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).

By: K. Shi n, E. Smith*, E. Santiso n & K. Gubbins n

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.

By: R. An n, C. Addington n, Y. Long n, K. Rotnicki*, M. Sliwinska-Bartkowiak*, M. Thommes*, K. Gubbins n

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).

By: K. Shi n, E. Santiso n & K. Gubbins n

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.

By: M. Schoen*, R. Evans*, K. Gubbins n, J. Rabe*, M. Thommes* & G. Jackson*

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.

By: K. Shi n, E. Santiso n & K. Gubbins n

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.

By: C. Qiao*, X. Yu*, X. Song*, T. Zhao*, X. Xu*, S. Zhao*, K. Gubbins n

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)
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.

By: K. Shi n, Y. Shen*, E. Santiso n & K. Gubbins n

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.

By: K. Shi n, E. Santiso n & K. Gubbins n

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).

By: M. Jazdzewska*, M. Sliwinska-Bartkowiak*, K. Domin*, D. Chudoba*, A. Beskrovnyi*, D. Neov*, K. Gubbins n

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.

By: K. Shi n, K. Gu*, Y. Shen*, D. Srivastava n, E. Santiso n & K. Gubbins n

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.

By: K. Gubbins n, K. Gu*, L. Huang*, Y. Long*, J. Mansell n, E. Santiso n, K. Shi n, M. Sliwinska-Bartkowiak, D. Srivastava n

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.

By: C. Addington n, Y. Long* & K. Gubbins n

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.

By: R. An n, L. Huang*, K. Mineart n, Y. Dong*, R. Spontak n & K. Gubbins n

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.

By: D. Srivastava n, E. Santiso n, K. Gubbins n & F. Barroso da Silva n

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
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.

By: D. Srivastava, E. Santiso, K. Gubbins & F. Silva

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.

By: C. Addington n, J. Mansell n & K. Gubbins n

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.

By: M. Sliwinska-Bartkowiak*, M. Jazdzewska*, K. Domin* & K. Gubbins n

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.

By: S. Jain, R. Pellenq*, K. Gubbins n & X. Peng*

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
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.

By: D. Srivastava n, E. Santiso n & K. Gubbins n

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.

By: D. Srivastava n, C. Turner*, E. Santiso n & K. Gubbins n

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.

By: Y. Hu*, L. Huang n, S. Zhao*, H. Liu* & K. Gubbins n

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.

By: R. An n, L. Huang*, Y. Long*, B. Kalanyan n, X. Lu* & K. Gubbins n

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
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).

By: S. Cattes*, K. Gubbins n & M. Schoen n

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.

By: K. Gubbins n

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.

By: K. Domin*, K. Chan*, H. Yung*, K. Gubbins n, M. Jarek, A. Sterczynska*, M. Sliwinska-Bartkowiak*

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.

By: L. Huang* & K. Gubbins n

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.

By: M. Sliwinska-Bartkowiak, M. Jazdzewska, M. Trafas, M. Kaczmarek-Klinowska & K. Gubbins n

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.

By: M. Sliwinska-Bartkowiak*, A. Sterczynska*, Y. Long* & K. Gubbins n

author keywords: wetting; nano-porous silica; contact angle; surface roughness
UN Sustainable Development Goal Categories
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.

By: B. Coasne*, Y. Long n & K. Gubbins n

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.

By: K. Gubbins n, Y. Long* & M. Śliwinska-Bartkowiak*

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.

By: L. Huang*, K. Gubbins n, L. Li* & X. Lu*

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.

By: L. Huang n, M. Seredych*, T. Bandosz*, A. van Duin*, X. Lu* & K. Gubbins n

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).

By: S. Diallo*, M. Jazdzewska*, J. Palmer n, E. Mamontov*, K. Gubbins n & M. Sliwinska-Bartkowiak*

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.

By: Y. Long n, M. Śliwińska-Bartkowiak*, H. Drozdowski*, M. Kempiński*, K. Phillips n, J. Palmer n, K. Gubbins n

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.

By: Y. Long n, J. Palmer n, B. Coasne*, M. Sliwinska-Bartkowiak*, G. Jackson*, E. Mueller, K. Gubbins n

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).

By: L. Huang n, T. Bandosz*, K. Joshi*, A. Duin* & K. Gubbins n

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.

By: K. Gubbins n

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.

