Works (74)
Updated: April 4th, 2024 14:48
2024 article
Isothermal Titration Calorimetry Reveals Entropy-Driven Bisphenol A Epoxy Resin Adhesion to Metal Oxide Surfaces
Jani, P. K., Farias, B. V., Jain, R. K., Houston, K. R., Velev, O. D., Santiso, E. E., … Khan, S. A. (2024, January 31). MACROMOLECULES, Vol. 1.
Sources: Web Of Science, NC State University Libraries, ORCID
Added: February 1, 2024
2023 journal article
A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
JOURNAL OF CHEMICAL PHYSICS, 158(4).
aip.scitation.org (publisher PDF)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: March 13, 2023
2023 journal article
An atomically smooth container: Can the native oxide promote supercooling of liquid gallium?
ISCIENCE, 26(4).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: March 24, 2023
2023 journal article
Using Enhanced Sampling Simulations to Study the Conformational Space of Chiral Aromatic Peptoid Monomers
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19(24), 9457–9467.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: January 16, 2024
2022 article
Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data
Sattor, A. K., Pervaje, A. K., Pasquinelli, M. A., Khan, S. A., & Santiso, E. E. (2022, January 19). MACROMOLECULES, Vol. 1.
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: January 20, 2022
2021 journal article
Can we define a unique microscopic pressure in inhomogeneous fluids?
JOURNAL OF CHEMICAL PHYSICS, 154(8).
TL;DR:
The coarse-grained in-layer and in-pore tangential pressures are determined for Lennard-Jones argon adsorbed in realistic carbon slit pores, providing a better understanding of the pressure enhancement for strongly wetting systems.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: March 29, 2021
2021 journal article
DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol
JOURNAL OF PHYSICAL CHEMISTRY A, 125(23), 4943–4956.
TL;DR:
Calculations are used to show that esterification of TMCD and TPA will reduce and subsequently dehydrate a dimethyl tin oxide catalyst, becoming ligands on the now four-coordinate complex, a key first step in understanding polyester synthesis and avoiding undesirable side reactions during production.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: June 9, 2021
2021 journal article
SAFT-gamma-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water
JOURNAL OF PHYSICAL CHEMISTRY B, 125(15), 3867–3882.
TL;DR:
This work derives predictive combining rules within the SAFT-γ-Mie framework that account for the effect of ionization energies, partial charges, dipole moments, and quadrupole moments for molecular fragments and demonstrates their use to obtain realistic cross-interaction energies without the need for experimental data.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: May 24, 2021
2020 journal article
Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces
LANGMUIR, 36(7), 1822–1838.
TL;DR:
Simulation results indicate that the conformal sites theory works well with typical asymmetry of the potential parameters in the force field, however, care should be taken when applying the theory to strongly associating fluids, and in the low-pressure region where the active surface sites play an important role.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: March 23, 2020
2020 journal article
Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study
ACS APPLIED MATERIALS & INTERFACES, 12(42), 47879–47890.
author keywords: polymer adsorption; silica; copolymer sequences; coarse-graining; molecular dynamics
TL;DR:
An unexpectedly complex relationship between blockiness parameter and adhesion energy is discovered for intermediate vinyl alcohol (VA) content; adhesion strength to the silica slab was found to be maximal not for diblockCopolymers, but rather random-blocky copolymers with a moderately high degree of blockiness.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: December 21, 2020
2020 journal article
Exploring the physicochemical and morphological properties of peptide‐hybridized dendrimers ( DendriPeps ) and their aggregates
Journal of Polymer Science, 58(16), 2234–2247.
author keywords: dendrimets; DendriPeps; molecular dynamics; PAMAM; reversible aggregation
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: July 27, 2020
2020 journal article
Extending the fused-sphere SAFT-gamma Mie force field parameterization approach to poly(vinyl butyral) copolymers
JOURNAL OF CHEMICAL PHYSICS, 152(4).
