20 records found
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Bridging scales with thermodynamics: from nano to macro
How to apply the Kirkwood¿Buff theory to individual species in salt solutions
Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures
Kirkwood-Buff integrals for finite volumes
Soft-sphere packings at finite presure but unstable to shear
Fick diffusion coefficients in ternary liquid systems from equilibrium molecular dynamics simulations
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Calculating thermodynamic properties from fluctuations at small scales
Transfer coefficient for the liquid-vapor interface of a two-component mixture
Direct calculation of the thermodynamic correction factor, Gamma, from molecular dynamics simulations
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
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