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Fick diffusion coefficients in ternary liquid systems from equilibrium molecular dynamics simulations

Journal article - X. Liu, Ana Martín-Calvo, E McGarrity, S.K. Schnell, S Calero, JM Simon, D. Bedeaux, A. Bardow, T.J.H. Vlugt

Fick diffusion coefficients of liquid mixtures directly obtained from equilibrium molecular dynamics

Journal article - X. Liu, SK Schnell, JM Simon, D. Bedeaux, S.H. Bedeaux, A. Bardow, T.J.H. Vlugt

Adsorption and desorption of H2 on Graphite by molecular dynamics simulations

Journal article - JM Simon, OE Haas, S.H. Bedeaux

Kirkwood-Buff integrals for finite volumes

Journal article - P Kruger, SK Schnell, D. Bedeaux, S.H. Bedeaux, T.J.H. Vlugt, JM Simon

Thermodynamics of a small system in a µT reservoir

Journal article - S.K. Schnell, T.J.H. Vlugt, JM Simon, D. Bedeaux, S.H. Bedeaux

Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures

Journal article - X. Liu, SK Schnell, JM Simon, P Kruger, D. Bedeaux, S.H. Bedeaux, A. Bardow, T.J.H. Vlugt

Calculating thermodynamic properties from fluctuations at small scales

Journal article - SK Schnell, X. Liu, JM Simon, A. Bardow, D. Bedeaux, T.J.H. Vlugt, S.H. Bedeaux

Thermodynamic properties of a liquid-vapor interface in a two-component systems

Journal article - I Inzoli, S.H. Bedeaux, D. Bedeaux, JM Simon

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

Journal article - S.K. Schnell, T.J.H. Vlugt, JM Simon, D. Bedeaux, S.H. Bedeaux

Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation

Journal article - SK Schnell, R Skorpa, D. Bedeaux, S.H. Bedeaux, T.J.H. Vlugt, JM Simon

Criteria for validity of thermodynamic equations from non-equilibrium molecular dynamics simulations

Journal article - S.H. Bedeaux, D. Bedeaux, I Inzoli, JM Simon

Surface self-diffusion and mean displacement of hydrogen on graphite and a PEM fuel cell catalyst support

Journal article - OE Haas, JM Simon, S.H. Bedeaux, S.H. Bedeaux

How to apply the Kirkwood¿Buff theory to individual species in salt solutions

Journal article - SK Schnell, P. Englebienne, JM Simon, P Kruger, S.P. Balaji, S.H. Bedeaux, D. Bedeaux, A. Bardow, T.J.H. Vlugt

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

Journal article - I Inzoli, S.H. Bedeaux, D. Bedeaux, JM Simon

Bridging scales with thermodynamics: from nano to macro

Journal article - S Kjelstrup, SK Schnell, T.J.H. Vlugt, JM Simon, A Bardow, D. Bedeaux, T Trinh

Thermal diffusion and partial molar enthalpy variations of n-butane in silicalite-1

Journal article - I Inzoli, JM Simon, D. Bedeaux, S.H. Bedeaux

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

Journal article - I Inzoli, S.H. Bedeaux, D. Bedeaux, JM Simon

Soft-sphere packings at finite presure but unstable to shear

Journal article - S Dagois-Bohy, B.P. Tighe, JM Simon, S Henkes, M van Hecke

Thermodynamics of a small system in a µT reservoir

Abstract - SK Schnell, T.J.H. Vlugt, JM Simon, D. Bedeaux, S.H. Bedeaux

Direct calculation of the thermodynamic correction factor, Gamma, from molecular dynamics simulations

Journal article - SK Schnell, T.J.H. Vlugt, JM Simon, S.H. Bedeaux, D. Bedeaux

JM Simon

Authored

Fick diffusion coefficients in ternary liquid systems from equilibrium molecular dynamics simulations

Fick diffusion coefficients of liquid mixtures directly obtained from equilibrium molecular dynamics

Adsorption and desorption of H2 on Graphite by molecular dynamics simulations

Kirkwood-Buff integrals for finite volumes

Thermodynamics of a small system in a µT reservoir

Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures

Calculating thermodynamic properties from fluctuations at small scales

Thermodynamic properties of a liquid-vapor interface in a two-component systems

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

Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation

Criteria for validity of thermodynamic equations from non-equilibrium molecular dynamics simulations

Surface self-diffusion and mean displacement of hydrogen on graphite and a PEM fuel cell catalyst support

How to apply the Kirkwood¿Buff theory to individual species in salt solutions

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

Bridging scales with thermodynamics: from nano to macro

Thermal diffusion and partial molar enthalpy variations of n-butane in silicalite-1

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

Soft-sphere packings at finite presure but unstable to shear

Thermodynamics of a small system in a µT reservoir

Direct calculation of the thermodynamic correction factor, Gamma, from molecular dynamics simulations