60 citations · 60 across the 6 of their papers we have counts for
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Prediction of ternary vapor-liquid equilibria for 33 systems by molecular simulation,
Y. -L. Huang, J. Vrabec, H. Hasse
A set of molecular models for 78 pure substances from prior work is taken as a basis for systematically studying vapor-liquid equilibria (VLE) in ternary systems.All 33 ternary mix…
A molecular simulation study of shear and bulk viscosity and thermal conductivity of simple real fluids
G. A. Fernandez, J. Vrabec, H. Hasse
Shear and bulk viscosity and thermal conductivity for argon, krypton, xenon, and methane and the binary mixtures argon+krypton and argon+methane were determined by equilibrium mole…
Henry's Law Constants of Methane, Nitrogen, Oxygen and Carbon Dioxide in Ethanol from 273 to 498 K: Prediction from Molecular Simulation
T. Schnabel, J. Vrabec, H. Hasse
noindent Henry's law constants of the solutes methane, nitrogen, oxygen and carbon dioxide in the solvent ethanol are predicted by molecular simulation. The molecular models for th…
Self diffusion and binary Maxwell-Stefan diffusion in simple fluids with the Green-Kubo method
G. A. Fernandez, J. Vrabec, H. Hasse
Self diffusion coefficients and binary Maxwell-Stefan diffusion coefficients were determined by equilibrium molecular dynamics simulations with the Green-Kubo method. The study cov…
Unlike Lennard-Jones Parameters for Vapor-Liquid Equilibria
T. Schnabel, J. Vrabec, H. Hasse
The influence of the unlike Lennard-Jones (LJ) parameters on vapor-liquid equilibria of mixtures is investigated and the performance of eleven combining rules is assessed. In the f…
A set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data
Bernhard Eckl, Jadran Vrabec, Hans Hasse
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quan…