86 citations · 196 across the 7 of their papers we have counts for
7 papers
Simultaneous description of bulk and interfacial properties of fluids by the Mie potential
Stephan Werth, Katrin Stöbener, Martin Horsch +1
The vapor-liquid equilibrium (VLE) of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematica…
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…
ls1 mardyn: The massively parallel molecular dynamics code for large systems
Christoph Niethammer, Stefan Becker, Martin Bernreuther +9
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and curren…
Molecular modelling and simulation of electrolyte solutions, biomolecules, and wetting of component surfaces
Martin Horsch, Stefan Becker, Juan Manuel Castillo +6
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Nov…
The influence of the liquid slab thickness on the planar vapor-liquid interfacial tension
Stephan Werth, Sergey Lishchuk, Martin Horsch +1
One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the propert…