107 citations · 784 across the 32 of their papers we have counts for
8 papers · 1 filter
MolMod: An open access database of force fields for molecular simulations of fluids
Simon Stephan, Martin Thomas Horsch, Jadran Vrabec +1
The MolMod database is presented, which is openly accessible at http://molmod.boltzmann-zuse.de/ and contains presently intermolecular force fields for over 150 pure fluids. It was…
Comparison of predictions of the PC-SAFT equation of state and molecular simulations for the metastable region of binary mixtures
Alexander Keller, Kai Langenbach, Hans Hasse
The metastable region of binary mixtures is examined with the PC-SAFT equa-tion of state (EOS) and compared to molecular simulations. The studied mixtures are Methane + Ethane, Met…
Molecular simulation of the surface tension of real fluids
Stephan Werth, Martin Horsch, Hans Hasse
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The consid…
Long range correction for multi-site Lennard-Jones models and planar interfaces
Stephan Werth, Gábor Rutkai, Martin Horsch +2
A slab based long range correction approach for multi-site Lennard-Jones models is presented for systems with a planar film geometry that is based on the work by Janecek, J. Phys.…
Molecular modelling and simulation of the surface tension of real quadrupolar fluids
Stephan Werth, Katrin Stöbener, Peter Klein +3
Molecular modelling and simulation of the surface tension of fluids with force fields is discussed. 29 real fluids are studied, including nitrogen, oxygen, carbon dioxide, carbon m…
Development of models and methods for the molecular simulation of large systems and molecules
Jonathan Walter, Thorsten Merker, Martin Horsch +2
The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models a…