TL;DR:
This study explores the application of the fused-sphere SAFT-γ Mie approach to copolymers and demonstrates its capabilities at modeling poly(vinyl alcohol-co-vinyl butyral) (PVB), an important commercial copolymer widely used as an interlayer in laminated safety glass applications.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: April 6, 2020
2020 journal article
Highly Efficient 1-Octene Hydroformylation at Low Syngas Pressure: From Single-Droplet Screening to Continuous Flow Synthesis
ACS CATALYSIS, 10(14), 7535–7542.
author keywords: hydroformylation; flow chemistry; BISBI; continuous organic synthesis; membrane flow reactor
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 17, 2020
2020 journal article
Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(9), 5548–5561.
TL;DR:
A Harasima/Ewald (H/E) method for calculating the long-range Coulombic contribution to the local axial pressure for rigid molecules is developed, and an alternative contour definition that is more appropriate for cylindrical geometry is proposed, which leads to physically realistic results for all three pressure tensor components.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: October 5, 2020
2020 journal article
Modified gaphene oxide (GO) particles in peptide hydrogels: a hybrid system enabling scheduled delivery of synergistic combinations of chemotherapeutics
JOURNAL OF MATERIALS CHEMISTRY B, 8(17), 3852–3868.
MeSH headings : Antibiotics, Antineoplastic / chemistry; Antibiotics, Antineoplastic / pharmacology; Cell Proliferation / drug effects; Cell Survival / drug effects; Doxorubicin / chemistry; Doxorubicin / pharmacology; Drug Delivery Systems; Drug Screening Assays, Antitumor; Graphite / chemistry; Humans; Hydrogels / chemistry; Molecular Dynamics Simulation; Particle Size; Peptides / chemistry; Surface Properties; Tumor Cells, Cultured
TL;DR:
A homogeneous composite comprising modified graphene oxide (GO) nanoparticles embedded in a Max8 peptide hydrogel, which provides controlled kinetics and molar ratios of release of doxorubicin (DOX) and gemcitabine (GEM) and is tested against a triple negative breast cancer cell line.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
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
2020 article
Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations
ANNUAL REVIEW OF FOOD SCIENCE AND TECHNOLOGY, VOL 11, Vol. 11, pp. 365–387.
author keywords: molecular dynamics; coarse graining; rare-event methods; constant-pH simulation; QSAR; GPCR; molecular interactions
MeSH headings : Computer Simulation; Dietary Proteins / administration & dosage; Dietary Proteins / chemistry; Food; Structure-Activity Relationship
TL;DR:
This review highlights several examples of advanced computer simulations at molecular, mesoscale, and multiscale levels that shed light on the mechanisms at play in foods, thereby facilitating their control.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
2. Zero Hunger
(OpenAlex)
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: April 27, 2020
2019 journal article
A CGenFF-based force field for simulations of peptoids with both cis and trans peptide bonds
JOURNAL OF COMPUTATIONAL CHEMISTRY, 40(22), 1946–1956.
author keywords: peptoids; CGenFF; CHARMM
MeSH headings : Molecular Dynamics Simulation; Molecular Structure; Peptides / chemistry; Peptoids / chemistry; Quantum Theory; Stereoisomerism; Thermodynamics
TL;DR:
CHARMM general force field (CGenFF) parameters developed to accurately represent peptoid conformational behavior are presented, with an emphasis on a correct representation of both the cis and trans isomers of the peptoid backbone.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
16. Peace, Justice and Strong Institutions
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: July 22, 2019
2019 journal article
Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces
Langmuir, 35(17), 5975–5986.
TL;DR:
This work presents a bottom-up strategy, developing a new two-dimensional (2D) coarse-grained surface model from the "bottom-level" atomistic model, for adsorption on highly heterogeneous surfaces with various types of defects.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: February 5, 2020
2019 journal article
Development of a fused-sphere SAFT-gamma Mie force field for poly(vinyl alcohol) and poly(ethylene)
JOURNAL OF CHEMICAL PHYSICS, 150(3).
