Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures

Convergence of Sampling Kirkwood–Buff Integrals of Aqueous Solutions with Molecular Dynamics Simulations

(2013) Pritam Ganguly et al.   Journal of Chemical Theory and Computation

Mutual diffusion in the ternary mixture of water + methanol + ethanol and its binary subsystems

(2013) Stanislav Par̆ez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method

(2013) Sayee Prasaad Balaji et al.   THEORETICAL CHEMISTRY ACCOUNTS

Microfluidic diffusion measurements: The optimal H-cell

(2012) Erik Häusler et al.   CHEMICAL ENGINEERING SCIENCE

Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations

(2012) Xin Liu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Prediction of Transport Properties of Liquid Ammonia and Its Binary Mixture with Methanol by Molecular Simulation

(2012) Gabriela Guevara-Carrion et al.   INTERNATIONAL JOURNAL OF THERMOPHYSICS

Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation

(2012) Debashish Mukherji et al.   Journal of Chemical Theory and Computation

Correction to “Fick Diffusion Coefficients of Liquid Mixtures Directly Obtained from Equilibrium Molecular Dynamics”

(2012) Xin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Kirkwood–Buff Integrals for Finite Volumes

(2012) Peter Krüger et al.   Journal of Physical Chemistry Letters

A direct method for calculating thermodynamic factors for liquid mixtures using the Permuted Widom test particle insertion method

(2012) Sayee Prasaad Balaji et al.   MOLECULAR PHYSICS

Transfer coefficients for the liquid–vapor interface of a two-component mixture

(2011) I. Inzoli et al.   CHEMICAL ENGINEERING SCIENCE

Thermodynamics of a small system in a μT reservoir

(2011) Sondre K. Schnell et al.   CHEMICAL PHYSICS LETTERS

On the prediction of transport properties of monomethylamine, dimethylamine, dimethylether and hydrogen chloride by molecular simulation

(2011) G. Guevara-Carrion et al.   FLUID PHASE EQUILIBRIA

Multicomponent Maxwell−Stefan Diffusivities at Infinite Dilution

(2011) Xin Liu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Predictive Darken Equation for Maxwell-Stefan Diffusivities in Multicomponent Mixtures

(2011) Xin Liu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Phase Behavior of the System Linear Polyglycerol + Methanol + Carbon Dioxide

(2011) Christian S. Schacht et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Pair correlation function integrals: Computation and use

(2011) Rasmus Wedberg et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation

(2011) Gabriela Guevara-Carrion et al.   JOURNAL OF CHEMICAL PHYSICS

Maxwell–Stefan Diffusivities in Binary Mixtures of Ionic Liquids with Dimethyl Sulfoxide (DMSO) and H2O

(2011) Xin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Simulation of Diffusion of Hydrogen, Carbon Monoxide, and Water in Heavyn-Alkanes

(2011) Zoi A. Makrodimitri et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fick Diffusion Coefficients of Liquid Mixtures Directly Obtained From Equilibrium Molecular Dynamics

(2011) Xin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculating Thermodynamic Properties from Fluctuations at Small Scales

(2011) Sondre K. Schnell et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamics of small systems embedded in a reservoir: a detailed analysis of finite size effects

(2011) Sondre K. Schnell et al.   MOLECULAR PHYSICS

Diffusion of propane, propylene and isobutane in 13X zeolite by molecular dynamics

(2010) Miguel A. Granato et al.   CHEMICAL ENGINEERING SCIENCE

Improvements of COSMO-SAC for vapor–liquid and liquid–liquid equilibrium predictions

(2010) Chieh-Ming Hsieh et al.   FLUID PHASE EQUILIBRIA

Maxwell–Stefan diffusivities in liquid mixtures: Using molecular dynamics for testing model predictions

(2010) Xin Liu et al.   FLUID PHASE EQUILIBRIA

Highlighting pitfalls in the Maxwell–Stefan modeling of water–alcohol mixture permeation across pervaporation membranes

(2010) Rajamani Krishna et al.   JOURNAL OF MEMBRANE SCIENCE

A comparative Molecular Dynamics study of water–methanol and acetone–methanol mixtures

(2010) Aurélien Perera et al.   JOURNAL OF MOLECULAR LIQUIDS

Hydrogen Bonding Effects in Adsorption of Water−Alcohol Mixtures in Zeolites and the Consequences for the Characteristics of the Maxwell−Stefan Diffusivities

(2010) Rajamani Krishna et al.   LANGMUIR

Accurate Kirkwood–Buff integrals from molecular simulations

(2010) Rasmus Wedberg et al.   MOLECULAR SIMULATION

Unified Maxwell–Stefan description of binary mixture diffusion in micro- and meso-porous materials

(2009) R. Krishna et al.   CHEMICAL ENGINEERING SCIENCE

Prediction of multicomponent mutual diffusion in liquids: Model discrimination using NMR data

(2009) André Bardow et al.   FLUID PHASE EQUILIBRIA

Phase Behavior of Hyperbranched Polymer Systems: Experiments and Application of the Perturbed-Chain Polar SAFT Equation of State

(2009) Marta K. Kozłowska et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Describing the Diffusion of Guest Molecules Inside Porous Structures

(2009) Rajamani Krishna   Journal of Physical Chemistry C

Transport coefficients of n-butane into and through the surface of silicalite-1 from non-equilibrium molecular dynamics study

(2009) I. Inzoli et al.   MICROPOROUS AND MESOPOROUS MATERIALS

A new perspective on the order-nalgorithm for computing correlation functions

(2009) David Dubbeldam et al.   MOLECULAR SIMULATION

Improved implementation of Kirkwood-Buff solution theory in periodic molecular simulations

(2009) Joseph W. Nichols et al.   PHYSICAL REVIEW E

Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture

(2008) Gabriela Guevara-Carrion et al.   JOURNAL OF PHYSICAL CHEMISTRY B