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Computational Study of ZIF‑8 and ZIF-67 Performance for Separation of Gas Mixtures

Journal of physical chemistry. C, 2017-08, Vol.121 (33), p.17999-18011

2017

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System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

The Journal of chemical physics, 2016-08, Vol.145 (7), p.074109-074109

2016

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Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology

The Journal of chemical physics, 2015-01, Vol.142 (4), p.044501-044501

2015

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Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Molecular simulation, 2019-03, Vol.45 (4-5), p.425-453

2019

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Evaluation of Statistical Associating Fluid Theory (SAFT) and Perturbed Chain-SAFT Equations of State for the Calculation of Thermodynamic Derivative Properties of Fluids Related to Carbon Capture and Sequestration

Energy & fuels, 2011-07, Vol.25 (7), p.3334-3343

2011

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ZIF-67 Framework: A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations

Journal of physical chemistry. C, 2016-04, Vol.120 (15), p.8116-8124

2016

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Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures

The journal of physical chemistry. B, 2014-05, Vol.118 (20), p.5532-5541

2014

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Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (7), p.4879-4892

2018

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Molecular dynamics simulations of pure methane and carbon dioxide hydrates: lattice constants and derivative properties

Molecular physics, 2016-09, Vol.114 (18), p.2672-2687

2016

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Molecular Modeling of Imidazolium-Based [Tf2N−] Ionic Liquids: Microscopic Structure, Thermodynamic and Dynamic Properties, and Segmental Dynamics

The journal of physical chemistry. B, 2009-05, Vol.113 (20), p.7211-7224

2009

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Identification of conditions for increased methane storage capacity in sII and sH clathrate hydrates from Monte Carlo simulations

The Journal of chemical thermodynamics, 2018-02, Vol.117, p.128-137

2018

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Storage of H2 in Clathrate Hydrates: Evaluation of Different Force-Fields used in Monte Carlo Simulations

Molecular physics, 2017-06, Vol.115 (9-12), p.1274-1285

2017

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The effect of lattice constant on the storage capacity of hydrogen hydrates: a Monte Carlo study

Molecular physics, 2016-09, Vol.114 (18), p.2664-2671

2016

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Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

The Journal of chemical physics, 2016-03, Vol.144 (12), p.124512-124512

2016

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Influence of combining rules on the cavity occupancy of clathrate hydrates by Monte Carlo simulations

Molecular physics, 2014-09, Vol.112 (17), p.2258-2274

2014

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Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2

Molecular physics, 2015-09, Vol.113 (17-18), p.2805-2814

2015

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Viscosity, Interfacial Tension, Self-Diffusion Coefficient, Density, and Refractive Index of the Ionic Liquid 1-Ethyl-3-methylimidazolium Tetracyanoborate as a Function of Temperature at Atmospheric Pressure

Journal of chemical and engineering data, 2012-03, Vol.57 (3), p.828-835

2012

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Thermophysical Properties of the Ionic Liquids [EMIM][B(CN)4] and [HMIM][B(CN)4]

The journal of physical chemistry. B, 2013-07, Vol.117 (28), p.8512-8523

2013

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Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF‑8

Journal of physical chemistry. C, 2015-12, Vol.119 (48), p.27028-27037

2015

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Modeling of Gas Solubility in Aqueous Electrolyte Solutions with the eSAFT-VR Mie Equation of State

Industrial & engineering chemistry research, 2021-10, Vol.60 (42), p.15327-15342

2021

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Molecular Dynamics Simulation of Pure n‑Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields

The journal of physical chemistry. B, 2019-07, Vol.123 (29), p.6229-6243

2019

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Natural Gas Processing from Midstream to Downstream

First edition., 2019

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Molecular Dynamics Simulation of n‑Alkanes and CO2 Confined by Calcite Nanopores

Energy & fuels, 2018-02, Vol.32 (2), p.1934-1941

2018

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Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State

Industrial & engineering chemistry research, 2023-08, Vol.62 (34), p.13646-13665

2023

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Prediction of the n-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

AIChE journal, 2012-06, Vol.58 (6), p.1929-1938

2012

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Computational Study of ZIF‑8 and ZIF-67 Performance for Separation of Gas Mixtures

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Evaluation of Statistical Associating Fluid Theory (SAFT) and Perturbed Chain-SAFT Equations of State for the Calculation of Thermodynamic Derivative Properties of Fluids Related to Carbon Capture and Sequestration

ZIF-67 Framework: A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations

Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures

Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study

Molecular dynamics simulations of pure methane and carbon dioxide hydrates: lattice constants and derivative properties

Molecular Modeling of Imidazolium-Based [Tf2N−] Ionic Liquids: Microscopic Structure, Thermodynamic and Dynamic Properties, and Segmental Dynamics

Identification of conditions for increased methane storage capacity in sII and sH clathrate hydrates from Monte Carlo simulations

Storage of H2 in Clathrate Hydrates: Evaluation of Different Force-Fields used in Monte Carlo Simulations

The effect of lattice constant on the storage capacity of hydrogen hydrates: a Monte Carlo study

Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

Influence of combining rules on the cavity occupancy of clathrate hydrates by Monte Carlo simulations

Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2

Viscosity, Interfacial Tension, Self-Diffusion Coefficient, Density, and Refractive Index of the Ionic Liquid 1-Ethyl-3-methylimidazolium Tetracyanoborate as a Function of Temperature at Atmospheric Pressure

Thermophysical Properties of the Ionic Liquids [EMIM][B(CN)4] and [HMIM][B(CN)4]

Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF‑8

Modeling of Gas Solubility in Aqueous Electrolyte Solutions with the eSAFT-VR Mie Equation of State

Molecular Dynamics Simulation of Pure n‑Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields

Natural Gas Processing from Midstream to Downstream

Molecular Dynamics Simulation of n‑Alkanes and CO2 Confined by Calcite Nanopores

Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State

Prediction of the n-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

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