3 papers
physics.comp-ph2010
Molecular modeling of hydrogen bonding fluids: Vapor-liquid coexistence and interfacial properties
Martin Horsch, Martina Heitzig, Thorsten Merker +4
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictio…
physics.chem-ph2009
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…
physics.chem-ph2009
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…