Bridging scales with thermodynamics: from nano to macro

Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures

Kirkwood-Buff integrals for finite volumes

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

Soft-sphere packings at finite presure but unstable to shear

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

None

Calculating thermodynamic properties from fluctuations at small scales

Thermodynamics of a small system in a µT reservoir

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

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

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

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

Thermodynamics of a small system in a µT reservoir

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