相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Convergence of Sampling Kirkwood-Buff Integrals of Aqueous Solutions with Molecular Dynamics Simulations
Pritam Ganguly et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Kirkwood-Buff Integrals for Finite Volumes
Peter Krueger et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
A direct method for calculating thermodynamic factors for liquid mixtures using the Permuted Widom test particle insertion method
Sayee Prasaad Balaji et al.
MOLECULAR PHYSICS (2013)
Mutual diffusion in the ternary mixture of water plus methanol plus ethanol and its binary subsystems
Stanislav Parez et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method
Sayee Prasaad Balaji et al.
THEORETICAL CHEMISTRY ACCOUNTS (2013)
Microfluidic diffusion measurements: The optimal H-cell
Erik Haeusler et al.
CHEMICAL ENGINEERING SCIENCE (2012)
On the prediction of transport properties of monomethylamine, dimethylamine, dimethylether and hydrogen chloride by molecular simulation
G. Guevara-Carrion et al.
FLUID PHASE EQUILIBRIA (2012)
Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations
Xin Liu et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2012)
Prediction of Transport Properties of Liquid Ammonia and Its Binary Mixture with Methanol by Molecular Simulation
Gabriela Guevara-Carrion et al.
INTERNATIONAL JOURNAL OF THERMOPHYSICS (2012)
Kirkwood-Buff Analysis of Liquid Mixtures in an Open Boundary Simulation
Debashish Mukherji et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Fick Diffusion Coefficients of Liquid Mixtures Directly Obtained from Equilibrium Molecular Dynamics (vol 115, pg 12921, 2011)
Xin Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Thermodynamics of small systems embedded in a reservoir: a detailed analysis of finite size effects
Sondre K. Schnell et al.
MOLECULAR PHYSICS (2012)
Transfer coefficients for the liquid-vapor interface of a two-component mixture
I. Inzoli et al.
CHEMICAL ENGINEERING SCIENCE (2011)
Thermodynamics of a small system in a μT reservoir
Sondre K. Schnell et al.
CHEMICAL PHYSICS LETTERS (2011)
Maxwell-Stefan diffusivities in liquid mixtures: Using molecular dynamics for testing model predictions
Xin Liu et al.
FLUID PHASE EQUILIBRIA (2011)
Multicomponent Maxwell-Stefan Diffusivities at Infinite Dilution
Xin Liu et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2011)
Predictive Darken Equation for Maxwell-Stefan Diffusivities in Multicomponent Mixtures
Xin Liu et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2011)
Phase Behavior of the System Linear Polyglycerol plus Methanol plus Carbon Dioxide
Christian S. y Schacht et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2011)
Pair correlation function integrals: Computation and use
Rasmus Wedberg et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation
Gabriela Guevara-Carrion et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A comparative Molecular Dynamics study of water-methanol and acetone-methanol mixtures
Aurehen Perera et al.
JOURNAL OF MOLECULAR LIQUIDS (2011)
Maxwell-Stefan Diffusivities in Binary Mixtures of Ionic Liquids with Dimethyl Sulfoxide (DMSO) and H2O
Xin Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Molecular Simulation of Diffusion of Hydrogen, Carbon Monoxide, and Water in Heavy n-Alkanes
Zoi A. Makrodimitri et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Fick Diffusion Coefficients of Liquid Mixtures Directly Obtained From Equilibrium Molecular Dynamics
Xin Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Calculating Thermodynamic Properties from Fluctuations at Small Scales
Sondre K. Schnell et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Diffusion of propane, propylene and isobutane in 13X zeolite by molecular dynamics
Miguel A. Granato et al.
CHEMICAL ENGINEERING SCIENCE (2010)
Improvements of COSMO-SAC for vapor-liquid and liquid-liquid equilibrium predictions
Chieh-Ming Hsieh et al.
FLUID PHASE EQUILIBRIA (2010)
Highlighting pitfalls in the Maxwell-Stefan modeling of water-alcohol mixture permeation across pervaporation membranes
Rajamani Krishna et al.
JOURNAL OF MEMBRANE SCIENCE (2010)
Hydrogen Bonding Effects in Adsorption of Water-Alcohol Mixtures in Zeolites and the Consequences for the Characteristics of the Maxwell-Stefan Diffusivities
Rajamani Krishna et al.
LANGMUIR (2010)
Accurate Kirkwood-Buff integrals from molecular simulations
Rasmus Wedberg et al.