By: K. Phillips n, J. Palmer* & K. Gubbins n

author keywords: nanoconfinement; solvation; porous carbon electrode; molecular simulation
UN Sustainable Development Goal Categories
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.

By: J. Palmer n & K. Gubbins n

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).

By: M. Greschek*, K. Gubbins n & M. Schoen n

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.

By: K. Gubbins n & M. Meunier

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.

By: M. Wei*, L. Zhang*, L. Lu*, Y. Zhu*, K. Gubbins n & X. Lu*

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.

By: L. Huang n, K. Joshi*, A. Duin*, T. Bandosz* & K. Gubbins n

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).

By: G. Rosenthal*, K. Gubbins n & S. Klapp*

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.

By: M. Śliwińska-Bartkowiak*, H. Drozdowski*, M. Kempiński*, M. Jażdżewska*, Y. Long n, J. Palmer n, K. Gubbins n

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.

By: J. Palmer n, J. Moore n, J. Brennan* & K. Gubbins n

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.

By: B. Coasne*, C. Alba-Simionesco*, F. Audonnet*, G. Dosseh* & K. Gubbins n

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.

By: J. Palmer n, J. Moore*, T. Roussel*, J. Brennan* & K. Gubbins n

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.

By: B. Ratajczak, M. Śliwinska-Bartkowiak, T. Kozioł, B. Coasne & K. Gubbins

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.

By: M. Jazdzewska*, M. Sliwinska-Bartkowiak*, A. Beskrovnyy*, S. Vasilovskiy*, S. Ting*, K. Chan*, L. Huang n, K. Gubbins n

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.

By: Y. Long n, J. Palmer n, B. Coasne*, M. Sliwinska-Bartkowiak* & K. Gubbins n

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.

By: J. Palmer n, J. Moore*, J. Brennan* & K. Gubbins n

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.

By: K. Gubbins n, Y. Liu n, J. Moore n & J. Palmer n

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

By: C. Gray, K. Gubbins* & C. Joslin

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.

By: C. Petit*, L. Huang n, J. Jagiello, J. Kenvin, K. Gubbins n & T. Bandosz*

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.

By: J. Moore n, J. Palmer n, Y. Liu n, T. Roussel*, J. Brennan* & K. Gubbins n

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.

By: Y. Liu n, L. Huang*, K. Gubbins n & M. Nardelli n

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)
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.

By: Y. Liu n, J. Moore n, T. Roussel n & K. Gubbins n

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.

By: M. Sliwinska-Bartkowiak, M. Jazdzewska, K. Gubbins* & L. Huang*

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.

By: J. Palmer n, A. Llobet*, S. Yeon*, J. Fischer*, Y. Shi*, Y. Gogotsi*, K. Gubbins n

UN Sustainable Development Goal Categories
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.

By: K. Gubbins n & J. Moore n

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).

By: L. Huang*, Y. Liu n, K. Gubbins n & M. Nardelli n

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
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).

By: Q. Chen*, J. Moore n, Y. Liu n, T. Roussel n, Q. Wang*, T. Wu*, K. Gubbins n

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,

By: E. Santiso, L. Huang, K. Gubbins, M. Kostov, A. George & M. Nardelli

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.

By: B. Coasne*, C. Alba-Simionesco*, F. Audonnet*, G. Dosseh* & K. Gubbins n

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
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.

By: Y. Liu, J. Moore, Q. Chen, T. Roussel, Q. Wang & K. Gubbins

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.

By: J. Palmer n, J. Brennan*, M. Hurley*, A. Balboa & K. Gubbins n

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)
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).

By: Q. Chen, Q. Wang*, Y. Liu n, T. Wu*, Y. Kang*, J. Moore n, K. Gubbins n

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).

By: T. Roussel, C. Bichara, R. Pellenq & K. Gubbins

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.

By: J. Palmer, S. Jain, K. Gubbins, N. Cohaut, J. Fischer, R. Dash, Y. Gogotsi

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).

By: T. Roussel n, C. Bichara*, K. Gubbins n & R. Pellenq*

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.

By: S. Bhattacharya n, B. Coasne*, F. Hung* & K. Gubbins n

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
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).

By: L. Huang*, D. Rocca*, S. Baroni*, K. Gubbins n & M. Nardelli n

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.

By: J. Moore & K. Gubbins

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.

By: K. Gubbins

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).

