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