Bridging scales with thermodynamics: from nano to macro

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

Kirkwood-Buff integrals for finite volumes

Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures

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

Soft-sphere packings at finite presure but unstable to shear

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

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

Thermodynamics of a small system in a µT reservoir

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

Thermodynamics of a small system in a µT reservoir

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

Calculating thermodynamic properties from fluctuations at small scales

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

Adsorption and desorption of H2 on Graphite by molecular dynamics simulations

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

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

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

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