106 citations · 672 across the 28 of their papers we have counts for
10 papers · 1 filter
RFBniCS: An open-source simulation framework for redox flow batteries
Amirhossein Aghabarari, Jørgen S. Dokken, Martin T. Horsch +2
We present RFBniCS, an open-source finite-element framework implemented in FEniCSx for simulating redox-flow-battery (RFB) half-cells. RFBniCS solves an established macro-homogeneo…
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…
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…
Static and dynamic properties of curved vapour-liquid interfaces by massively parallel molecular dynamics simulation
Martin T. Horsch, Svetlana K. Miroshnichenko, Jadran Vrabec +5
Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in…