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

SGTPy: A Python Code for Calculating the Interfacial Properties of Fluids Based on the Square Gradient Theory Using the SAFT-VR Mie Equation of State

(2021) Andrés Mejía et al.   Journal of Chemical Information and Modeling

Aqueous films on pore surfaces mediate adsorption and transport of gases through crowded nanopores

(2021) Anh Phan et al.   JOURNAL OF CHEMICAL PHYSICS

Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids

(2021) Brandon C. Bukowski et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Evidence of Facilitated Transport in Crowded Nanopores

(2020) Anh Phan et al.   Journal of Physical Chemistry Letters

Fluid transport through heterogeneous pore matrices: Multiscale simulation approaches

(2020) Anh Phan et al.   PHYSICS OF FLUIDS

Fluid-solid phase transition of n-alkane mixtures: Coarse-grained molecular dynamics simulations and diffusion-ordered spectroscopy nuclear magnetic resonance

(2019) S. Shahruddin et al.   Scientific Reports

Effect of Microstructural Flexibility on Methane Flow in Kerogen Matrix by Molecular Dynamics Simulations

(2019) Tianhao Wu et al.   Journal of Physical Chemistry C

More bang for your buck: Improved use of GPU nodes for GROMACS 2018

(2019) Carsten Kutzner et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Employing SAFT Coarse-Grained Force Fields for the Molecular Simulation of Thermodynamic and Transport Properties of CO2–n-Alkane Mixtures

(2019) Lingru Zheng et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Methane transport through hierarchical silica micro-mesoporous materials: From non-equilibrium atomistic simulations to phenomenological correlations

(2019) Anh Phan et al.   MICROPOROUS AND MESOPOROUS MATERIALS

The Maxwell–Stefan description of mixture permeation across nanoporous graphene membranes

(2018) Rajamani Krishna   CHEMICAL ENGINEERING RESEARCH & DESIGN

Soret coefficients and thermal conductivities of alkali halide aqueous solutions via non-equilibrium molecular dynamics simulations

(2018) Silvia Di Lecce et al.   MOLECULAR SIMULATION

Mass transport through metal organic framework membranes

(2018) Yi Guo et al.   Science China-Materials

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

(2018) Sadia Rahman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Simulations of Binary Gas Mixture Transport and Separation in Slit Nanopores

(2018) Tianhao Wu et al.   Journal of Physical Chemistry C

Understanding Shale Gas: Recent Progress and Remaining Challenges

(2017) Alberto Striolo et al.   ENERGY & FUELS

Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation

(2017) Pauline Simonnin et al.   Journal of Chemical Theory and Computation

Using the Maxwell-Stefan formulation for highlighting the influence of interspecies (1−2) friction on binary mixture permeation across microporous and polymeric membranes

(2017) Rajamani Krishna   JOURNAL OF MEMBRANE SCIENCE

Methane Flow through Organic-Rich Nanopores: The Key Role of Atomic-Scale Roughness

(2017) M. F. Castez et al.   Journal of Physical Chemistry C

A non-equilibrium molecular dynamics study of methane transport in clay nano-pores

(2017) Shuai He et al.   MICROPOROUS AND MESOPOROUS MATERIALS

The role of ion–water interactions in determining the Soret coefficient of LiCl aqueous solutions

(2017) Silvia Di Lecce et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation

(2017) Aydin Ozcan et al.   Chemical Science

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

(2016) Jordan Muscatello et al.   ACS Applied Materials & Interfaces

Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields

(2016) Carmelo Herdes et al.   ADSORPTION SCIENCE & TECHNOLOGY

pyIAST: Ideal adsorbed solution theory (IAST) Python package

(2016) Cory M. Simon et al.   COMPUTER PHYSICS COMMUNICATIONS

SAFT- γ force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n -alkanes

(2016) Olga Lobanova et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Pressure-driven molecular dynamics simulations of water transport through a hydrophilic nanochannel

(2016) Renou Richard et al.   MOLECULAR PHYSICS

SAFT-γ force field for the simulation of molecular fluids: 8. Hetero-segmented coarse-grained models of perfluoroalkylalkanes assessed with new vapour–liquid interfacial tension data