TL;DR:
This work addresses two key issues in extending the SAFT-γ Mie coarse-graining methodology to polymers, including the treatment of polymer chain rigidity and the disparity between the structure of linear chains of tangent spheres and the structures of the real polymers.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: February 11, 2019
2019 chapter
Molecular Modeling in Crystallization
In A. Myerson, D. Erdemir, & A. Y. Lee (Eds.), Handbook of Industrial Crystallization (3rd ed.). Cambridge University Press.
Ed(s): A. Myerson, D. Erdemir & A. Lee
Source: NC State University Libraries
Added: April 23, 2019
2019 journal article
Molecular simulation of polymers with a SAFT-gamma Mie approach
MOLECULAR SIMULATION, 45(14-15), 1223–1241.
author keywords: Polymers; molecular dynamics; SAFT-gamma Mie; equations of state; force fields
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: September 3, 2019
2019 journal article
Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)
JOURNAL OF CHEMICAL PHYSICS, 151(10).
TL;DR:
The DPD simulations predict that the SDAPP nanophase separates into hydrophobic polymer domains and hydrophilic domains that percolate through the system at sufficiently high sulfonation and hydration levels, in agreement with experimental measurements in SDAPP.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: October 7, 2019
2019 journal article
Oxygen Vacancy Creation Energy in Mn-Containing Perovskites: An Effective Indicator for Chemical Looping with Oxygen Uncoupling
CHEMISTRY OF MATERIALS, 31(3), 689–698.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: March 4, 2019
2019 journal article
Spectroscopic and Rheological Cross-Analysis of Polyester Polyol Cure Behavior: Role of Polyester Secondary Hydroxyl Content
ACS OMEGA, 4(1), 932–939.
TL;DR:
The sol–gel transition of a series of polyester polyol resins possessing varied secondary hydroxyl content and reacted with a polymerized aliphatic isocyanate cross-linking agent is studied to elucidate the effect of molecular architecture on cure behavior.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: March 25, 2019
2019 journal article
Understanding Polymorph Selection of Sulfamerazine in Solution
CRYSTAL GROWTH & DESIGN, 19(12), 6925–6934.
TL;DR:
A large number of polymorphs can have a significant impact on important physical and chemical properties of pharmaceutical products, and empirical screening by using different solvent systems is often needed to assess these properties.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: December 30, 2019
2018 journal article
Ab initio analysis of nucleation reactions during tungsten atomic layer deposition on Si(100) and W(110) substrates
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 36(6).
Sources: Web Of Science, NC State University Libraries
Added: December 10, 2018
2018 journal article
Carbon Sequestration through CO2 Foam-Enhanced Oil Recovery: A Green Chemistry Perspective
ENGINEERING, 4(3), 336–342.
author keywords: Surfactants; Nanoparticles; Carbon sequestration; Enhanced oil recovery
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2018 journal article
High-density equation of state for a two-dimensional Lennard-Jones solid
The Journal of Chemical Physics, 148(17), 174505.
TL;DR:
A new equation of state for a two-dimensional Lennard-Jones (2D LJ-EOS) solid at high densities is presented, consisting of a zero-temperature contribution and vibrational contributions up to and including the second anharmonic term.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2018 journal article
Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT-gamma Mie Force Field
MACROMOLECULES, 51(23), 9526–9537.
Sources: NC State University Libraries, NC State University Libraries
Added: January 7, 2019
2018 journal article
Modelling nucleation from solution with the string method in the osmotic ensemble
MOLECULAR PHYSICS, 116(21-22), 2998–3007.
author keywords: Nucleation; supersaturation; free energy; osmotic ensemble
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: October 16, 2018
2018 journal article
Surface-Driven High-Pressure Processing
ENGINEERING, 4(3), 311–320.
author keywords: Confinement; High pressure; High pressure phase; High pressure reaction; High pressure manufacture; High pressure chemical processing
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 journal article
Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins
Langmuir, 33(42), 11417–11428.