By: E. Santiso n, M. Nardelli n & K. Gubbins n

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
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).

By: L. Huang n, E. Santiso n, M. Nardelli n & K. Gubbins n

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
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.

By: E. Santiso n, M. Nardelli n & K. Gubbins n

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.

By: M. Sliwinska-Bartkowiak*, M. Jazdzewska*, L. Huang n & K. Gubbins n

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).

By: H. Bock, K. Gubbins* & J. Pikunic

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).

By: J. Pikunic, C. Lastoskie & K. Gubbins*

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.

By: M. Lisal*, P. Cosoli*, W. Smith*, S. Jain n & K. Gubbins n

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.

By: E. Santiso, L. Huang, M. Kostov, A. George, K. Gubbins & M. Nardelli

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.

By: B. Coasne, S. Jain & K. Gubbins

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.

By: B. Ratajczak*, M. Sliwinska-Bartkowiak*, B. Coasne* & K. Gubbins n

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.

By: H. Bock*, K. Gubbins n & M. Schoen*

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.

By: F. Hung*, S. Bhattacharya n, B. Coasne*, M. Thommes & K. Gubbins n

author keywords: templated mesoporous silica materials; MCM-41; SBA-15; gas adsorption; molecular simulation; Monte Carlo
UN Sustainable Development Goal Categories
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).

By: H. Bock n, K. Gubbins n & S. Klapp*

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
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).

By: E. Santiso*, M. Kostov*, A. George*, M. Nardelli* & K. Gubbins*

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.

By: E. Santiso n, M. Kostov n, A. George n, M. Nardelli n & K. Gubbins n

author keywords: confinement effects; catalyst design; chemical reactions; graphitic carbons
UN Sustainable Development Goal Categories
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.

By: O. Dietsch n, A. Eltekov n, H. Bock n, K. Gubbins n & G. Findenegg n

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).

By: B. Coasne*, S. Jain n, L. Naamar* & K. Gubbins n

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.

By: Q. Shao*, L. Huang*, J. Zhou*, L. Lu*, L. Zhang*, X. Lu*, S. Jiang*, K. Gubbins* ...

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.

By: B. Coasne*, C. Alba-Simionesco*, F. Audonnet*, G. Dosseh* & K. Gubbins*

author keywords: benzene; capillary condensation; Monte Carlo simulation; nanoporous material
UN Sustainable Development Goal Categories
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.

By: S. Jain n & K. Gubbins n

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.

By: S. Jain*, R. Pellenq* & K. Gubbins n

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.

By: F. Hung*, B. Coasne*, K. Gubbins*, F. Siperstein, M. Thommes & M. Sliwinska-Bartkowiak

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.

By: B. Coasne*, K. Gubbins n, F. Hung* & S. Jain n

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.

By: B. Coasne*, F. Hung*, R. Pellenq*, F. Siperstein* & K. Gubbins*

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
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.

By: B. Coasne*, S. Jain n & K. Gubbins n

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).

By: E. Santiso n, A. George n, K. Gubbins n & M. Nardelli n

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
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.

By: C. Alba-Simionesco*, B. Coasne n, G. Dosseh*, G. Dudziak*, K. Gubbins n, R. Radhakrishnan*, M. Sliwinska-Bartkowiak*

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
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.

By: S. Bhattacharya n & K. Gubbins n

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).

By: B. Coasne, S. Jain & K. Gubbins

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.

By: T. Nguyen*, S. Bhatia*, S. Jain n & K. Gubbins n

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).

By: M. Śliwńska-Bartkowiak*, G. Dudziak*, M. Kempińki*, W. Kempińki*, R. Radhakrishnan*, F. Hung n, K. Gubbins n

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).

By: . Silbermann*, S. Klapp*, M. Schoen*, N. Chennamsetty n, H. Bock n & K. Gubbins n

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.

By: S. Bhattacharya n, B. Coasne*, F. Hung n & K. Gubbins n

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.

By: S. Jain n, K. Gubbins n, R. Pellenq & J. Pikunic*

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.

By: S. Jain n, R. Pellenq n, J. Pikunic n & K. Gubbins n

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.

By: S. Jain n, J. Fuhr, R. Pellenq, J. Pikunic*, C. Bichara & K. Gubbins n

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.

By: T. Nguyen*, S. Bhatia*, S. Jain n & K. Gubbins n

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.

