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。Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study
Mate Erdos et al.
FLUID PHASE EQUILIBRIA (2021)
Thermodynamic factor of quaternary mixtures from Kirkwood-Buff integration
Robin Fingerhut et al.
MOLECULAR PHYSICS (2020)
Diffusivities of Binary Mixtures Consisting of Carbon Dioxide, Methane, and Propane by Dynamic Light Scattering
Maximilian Piszko et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2020)
Diffusion of Gold Nanoparticles in Inverse Opals Probed by Heterodyne Dynamic Light Scattering
Cedric Giraudet et al.
TRANSPORT IN POROUS MEDIA (2020)
Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields
Thiago J. P. dos Santos et al.
JOURNAL OF SUPERCRITICAL FLUIDS (2020)
On the validity of the Stokes-Einstein relation for various water force fields
Ioannis N. Tsimpanogiannis et al.
MOLECULAR PHYSICS (2020)
Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures
Mate Erdos et al.
NANOMATERIALS (2020)
Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation
Seyed Hossein Jamali et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Fick Diffusion Coefficient Matrix of a Quaternary Liquid Mixture by Molecular Dynamics
Gabriela Guevara-Carrion et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2020)
Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations
Tobias Klein et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2020)
Two-Phase Equilibrium Conditions in Nanopores
Michael T. Rauter et al.
NANOMATERIALS (2020)
Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects
Noura Dawass et al.
NANOMATERIALS (2020)
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
Ioannis N. Tsimpanogiannis et al.
MOLECULAR SIMULATION (2019)
PyLAT: Python LAMMPS Analysis Tools
Michael T. Humbert et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS
Seyed Hossein Jamali et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Kirkwood-Buff integrals from molecular simulation
Noura Dawass et al.
FLUID PHASE EQUILIBRIA (2019)
Fick Diffusion Coefficients of the Gaseous CH4-CO2 System from Molecular Dynamics Simulations Using TraPPE Force Fields at 101.325, 506.625, 1013.25, 2533.12, and 5066.25 kPa
Joseph R. Vella
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2019)
Finite-Size-Corrected Rotational Diffusion Coefficients of Membrane Proteins and Carbon Nanotubes from Molecular Dynamics Simulations
Martin Voegele et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2019)
Rotational Diffusion of Proteins in Nanochannels
Navaneeth Haridasan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2019)
Fick diffusion coefficients of binary fluid mixtures consisting of methane, carbon dioxide, and propane via molecular dynamics simulations based on simplified pair-specific ab initio-derived force fields
Ubaya A. Higgoda et al.
FLUID PHASE EQUILIBRIA (2019)
Density-dependent finite system-size effects in equilibrium molecular dynamics estimation of shear viscosity: Hydrodynamic and configurational study
Kang-Sahn Kim et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
The role of water models on the prediction of slip length of water in graphene nanochannels
Alper Tunga Celebi et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Rotational and Translational Diffusion of Proteins as a Function of Concentration
Zahedeh Bashardanesh et al.
ACS OMEGA (2019)
Binary Diffusion Coefficients for Gas Mixtures of Propane with Methane and Carbon Dioxide Measured in a Loschmidt Cell Combined with Holographic Interferometry
Pouria Zangi et al.
INTERNATIONAL JOURNAL OF THERMOPHYSICS (2019)
Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations
Alper T. Celebi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2019)
Thermophysical properties of glyceline- water mixtures investigated by molecular modelling
Joerg Baz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Surface charge-dependent transport of water in graphene nano-channels
Alper Tunga Celebi et al.
MICROFLUIDICS AND NANOFLUIDICS (2018)
Finite-size effects of Kirkwood-Buff integrals from molecular simulations
N. Dawass et al.
MOLECULAR SIMULATION (2018)
Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics
Seyed Hossein Jamali et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
System-Size Dependence of Electrolyte Activity Coefficients in Molecular Simulations
Jeffrey M. Young et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics Simulations
Max Linke et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Rotational Diffusion Depends on Box Size in Molecular Dynamics Simulations
Max Linke et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Kirkwood-Buff integrals of finite systems: shape effects
Noura Dawass et al.