MeSH headings : Colloids; Electrolytes; Monte Carlo Method; Polyelectrolytes; Whey Proteins / chemistry
TL;DR:
Through physical chemistry parameters, free energies of interactions, and the mapping of amino acid pKa shifts and polyelectrolyte trajectories, the charge regulation mechanism is shown to be the most important contributor in protein-polyelectrolete complexation regardless of pH, dipole moment, and protein capacitance in a low salt regime.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2017 journal article
Molecular modeling studies of peptoid polymers
AIMS Materials Science, 4(5), 1029–1051.
author keywords: peptoids; foldamer; molecular simulation; biomimetic
TL;DR:
A survey of computational efforts to understand and predict peptoid structures is provided and simulations at several levels of theory are described, along with their assumptions and results.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: April 5, 2019
2017 journal article
Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions
Langmuir, 33(42), 11231–11245.
TL;DR:
This work finds that, for multisite molecules, the presence of additional rotational degrees of freedom leads to unique changes in the shape of the tangential pressure profile, especially in larger pores, due to the direct relationship between the molecular density and the fluid-wall interactions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2017 journal article
The Nitric Oxide Dimer Reaction in Carbon Nanopores
The Journal of Physical Chemistry B, 122(13), 3604–3614.
TL;DR:
The ab initio and molecular simulation calculations show that the nitric oxide dimer forms a weak chemical bond with the carbon, and the bonding energy is more than 20 times stronger than the van der Waals energy assumed in the previous studies.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018
2016 journal article
A combined approach for predicting the cytotoxic effect of drug-nanoaggregates
Journal of Materials Chemistry B, 4(40), 6516–6523.
TL;DR:
In silico and spectroscopic analysis indicate that released etoposide nanoaggregates have a different structure, stability, and bioactivity, which depend on the pH experienced during the release, compared to those released from dextran-etoposid conjugates.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2016 journal article
Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface
JOURNAL OF CHEMICAL PHYSICS, 145(21).
TL;DR:
The computed free energy barriers and nucleation rates are in reasonable agreement with experimental and simulation values obtained for the homogeneous and heterogeneous nucleation of other systems (ice, urea, Lennard-Jones spheres, and oxide glasses).
(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
2016 article
Homogeneous Nucleation of [dmim(+)][Cl-] from its Supercooled Liquid Phase: A Molecular Simulation Study
FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, pp. 107–123.
author keywords: Homogeneous nucleation; Ionic liquid; Molecular dynamics
TL;DR:
The results suggest that the subcooled liquid has to overcome a free energy barrier of ~85 kcal/mol, and has to form a critical nucleus of size ~3.4 nm; this nucleus then grows to form the monoclinic crystal phase.
(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
2016 chapter
Introduction to Bash Scripting
In F. Willmore, E. Jankowski, & C. Colina (Eds.), Introduction to Scientific and Technical Computing (pp. 55–69).
Ed(s): F. Willmore, E. Jankowski & C. Colina
Sources: Crossref, NC State University Libraries
Added: April 13, 2019
2016 chapter
Operating Systems Overview
In F. Willmore, E. Jankowski, & C. Colina (Eds.), Introduction to Scientific and Technical Computing (pp. 1–29).
Ed(s): F. Willmore, E. Jankowski & C. Colina
Sources: Crossref, NC State University Libraries
Added: April 13, 2019
2016 journal article
Perovskite-structured AMn(x)B(1-x)O(3) (A = Ca or Ba; B = Fe or Ni) redox catalysts for partial oxidation of methane
CATALYSIS SCIENCE & TECHNOLOGY, 6(12), 4535–4544.
Contributors: A. Mishra n, N. Galinsky n, F. He n, n & F. Li n
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 6, 2018
2015 journal article
A general method for molecular modeling of nucleation from the melt
JOURNAL OF CHEMICAL PHYSICS, 143(17).
TL;DR:
This work presents a general molecular simulation approach that can be used to investigate the nucleation of crystals from a subcooled liquid and compares the results to those previously found using transition path sampling.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2015 journal article
Modelling the interfacial behaviour of dilute light-switching surfactant solutions
Journal of Colloid and Interface Science, 445, 16–23.
