20 records found
1
Nanoporous materials can tune the critical point of a pure substance
Evaluating adsorbed-phase activity coefficient models using a 2D-lattice model
Bridging scales with thermodynamics: from nano to macro
Adsorption of argon on MFI nanosheets : experiments and simulations
Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures
Thermal conductivity in zeolites studied by non-equilibrium molecular dynamics simulations
A direct method for calculating thermodynamic factors for liquid mixtures using the Permuted Widom test particle insertion method
Kirkwood-Buff integrals for finite volumes
Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method
Non-equilibrium thermodynamics for the description of transport of heat and mass across a zeolite membrane
How to apply the Kirkwood¿Buff theory to individual species in salt solutions
Assessing the coupled heat and mass transport of hydrogen through a palladium membrane
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Fick diffusion coefficients of liquid mixtures directly obtained from equilibrium molecular dynamics
External surface adsorption on silicalite-1 zeolite studied by molecular simulation
Calculating thermodynamic properties from fluctuations at small scales
Direct calculation of the thermodynamic correction factor, Gamma, from molecular dynamics simulations
Thermodynamics of a small system in a µT reservoir