MOLECULAR PHYSICS (2018)
Self-Diffusion Coefficients from Entropy Scaling Using the PCP-SAFT Equation of State
Madlen Hopp et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2018)
Prediction of Composition-Dependent Self-Diffusion Coefficients in Binary Liquid Mixtures: The Missing Link for Darken-Based Models
Ludger Wolff et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2018)
Diffusion Coefficients of a Highly Nonideal Ternary Liquid Mixture: Cyclohexane-Toluene-Methanol
Tatjana Janzen et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2018)
Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics
Seyed Hossein Jamali et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics
Seyed Hossein Jamali et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Size and shape dependence of finite-volume Kirkwood-Buff integrals
Peter Kruger et al.
PHYSICAL REVIEW E (2018)
Binary Diffusion Coefficients of Glycerol-Water Mixtures for Temperatures from 323 to 448 K by Dynamic Light Scattering
Michael H. Rausch et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2017)
Electric field controlled transport of water in graphene nano-channels
Alper Tunga Celebi et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation
Pauline Simonnin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Multicomponent diffusion coefficients from microfluidics using Raman microspectroscopy
Christine Peters et al.
LAB ON A CHIP (2017)
Mutual diffusion governed by kinetics and thermodynamics in the partially miscible mixture methanol plus cyclohexane
Tatjana Janzen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
The optimal diffusion experiment
L. Wolff et al.
CHEMICAL ENGINEERING SCIENCE (2016)
A phenomenological continuum model for force-driven nano-channel liquid flows
Jafar Ghorbanian et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers
Othonas A. Moultos et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride
Gabriela Guevara-Carrion et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane
Othonas A. Moultos et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Finite-size effects on the molecular dynamics simulation of fast-ion conductors: A case study of lithium garnet oxide Li7La3Zr2O12
Matthew J. Klenk et al.
SOLID STATE IONICS (2016)
Effect of the computational domain size and shape on the self-diffusion coefficient in a Lennard-Jones liquid
Gota Kikugawa et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Explicit expressions of self-diffusion coefficient, shear viscosity, and the Stokes-Einstein relation for binary mixtures of Lennard-Jones liquids
Norikazu Ohtori et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields
Hao Jiang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method
Yong Zhang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Estimating Error in Diffusion Coefficients Derived from Molecular Dynamics Simulations
Gaurav Pranami et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Experimental and Computational Studies of Choline Chloride-Based Deep Eutectic Solvents
Sasha L. Perkins et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2014)
Determination of the thermodynamic correction factor of fluids confined in nano-metric slit pores from molecular simulation
Julien Collell et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system
Gustavo A. Orozco et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Transport properties of carbon dioxide and methane from molecular dynamics simulations
C. G. Aimoli et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures
Othonas A. Moultos et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Improved Stokes-Einstein based models for diffusivities in supercritical CO2
Raquel V. Vaz et al.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS (2014)
Effect of water on the thermo-physical properties of Reline: An experimental and molecular simulation based approach
Dhawal Shah et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Bridging scales with thermodynamics: from nano to macro
Signe Kjelstrup et al.
ADVANCES IN NATURAL SCIENCES-NANOSCIENCE AND NANOTECHNOLOGY (2014)
Multicomponent diffusion-A brief review
R. Byron Bird et al.
ADVANCES IN WATER RESOURCES (2013)
How to apply the Kirkwood-Buff theory to individual species in salt solutions
Sondre K. Schnell et al.
CHEMICAL PHYSICS LETTERS (2013)
How wall properties control diffusion in grooved nanochannels: a molecular dynamics study
Filippos Sofos et al.
HEAT AND MASS TRANSFER (2013)
Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures
Xin Liu et al.
INTERNATIONAL JOURNAL OF THERMOPHYSICS (2013)
Influence of confinement on thermodiffusion
Rachid Hannaoui et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Kirkwood-Buff Integrals for Finite Volumes
Peter Krueger et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (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)
Molecular and continuum hydrodynamics in graphene nanopores
M. E. Suk et al.
RSC ADVANCES (2013)
Universal correlation of self-diffusion coefficients of model and real fluids based on residual entropy scaling law
Raquel V. Vaz et al.