MeSH headings : Azo Compounds / chemistry; Light; Micelles; Models, Chemical; Models, Molecular; Molecular Dynamics Simulation; Solutions / chemistry; Surface Tension; Surface-Active Agents / chemistry; Water / chemistry
TL;DR:
An alternative that combines experimental information with tractable simulations to interrogate the surface tension changes with composition and the structural behaviour of surfactants at the water-air interface is presented.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2015 journal article
Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt
JOURNAL OF CHEMICAL PHYSICS, 143(12).
TL;DR:
The results indicate that, at a supercooling of 58 K, the liquid has to overcome a free energy barrier of the order of 60 kcal/mol and to form a critical nucleus with an average size of about 3.6 nm, before it reaches the thermodynamically stable crystal phase.
(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
2015 journal article
On the connection between nonmonotonic taste behavior and molecular conformation in solution: The case of rebaudioside-A
The Journal of Chemical Physics, 143(24), 244301.
MeSH headings : Diterpenes, Kaurane / chemistry; Diterpenes, Kaurane / isolation & purification; Diterpenes, Kaurane / pharmacology; Humans; Magnetic Resonance Spectroscopy; Molecular Conformation; Molecular Dynamics Simulation; Plant Leaves / chemistry; Solutions; Stevia / chemistry; Sweetening Agents / chemistry; Sweetening Agents / isolation & purification; Sweetening Agents / pharmacology; Taste / drug effects; Temperature
TL;DR:
The diterpene steviol glycoside, rebaudioside A, is a natural high potency non-caloric sweetener extracted from the leaves of Stevia rebaudiana which shows a parabolic change in sweet taste intensity with temperature which contrasts with the general finding for other synthetic or natural sweeteners whose sweet taste increases with temperature.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2015 journal article
Solvent and additive interactions as determinants in the nucleation pathway: general discussion
Faraday Discussions, 179, 383–420.
TL;DR:
A very sensitive test of whether NEXAFS combined with CSP could be used in characterising crystal structures was opened by Sven Schroeder.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2014 journal article
Understanding the effect of adsorption on activated processes using molecular theory and simulation
MOLECULAR SIMULATION, 40(7-9), 664–677.
author keywords: adsorption; chemical reactions; nucleation; crystallisation; molecular modelling
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2013 journal article
Design of Linear Ligands for Selective Separation Using a Genetic Algorithm Applied to Molecular Architecture
Journal of Chemical Information and Modeling, 53(7), 1638–1660.
MeSH headings : Adsorption; Algorithms; Drug Design; Ligands; Molecular Conformation; Molecular Dynamics Simulation; Surface Properties; Thermodynamics; Uncertainty
TL;DR:
An in silico screening process to design organic ligands which, when chemically bound to a solid surface, would constitute an effective adsorption for a pharmaceutically relevant mixture of reaction products is developed.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2013 journal article
On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics
ENTROPY, 15(9), 3734–3745.
author keywords: cloud data set; interfacial tension; coarse-graining; water; line tension; graphene
TL;DR:
The contact angle is seen to be a strong function of the system size for small nano-droplets, corresponding to the infinite size (macroscopic) drop, and is only truly recovered when using an excess of half a million water coarse-grained beads and/or a drop radius of over 26 nm.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
A general set of order parameters for molecular crystals
JOURNAL OF CHEMICAL PHYSICS, 134(6).
MeSH headings : Crystallization; Molecular Dynamics Simulation; Molecular Structure
TL;DR:
This work shows how to construct the order parameters for the study of three different systems: the formation of α-glycine crystals in solution, the crystallization of benzene from the melt, and the polymorph transformation of terephthalic acid.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Binding affinity of a small molecule to an amorphous polymer in a solvent. Part 2: Preferential binding to local sites on a surface
Langmuir, 27(20), 12396–12404.