(2016) Pedro Morgado et al.   MOLECULAR PHYSICS

Seven chemical separations to change the world

(2016) David S. Sholl et al.   NATURE

Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory

(2015) Krista S. Walton et al.   AICHE JOURNAL

Coarse grained force field for the molecular simulation of natural gases and condensates

(2015) Carmelo Herdes et al.   FLUID PHASE EQUILIBRIA

Flow of methane in shale nanopores at low and high pressure by molecular dynamics simulations

(2015) Zhehui Jin et al.   JOURNAL OF CHEMICAL PHYSICS

Transport of Multicomponent Hydrocarbon Mixtures in Shale Organic Matter by Molecular Simulations

(2015) Julien Collell et al.   Journal of Physical Chemistry C

SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range

(2015) Olga Lobanova et al.   MOLECULAR PHYSICS

A corresponding-states framework for the description of the Mie family of intermolecular potentials

(2015) N.S. Ramrattan et al.   MOLECULAR PHYSICS

Sub-10 nm polyamide nanofilms with ultrafast solvent transport for molecular separation

(2015) S. Karan et al.   SCIENCE

Molecular Separation with Organic Solvent Nanofiltration: A Critical Review

(2014) Patrizia Marchetti et al.   CHEMICAL REVIEWS

Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations

(2014) Cassiano G. Aimoli et al.   FLUID PHASE EQUILIBRIA

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

(2014) Vasileios Papaioannou et al.   JOURNAL OF CHEMICAL PHYSICS

Force-Field Parameters from the SAFT-γ Equation of State for Use in Coarse-Grained Molecular Simulations

(2014) Erich A. Müller et al.   Annual Review of Chemical and Biomolecular Engineering

Influence of confinement on thermodiffusion

(2013) Rachid Hannaoui et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate statistical associating fluid theory for chain molecules formed from Mie segments

(2013) Thomas Lafitte et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Carlos Avendaño et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Maxwell–Stefan description of mixture diffusion in nanoporous crystalline materials

(2013) Rajamani Krishna   MICROPOROUS AND MESOPOROUS MATERIALS

Nonequilibrium molecular dynamics simulation of water transport through carbon nanotube membranes at low pressure

(2012) Luying Wang et al.   JOURNAL OF CHEMICAL PHYSICS

SAFT-γforce field for the simulation of molecular fluids: 3. Coarse-grained models of benzene and hetero-group models ofn-decylbenzene

(2012) Thomas Lafitte et al.   MOLECULAR PHYSICS

Ultrafast Viscous Permeation of Organic Solvents Through Diamond-Like Carbon Nanosheets

(2012) S. Karan et al.   SCIENCE

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

(2011) Carlos Avendaño et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Transport diffusivities of fluids in nanopores by non-equilibrium molecular dynamics simulation

(2011) Hendrik Frentrup et al.   MOLECULAR SIMULATION

Molecular transport in nanopores: a theoretical perspective

(2011) Suresh K. Bhatia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Describing the Diffusion of Guest Molecules Inside Porous Structures

(2009) Rajamani Krishna   Journal of Physical Chemistry C

Water transport inside a single-walled carbon nanotube driven by a temperature gradient

(2009) J Shiomi et al.   NANOTECHNOLOGY

Onsager coefficients for binary mixture diffusion in nanopores

(2008) R. Krishna et al.   CHEMICAL ENGINEERING SCIENCE

An investigation of the characteristics of Maxwell–Stefan diffusivities of binary mixtures in silica nanopores

(2008) R. Krishna et al.   CHEMICAL ENGINEERING SCIENCE

Mixture Diffusion in Nanoporous Adsorbents: Equivalence of Fickian and Maxwell−Stefan Approaches

(2008) Yu Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Testing the Accuracy of Correlations for Multicomponent Mass Transport of Adsorbed Gases in Metal−Organic Frameworks: Diffusion of H2/CH4Mixtures in CuBTC

(2008) Seda Keskin et al.   LANGMUIR