By: E. Santiso n, A. George n, C. Turner*, M. Kostov n, K. Gubbins n, M. Buongiorno-Nardelli n, M. Sliwinska-Bartkowiak*

author keywords: chemical reactions; confinement; porous carbons; molecular modeling
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

An experimental study of melting of CCl4 in carbon nanotubes

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7(22), 3884–3887.

By: M. Jazdzewska*, F. Hung n, K. Gubbins n & M. Sliwinska-Bartkowiak*

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
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.

By: J. Pikunic*, P. Llewellyn*, R. Pellenq* & K. Gubbins*

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.

By: N. Chennamsetty*, H. Bock* & K. Gubbins*

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).

By: N. Chennamsetty n, H. Bock n, L. Scanu n, F. Siperstein n & K. Gubbins n

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).

By: M. Kostov n, E. Santiso n, A. George n, K. Gubbins n & M. Nardelli n

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).

By: B. Coasne n, K. Gubbins n & R. Pellenq

UN Sustainable Development Goal Categories
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
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.

By: M. Sliwinska-Bartkowiak*, F. Hung n, E. Santiso n, B. Coasne n, G. Dudziak*, F. Siperstein*, K. Gubbins n

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.

By: A. Striolo*, K. Gubbins n, M. Gruszkiewicz, D. Cole, J. Simonson & A. Chialvo

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)
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.

By: S. Jain n, J. Pikunic n, R. Pellenq* & K. Gubbins n

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.

By: B. Coasne n, J. Czwartos, K. Gubbins, F. Hung & M. Sliwinska-Bartkowiak

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).

By: F. Hung n, K. Gubbins n, R. Radhakrishnan*, K. Szostak*, F. Beguin*, G. Dudziak*, M. Sliwinska-Bartkowiak*

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).

By: S. Bhattacharya n & K. Gubbins n

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
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.

By: B. Coasne, F. Hung*, F. Siperstein* & K. Gubbins*

UN Sustainable Development Goal Categories
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.

By: C. Colina, C. Olivera-Fuentes & K. Gubbins

Source: NC State University Libraries
Added: April 13, 2019

2005 journal article

Pacific Rim Conference on Nanoscience

Molecular Simulation, 31, 385–388.

By: N. Quirke, G. Parkinson, D. Evans & K. Gubbins

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.

By: A. Striolo*, P. Naicker*, A. Chialvo*, P. Cummings* & K. Gubbins n

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).

By: H. Bock n, K. Gubbins n & K. Ayappa*

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.

By: B. Coasne n, K. Gubbins n & R. Pellenq

author keywords: capillary condensation; Monte-Carlo simulation; nanoporous material; hysteresis
UN Sustainable Development Goal Categories
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)
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.

By: C. Colina n & K. Gubbins n

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.

By: F. Hung, S. Franzen & K. Gubbins

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.

By: B. Coasne n, K. Gubbins n & R. Pellenq*

author keywords: adsorption; capillary condensation; Monte Carlo; nanopores; pore morphology
UN Sustainable Development Goal Categories
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).

By: H. Bock n & K. Gubbins n

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.

By: B. Coasne*, J. Czwartos, K. Gubbins*, F. Hung* & M. Sliwinska-Bartkowiak

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.

By: F. Hung n, G. Dudziak*, M. Sliwinska-Bartkowiak* & K. Gubbins n

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.

By: L. Scanu n, K. Gubbins n & C. Hall n

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.

By: E. Santiso n & K. Gubbins n

author keywords: multi-scale molecular modeling; chemical reactivity; quantum chemistry; statistical mechanics
UN Sustainable Development Goal Categories
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.

By: B. Coasne, K. Gubbins, F. Hung, E. Santiso & M. Śliwinska-Bartkowiak

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.

By: C. Colina n, A. Galindo*, F. Blas* & K. Gubbins n

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).

By: J. Brennan*, M. Lisal*, K. Gubbins n & B. Rice*

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)
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.

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.

By: K. Gubbins n & R. Pellenq

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.

By: D. Cole, J. Simonson, M. Guszkiewicz, P. Cummings & K. Gubbins

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.

By: H. Bock & K. Gubbins

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.

By: T. Walker n, C. Colina n, K. Gubbins n & R. Spontak n

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-+.

By: S. Murad & K. Gubbins*

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.