MOLECULAR SIMULATION (2010)
Unified Maxwell-Stefan description of binary mixture diffusion in micro- and meso-porous materials
R. Krishna et al.
CHEMICAL ENGINEERING SCIENCE (2009)
Prediction of multicomponent mutual diffusion in liquids: Model discrimination using NMR data
Andre Bardow et al.
FLUID PHASE EQUILIBRIA (2009)
Phase Behavior of Hyperbranched Polymer Systems: Experiments and Application of the Perturbed-Chain Polar SAFT Equation of State
Marta K. Kozlowska et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Describing the Diffusion of Guest Molecules Inside Porous Structures
Rajamani Krishna
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Transport coefficients of n-butane into and through the surface of silicalite-1 from non-equilibrium molecular dynamics study
I. Inzoli et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2009)
A new perspective on the order-n algorithm for computing correlation functions
David Dubbeldam et al.
MOLECULAR SIMULATION (2009)
Improved implementation of Kirkwood-Buff solution theory in periodic molecular simulations
Joseph W. Nichols et al.
PHYSICAL REVIEW E (2009)
Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture
Gabriela Guevara-Carrion et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Unified model for nonideal multicomponent molecular diflusion coefficients
Alana Leahy-Dios et al.
AICHE JOURNAL (2007)
Thermal effects during adsorption of n-butane on a silicalite-1 membrane:: A non-equilibrium molecular dynamics study
I. Inzoli et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE (2007)
Measurement and calculation of multicomponent diffusion coefficients in liquids
Sebastian Rehfeldt et al.
FLUID PHASE EQUILIBRIA (2007)
Ternary diffusivities by model-based analysis of Raman spectroscopy measurements
Andre Bardow et al.
AICHE JOURNAL (2006)
Interface film resistivities for heat and mass transfers-integral relations verified by non-equilibrium molecular dynamics
J. M. Simon et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
MD simulations of diffusivities in methanol-n-hexane mixtures near the liquid-liquid phase splitting region
R Krishna et al.
CHEMICAL ENGINEERING & TECHNOLOGY (2006)
Prediction of diffusion coefficients in liquid systems
D Bosse et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2006)
Influence of isotherm inflection on the loading dependence of the diffusivities of n-hexane and n-heptane in MFI zeolite.: Quasi-elastic neutron scattering experiments supplemented by molecular simulations
H Jobic et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Validating the darken relation for diffusivities in fluid mixtures of varying densities by use of MD simulations
R Krishna et al.
CHEMICAL ENGINEERING & TECHNOLOGY (2006)
Self-diffusion and binary Maxwell-Stefan diffusion coefficients of quadrupolar real fluids from molecular simulation
G Fernández et al.
INTERNATIONAL JOURNAL OF THERMOPHYSICS (2005)
The darken relation for multicomponent diffusion in liquid mixtures of linear alkanes: An investigation using molecular dynamics (MD) simulations
R Krishna et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2005)
Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory
D Dubbeldam et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Molecular dynamics simulation of solvent-polymer interdiffusion: Fickian diffusion
M Tsige et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Kinetics of adsorption of n-butane on an aggregate of silicalite by transient non-equilibrium molecular dynamics
JM Simon et al.
MOLECULAR SIMULATION (2004)
The composition dependence of self and transport diffusivities from molecular dynamics simulations
DJ Keffer et al.
CHEMICAL ENGINEERING JOURNAL (2004)
Determination of statistically reliable transport diffusivities from molecular dynamics simulation
DJ Keffer et al.
JOURNAL OF NON-NEWTONIAN FLUID MECHANICS (2004)
Molecular dynamics simulations of multicomponent diffusion. 2. Nonequilibrium method
DR Wheeler et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Interdiffusion of solvent into glassy polymer films: A molecular dynamics study
M Tsige et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Self diffusion and binary Maxwell-Stefan diffusion in simple fluids with the Green-Kubo method
GA Fernandez et al.
INTERNATIONAL JOURNAL OF THERMOPHYSICS (2004)
Model-based measurement of diffusion using Raman spectroscopy
A Bardow et al.
AICHE JOURNAL (2003)
Grand Equilibrium: vapour-liquid equilibria by a new molecular simulation method
J Vrabec et al.
MOLECULAR PHYSICS (2002)
A modified UNIFAC (Dortmund) model. 4. Revision and extension
J Gmehling et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2002)
A priori phase equilibrium prediction from a segment contribution solvation model
ST Lin et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2002)
Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules
J Gross et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2001)
Framework dynamics including computer simulations of the water adsorption isotherm of zeolite Na-MAP
JR Hill et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)