journal article
Diffusion of oxygen and hydrogen in aqueous potassium hydroxide solutions
The Journal of Physical Chemistry, 74(8), 1747–1751.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1969 journal article
Correspondence Principle for Transport Properties of Dense Fluids. Pure Monatomic Fluids
Industrial & Engineering Chemistry Fundamentals, 8(4), 791–795.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1969 journal article
Free volume theory for self-diffusivity of simple nonpolar liquids
AIChE Journal, 15(2), 306–307.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1969 journal article
Free volume theory for viscosity of simple nonpolar liquids. Part I. Pure components
AIChE Journal, 15(2), 264–269.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1969 journal article
Free volume theory for viscosity of simple nonpolar liquids. Part II. Mixtures
AIChE Journal, 15(2), 269–271.
UN Sustainable Development Goal Categories
16. Peace, Justice and Strong Institutions
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1969 journal article
Salting out of nonpolar gases in aqueous potassium hydroxide solutions
The Journal of Physical Chemistry, 73(2), 312–317.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1969 journal article
Solubility of nonpolar gases in concentrated electrolyte solutions
The Journal of Physical Chemistry, 73(3), 498–505.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1969 journal article
Viscosity of binary liquid mixtures near the critical mixing point
Transactions of the Faraday Society, 65, 1255.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1968 journal article
General Theory of the Long‐Range Pair‐Correlation Function
The Journal of Chemical Physics, 49(12), 5265–5269.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1968 journal article
Mutual diffusion in concentrated aqueous potassium hydroxide solutions
Transactions of the Faraday Society, 64, 2091.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1968 journal article
Temperature Dependence of the Rigid‐Sphere Diameter in the Enskog Equations
The Journal of Chemical Physics, 48(3), 1404–1405.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1967 journal article
Densities of potassium hydroxide solutions
Journal of Chemical & Engineering Data, 12(4), 525–526.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1967 journal article
Steady-state method for studying diffusion of gases in liquids
Chemical Engineering Science, 22(3), 309–311.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1966 journal article
Diffusion of gases in electrolytic solutions
AIChE Journal, 12(3), 548–552.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1965 journal article
Determination of Gas Solubilities in Electrolyte Solutions
Journal of Chromatographic Science, 3(3), 98–99.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1965 journal article
Determination of Gas Solubilities in Liquids
Journal of Chromatographic Science, 3(10), 330–332.
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1965 journal article
Solubility of Oxygen and Hydrocarbons in Phosphoric Acid
Journal of the Electrochemical Society, 112, C175.
Source: NC State University Libraries
Added: June 15, 2019
1965 journal article
The Solubility and Diffusivity of Oxygen in Electrolytic Solutions
Journal of The Electrochemical Society, 112(5), 469.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: April 21, 2019
1964 journal article
Solid Mixing Studies in Fluidized Beds
Transaction of the Institution of Chemical Engineers, 42, 323.
Source: NC State University Libraries
Added: April 24, 2019
1964 journal article
The Solubility and Diffusivity of Oxygen in Fuel Cell Electrolytes
Journal of the Electrochemical Society, 111, C178.
Source: NC State University Libraries
Added: April 24, 2019
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