By: J. Brennan*, C. Turner, B. Rice & K. Gubbins

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.

By: C. Colina & K. Gubbins

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.

By: B. Coasne n, J. Pikunic n, R. Pellenq* & K. Gubbins n

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.

By: C. Turner n & K. Gubbins n

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.

By: M. Lisal n, C. Hall n, K. Gubbins n & A. Panagiotopoulos*

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.

By: K. Gubbins, R. Pellenq & J. Pikunic

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.

By: J. Pikunic n & K. Gubbins n

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.

By: T. Bandosz, M. Biggs, K. Gubbins, Y. Hattori, T. Iiyama, K. Kaneko, J. Pikunic, K. Thomson

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.

By: F. Siperstein n & K. Gubbins n

UN Sustainable Development Goal Categories
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
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.

By: J. Pikunic n, C. Clinard n, N. Cohaut n, K. Gubbins n, J. Guet n, R. Pellenq n, I. Rannou n, J. Rouzaud n

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.

By: C. Colina, T. Walker, R. Spontak & K. Gubbins

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.

By: C. Colina n, C. Olivera-Fuentes*, F. Siperstein n, M. Lisal* & K. Gubbins n

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)
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.

By: J. Pikunic, K. Thomson & K. Gubbins

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.

By: C. Colina n, M. Lisal*, F. Siperstein n & K. Gubbins n

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.

By: J. Brennan n, K. Thomson n & K. Gubbins n

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

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.).

By: C. Turner & K. Gubbins

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.

By: C. Turner n, J. Brennan n, J. Johnson* & K. Gubbins n

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).

By: M. Sliwinska-Bartkowiak*, G. Dudziak*, R. Radhakrishnan* & K. Gubbins n

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).

By: F. Siperstein n & K. Gubbins n

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.

By: M. Lisal n, C. Hall n, K. Gubbins n & A. Panagiotopoulos*

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.).

By: F. Siperstein & K. Gubbins

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.).

By: L. Gelb & K. Gubbins

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.).

By: K. Gubbins

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.

By: S. Gavalda n, K. Gubbins n, Y. Hanzawa n, K. Kaneko n & K. Thomson n

UN Sustainable Development Goal Categories
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.

By: C. Colina n, C. Hall n & K. Gubbins n

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.

By: C. Colina*, L. Turrens*, K. Gubbins*, C. Olivera-Fuentes* & L. Vega*

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.

By: J. Pikunic n, K. Gubbins n, R. Pellenq*, N. Cohaut*, I. Rannou*, J. Gueth, C. Clinard*, J. Rouzaud*

author keywords: carbons; adsorbent structure; reverse Monte Carlo
UN Sustainable Development Goal Categories
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).

By: J. Pikunic n, C. Clinard*, N. Cohaut*, K. Gubbins n, J. Guet*, R. Pellenq*, I. Rannou*, J. Rouzaud*

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.

By: M. Lisal n, C. Hall n, K. Gubbins n & A. Panagiotopoulos*

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.

By: C. Turner n, J. Brennan n, J. Pikunic n & K. Gubbins n

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.).

By: R. Radhakrishnan, K. Gubbins, M. Sliwinska-Bartkowiak & K. Kaneko

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.).

By: J. Brennan, K. Thomson & K. Gubbins

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).

By: C. Lastoskie* & K. Gubbins n

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.

By: K. Travis* & K. Gubbins n

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.

By: M. Sliwinska-Bartkowiak*, G. Dudziak*, R. Sikorski*, R. Gras*, K. Gubbins n & R. Radhakrishnan n

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.

By: C. Turner n, J. Johnson* & K. Gubbins n

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.

By: M. Sliwinska-Bartkowiak*, G. Dudziak*, R. Gras*, R. Sikorski*, R. Radhakrishnan n & K. Gubbins n

UN Sustainable Development Goal Categories
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.

By: M. Sliwinska-Bartkowiak, G. Dudziak, R. Sikorski, R. Gras, K. Gubbins, R. Radhakrishnan, K. Kaneko

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).

By: J. Pikunic n, R. Pellenq*, K. Thomson n, J. Rouzaud*, P. Levitz* & K. Gubbins n

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.

By: C. Turner n, J. Pikunic n & K. Gubbins n

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.

By: M. Sliwinska-Bartkowiak*, G. Dudziak*, R. Sikorski*, R. Gras*,