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- Max Planck SocietyDE36 papers
- Max Planck Institute for Intelligent SystemsDE23 papers
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- Centre National de la Recherche ScientifiqueFR9 papers
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11 papers · 1 filter
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…
Grand Equilibrium: vapour-liquid equilibria by a new molecular simulation method
J. Vrabec, H. Hasse
A new molecular simulation method for the calculation of vapour-liquid equilibria of mixtures is presented. In this method, the independent thermodynamic variables are temperature…
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…
Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion
J. Vrabec, M. Kettler, H. Hasse
The gradual insertion method for direct calculation of the chemical potential by molecular simulation is applied in the NpT ensemble to different quadrupolar two-centre Lennard-Jon…
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…
Comment on "An optimized potential for carbon dioxide" [J. Chem. Phys. 122, 214507 (2005)]
T. Merker, J. Vrabec, H. Hasse
A molecular model for carbon dioxide is assessed regarding vapor-liquid quilibrium properties.Large deviations, being above 15 %, are found for vapor pressure and saturated vapor d…