CHEMICAL ENGINEERING SCIENCE (2012)
Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations
Xin Liu et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2012)
Unified description of size effects of transport properties of liquids flowing in nanochannels
A. E. Giannakopoulos et al.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER (2012)
Grand canonical-like molecular dynamics simulations: Application to anisotropic mass diffusion in a nanoporous medium
Hai Hoang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water
Gabriele Raabe et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Diffusion coefficient and shear viscosity of rigid water models
Sami Tazi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2012)
Molecular behavior of water in TiO2 nano-slits with varying coverages of carbon: a molecular dynamics simulation study
Ming-Jie Wei et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Local viscosity of a fluid confined in a narrow pore
Hai Hoang et al.
PHYSICAL REVIEW E (2012)
Modeling Infinite Dilution and Fickian Diffusion Coefficients of Carbon Dioxide in Water
J. Wambui Mutoru et al.
AICHE JOURNAL (2011)
ms2: A molecular simulation tool for thermodynamic properties
Stephan Deublein et al.
COMPUTER PHYSICS COMMUNICATIONS (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)
A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
Hongjun Liu 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)
Application of Molecular Dynamics Simulations in Molecular Property Prediction II: Diffusion Coefficient
Junmei Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (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)
Efficient on the fly calculation of time correlation functions in computer simulations
Jorge Ramirez et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics
Craig M. Tenney et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Molecular dynamics simulation of nanoscale liquid flows
Yuxiu Li et al.
MICROFLUIDICS AND NANOFLUIDICS (2010)
Size effects in molecular dynamics thermal conductivity predictions
D. P. Sellan et al.
PHYSICAL REVIEW B (2010)
Prediction of multicomponent mutual diffusion in liquids: Model discrimination using NMR data
Andre Bardow et al.
FLUID PHASE EQUILIBRIA (2009)
Direct determination of the concentration dependence of diffusivities using combined model-based Raman and NMR experiments
E. Kriesten et al.
FLUID PHASE EQUILIBRIA (2009)
Molecular simulation of ionic liquids: current status and future opportunities
E. J. Maginn
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
A new perspective on the order-n algorithm for computing correlation functions
David Dubbeldam et al.
MOLECULAR SIMULATION (2009)
Onsager coefficients for binary mixture diffusion in nanopores
R. Krishna et al.
CHEMICAL ENGINEERING SCIENCE (2008)
Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient
M. H. Kowsari et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
On the accuracy of predicting shear viscosity of molecular liquids using the periodic perturbation method
Lifeng Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Why are carbon nanotubes fast transporters of water?
Sony Joseph et al.
NANO LETTERS (2008)
Reassessing fast water transport through carbon nanotubes
John A. Thomas et al.
NANO LETTERS (2008)
Structure and dynamics of water at a clay surface from molecular dynamics simulation
Virginie Marry et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Molecular dynamic simulations of ionic liquids:: A reliable description of structure, thermodynamics and dynamics
Thorsten Koeddermann et al.
CHEMPHYSCHEM (2007)
Stokes-Einstein relation for pure simple fluids
M. Cappelezzo et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Surface tension of the ternary system water plus acetone plus toluene
Sabine Enders et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2007)
Self-diffusion coefficient of the hard-sphere fluid: System size dependence and empirical correlations
D. M. Heyes et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications
B. D. Todd et al.
MOLECULAR SIMULATION (2007)
Size-dependent diffusion of membrane inclusions
Gernot Guigas et al.
BIOPHYSICAL JOURNAL (2006)
Transferable potentials for phase equilibria. 7. Primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine
CD Wick et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
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)
Concentration-dependent diffusion coefficients from a single experiment using model-based Raman spectroscopy
A Bardow et al.
FLUID PHASE EQUILIBRIA (2005)
Nonequilibrium molecular dynamics simulations of diffusion of binary mixtures containing short n-alkanes in faujasite
S Chempath et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Molecular dynamics simulations of multicomponent diffusion. 1. Equilibrium method
DR Wheeler et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Molecular dynamics simulations of multicomponent diffusion. 2. Nonequilibrium method
DR Wheeler et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Transport coefficients of the Lennard-Jones model fluid. II Self-diffusion
K Meier et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions
IC Yeh et al.
JOURNAL OF PHYSICAL CHEMISTRY B (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)
Ion concentrations and velocity profiles in nanochannel electroosmotic flows
R Qiao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K
P Mark et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols
B Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Modelling reactive distillation
R Taylor et al.
CHEMICAL ENGINEERING SCIENCE (2000)
分享论文
