most citedPrediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and their mixture

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physics.comp-ph2009

Comprehensive study of the vapour-liquid equilibria of the pure two-centre Lennard-Jones plus pointdipole fluid

Jürgen Stoll, Jadran Vrabec, Hans Hasse

Results of a systematic investigation of the vapour-liquid equilibria of 38 individual two-centre Lennard-Jones plus axial pointdipole model fluids (2CLJD) are reported over a rang…

physics.comp-ph2009

Molecular modeling and simulation of thermophysical properties: Application to pure substances and mixtures

Bernhard Eckl, Martin Horsch, Jadran Vrabec +1

At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pr…