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Generating a Machine-Learned Equation of State for Fluid Properties

The journal of physical chemistry. B, 2020-10, Vol.124 (39), p.8628-8639

2020

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Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics

ACS applied materials & interfaces, 2016-05, Vol.8 (19), p.12330-12336

2016

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Machine Learning for Fluid Property Correlations: Classroom Examples with MATLAB

Journal of chemical education, 2019-04, Vol.96 (4), p.697-703

2019

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Bulk viscosity of molecular fluids

The Journal of chemical physics, 2018-05, Vol.148 (17), p.174504-174504

2018

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SAFT‑γ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions

The journal of physical chemistry. B, 2018-10, Vol.122 (39), p.9161-9177

2018

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Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation

Industrial & engineering chemistry research, 2014-03, Vol.53 (10), p.4131-4141

2014

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SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

The journal of physical chemistry. B, 2011-09, Vol.115 (38), p.11154-11169

2011

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Use of Boundary-Driven Nonequilibrium Molecular Dynamics for Determining Transport Diffusivities of Multicomponent Mixtures in Nanoporous Materials

The journal of physical chemistry. B, 2022-02, Vol.126 (5), p.1085-1100

2022

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SAFT‑γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes

The journal of physical chemistry. B, 2013-03, Vol.117 (9), p.2717-2733

2013

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Assembly of porous smectic structures formed from interlocking high-symmetry planar nanorings

Proceedings of the National Academy of Sciences - PNAS, 2016-08, Vol.113 (35), p.9699-9703

2016

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Resolving Discrepancies in the Measurements of the Interfacial Tension for the CO2 + H2O Mixture by Computer Simulation

The journal of physical chemistry letters, 2014-04, Vol.5 (7), p.1267-1271

2014

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Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium

The Journal of chemical physics, 2019-08, Vol.151 (6)

2019

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Catalogue of Plausible Molecular Models for the Molecular Dynamics of Asphaltenes and Resins Obtained from Quantitative Molecular Representation

Energy & fuels, 2019-10, Vol.33 (10), p.9779-9795

2019

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Superspreading: Mechanisms and Molecular Design

Langmuir, 2015-03, Vol.31 (8), p.2304-2309

2015

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Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid⁻Solid Interactions

Molecules (Basel, Switzerland), 2019-02, Vol.24 (3), p.608

2019

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Use of Equations of State and Coarse Grained Simulations to Complement Experiments: Describing the Interfacial Properties of Carbon Dioxide + Decane and Carbon Dioxide + Eicosane Mixtures

Journal of chemical and engineering data, 2014-10, Vol.59 (10), p.2928-2941

2014

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Determining interfacial tension and critical micelle concentrations of surfactants from atomistic molecular simulations

Journal of colloid and interface science, 2024-11, Vol.674, p.1071-1082

2024

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Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite

Molecules (Basel, Switzerland), 2023-08, Vol.28 (17), p.6367

2023

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Effect of Pore Morphology on the Adsorption of Methane/Hydrogen Mixtures on Carbon Micropores

Journal of physical chemistry. C, 2012-05, Vol.116 (21), p.11820-11829

2012

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Effect of surface roughness and morphology on the adsorption and transport of CH4/CO2 mixtures in nanoporous carbons

Journal of CO2 utilization, 2024-01, Vol.79, p.102649, Article 102649

2024

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Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics

Molecules (Basel, Switzerland), 2020-03, Vol.25 (7), p.1499

2020

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Adsorption of Hydrolysed Polyacrylamide onto Calcium Carbonate

Polymers, 2022-01, Vol.14 (3), p.405

2022

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On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics

Entropy (Basel, Switzerland), 2013-09, Vol.15 (9), p.3734-3745

2013

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Atomic Force Microscopy and Molecular Dynamic Simulation of Adsorption of Polyacrylamide with Different Chemistries onto Calcium Carbonate

Polymers, 2024-02, Vol.16 (4), p.494

2024

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Understanding and Describing the Liquid-Crystalline States of Polypeptide Solutions: A Coarse-Grained Model of PBLG in DMF

Macromolecules, 2014-02, Vol.47 (4), p.1482-1493

2014

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Generating a Machine-Learned Equation of State for Fluid Properties

Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics

Machine Learning for Fluid Property Correlations: Classroom Examples with MATLAB

Bulk viscosity of molecular fluids

SAFT‑γ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions

Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation

SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

Use of Boundary-Driven Nonequilibrium Molecular Dynamics for Determining Transport Diffusivities of Multicomponent Mixtures in Nanoporous Materials

SAFT‑γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes

Assembly of porous smectic structures formed from interlocking high-symmetry planar nanorings

Resolving Discrepancies in the Measurements of the Interfacial Tension for the CO2 + H2O Mixture by Computer Simulation

Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium

Catalogue of Plausible Molecular Models for the Molecular Dynamics of Asphaltenes and Resins Obtained from Quantitative Molecular Representation

Superspreading: Mechanisms and Molecular Design

Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid⁻Solid Interactions

Use of Equations of State and Coarse Grained Simulations to Complement Experiments: Describing the Interfacial Properties of Carbon Dioxide + Decane and Carbon Dioxide + Eicosane Mixtures

Determining interfacial tension and critical micelle concentrations of surfactants from atomistic molecular simulations

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite

Effect of Pore Morphology on the Adsorption of Methane/Hydrogen Mixtures on Carbon Micropores

Effect of surface roughness and morphology on the adsorption and transport of CH4/CO2 mixtures in nanoporous carbons

Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics

Adsorption of Hydrolysed Polyacrylamide onto Calcium Carbonate

On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics

Atomic Force Microscopy and Molecular Dynamic Simulation of Adsorption of Polyacrylamide with Different Chemistries onto Calcium Carbonate

Understanding and Describing the Liquid-Crystalline States of Polypeptide Solutions: A Coarse-Grained Model of PBLG in DMF

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