MeSH headings : Aspirin / chemistry; Binding Sites; Computer Simulation; Hydrogen Bonding; Models, Molecular; Molecular Structure; Polymers / chemistry; Polymers / metabolism; Porosity; Powders / chemistry; Solvents / chemistry; Thermodynamics
TL;DR:
The results from the two-part study suggest the importance of local binding to heterogeneous nucleation as well as the possibility of using the binding affinity to the local area and the number of nucleating molecules associated with the area of the best binding site and the distance order parameters to guide the selection of polymers.
(via Semantic Scholar)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2011 journal article
Computer Simulations of Homogeneous Nucleation of Benzene from the Melt
JOURNAL OF PHYSICAL CHEMISTRY B, 115(35), 10400–10412.
MeSH headings : Benzene / chemistry; Computer Simulation; Crystallization; Freezing
TL;DR:
It is found that the local bond orientation and local relative orientation order parameters are the most important collective variables in describing the reaction coordinate for homogeneous nucleation from the melt, as compared to cluster size and space-averaged order parameters.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2011 journal article
Separation of Chemical Reaction Intermediates by Metal-Organic Frameworks
SMALL, 7(16), 2356–2364.
MeSH headings : Chemical Fractionation / methods; Chromatography, High Pressure Liquid / methods; Complex Mixtures / chemistry; Complex Mixtures / isolation & purification; Metals / chemistry; Metals / isolation & purification; Organic Chemicals / chemistry; Organic Chemicals / isolation & purification
TL;DR:
This work finds that separation with ZIF-8 is the result of an interplay between the thermodynamic driving force for solute adsorption within the framework pores and the kinetics of solute diffusion into the material pores, while the separation with Basolite F300 is achieved because of the specific interactions between the solutes and Fe(3+) sites.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 chapter
Ab Initio Simulations of Chemical Reactions in Nanostructured Carbon Materials
In V. A. Basiuk & P. Ugliengo (Eds.), Quantum Chemical Calculations of Surfaces and Interfaces of Materials. Valencia, CA: American Scientific Publishers.
Ed(s): V. Basiuk & P. Ugliengo
Source: NC State University Libraries
Added: April 11, 2019
2009 chapter
Ab initio simulations of chemical reactions in nanostructured carbon materials
In V. A. Basiuk & P. Ugliengo (Eds.), Quantum chemical calculations of surfaces and interfaces of materials. Stevenson Ranch, Calif.: American Scientific Publishers,
Ed(s): . V. A. Basiuk & P. Ugliengo
Source: NC State University Libraries
Added: August 6, 2018
2009 journal article
Sequestration and selective oxidation of carbon monoxide on graphene edges
JOURNAL OF PHYSICS-CONDENSED MATTER, 21(35).
TL;DR:
This work considers the carbon-mediated partial sequestration and selective oxidation of carbon monoxide (CO), both in the presence and absence of hydrogen, and studies several reactions of CO with carbon nanostructures, where the active sites can be regenerated by the deposition of carbon decomposed from the reactant to make the reactions self-sustained.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons
JOURNAL OF CHEMICAL PHYSICS, 128(3).
TL;DR:
D density functional theory calculations on the rotational isomerization of n-butane, 1-butene, and 1,3-butadiene show that the interactions with the carbon walls cause a dramatic change on the potential energy surface for pore sizes comparable to the molecular dimensions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation
JOURNAL OF CHEMICAL PHYSICS, 128(21).
TL;DR:
Using first principles calculations at the density functional theory level, studies demonstrate that the defective carbons can be used as catalysts for methane decomposition, without the need for other catalysts, and the catalytic sites can be regenerated by the deposition of carbon decomposed from methane, to make the hydrogen production a continuous process.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Isomerization kinetics of small hydrocarbons in confinement
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 14(2-3), 181–188.
author keywords: chemical reactions; confinement; carbon; density functional theory; variational transition state theory
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 article
Confinement effects on chemical reactions - Toward an integrated rational catalyst design
Santiso, E. E., Kostov, M. K., George, A. M., Nardelli, M. B., & Gubbins, K. E. (2007, April 30). APPLIED SURFACE SCIENCE, Vol. 253, pp. 5570–5579.
author keywords: confinement effects; catalyst design; chemical reactions; graphitic carbons
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Theoretical study of kinetics of zipping phenomena in biomimetic polymers
PHYSICAL REVIEW E, 76(1).
MeSH headings : Biomimetic Materials / chemistry; Computer Simulation; Kinetics; Models, Chemical; Models, Molecular; Molecular Conformation; Polymers / chemistry
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
An efficient and robust algorithm for the calculation of gas–liquid critical point of multicomponent petroleum fluids
Fluid Phase Equilibria, 241(1-2), 186–195.
author keywords: thermodynamics; critical point calculation; multicomponent hydrocarbons; criticality in mixtures; Brent's method in thermodynamics
TL;DR:
This work proposes a simple algorithm that has remarkable efficiency and robustness and is orders of magnitude faster than the existing algorithms which are known to be robust.
(via Semantic Scholar)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2006 journal article
Curvature dependency of surface tension in multicomponent systems
AIChE Journal, 52(1), 311–322.
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2006 journal article
Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde
JOURNAL OF CHEMICAL PHYSICS, 125(8).
TL;DR:
D density functional theory calculations on the unimolecular decomposition of formaldehyde within graphitic carbons show that the interactions with the carbon walls result in a lowering of the reaction barrier, and there is a shift of the equilibrium towards the formation of carbon monoxide and hydrogen at low temperatures.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 article
Adsorption and catalysis: The effect of confinement on chemical reactions
Santiso, E. E., George, A. M., Turner, C. H., Kostov, M. K., Gubbins, K. E., Buongiorno-Nardelli, M., & Sliwinska-Bartkowiak, M. (2005, October 31). APPLIED SURFACE SCIENCE, Vol. 252, pp. 766–777.
author keywords: chemical reactions; confinement; porous carbons; molecular modeling
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Curvature dependency of surface tension in multicomponent systems
AIChE Journal, 52(1), 311–322.
author keywords: curvature effect on multicomponents; surface tension; multicomponent mixtures
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: March 26, 2019
2005 journal article
Dissociation of water on defective carbon substrates
PHYSICAL REVIEW LETTERS, 95(13).
TL;DR:
Using calculations from first principles, it is found that water can dissociate over defective sites in graphene or nanotubes following many possible reaction pathways, some of which have activation barriers lower than half the value for the dissociation of bulk water.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Effect of Confinement on Chemical Reactions
Adsorption, 11(S1), 349–354.
author keywords: chemical reactions; confinement; porous carbon; density functional theory
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries, Crossref
Added: August 6, 2018
2005 journal article
Effect of Confinement on Freezing of CCl4 in Cylindrical Pores
Adsorption, 11(S1), 391–396.
author keywords: confinement; solid-fluid transitions; molecular simulation; dielectric relaxation; carbon nanotubes
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
13. Climate Action
(Web of Science)
Sources: Web Of Science, NC State University Libraries, Crossref
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
2004 review
Multi-scale molecular modeling of chemical reactivity
[Review of ]. MOLECULAR SIMULATION, 30(11-12), 699–748.
author keywords: multi-scale molecular modeling; chemical reactivity; quantum chemistry; statistical mechanics
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Dense packing of binary and polydisperse hard spheres
Molecular Physics, 100(15), 2461–2469.
Sources: Crossref, NC State University Libraries
Added: April 11, 2019
1996 chapter
Mass transfer coefficients for the adsorption of pollutants from aqueous effluents using a pore diffusion model
In N. Piccinini & R. Delorenzo (Eds.), Chemical industry and environment II (Vol. 1). Torino: Politecnico di Torino.
Ed(s): . N. Piccinini & R. Delorenzo
Source: NC State University Libraries
Added: August 6, 2018
Citation Index includes data from a number of different sources. If you have questions about the sources of data in the Citation Index or need a set of data which is free to re-distribute, please contact us.
Certain data included herein are derived from the Web of Science© and InCites© (2024) of Clarivate Analytics. All rights reserved. You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.
