106 citations · 824 across the 47 of their papers we have counts for
26 papers · 1 filter
Steady-state molecular dynamics simulation of vapour to liquid nucleation with McDonald's daemon
Martin Horsch, Svetlana Miroshnichenko, Jadran Vrabec
The most interesting step of condensation is the cluster formation up to the critical size. In a closed system, this is an instationary process, as the vapour is depleted by the em…
Grand canonical steady-state simulation of nucleation
Martin Horsch, Jadran Vrabec
Grand canonical molecular dynamics (GCMD) is applied to the nucleation process in a metastable phase near the spinodal, where nucleation occurs almost instantaneously and is limite…
Poiseuille flow of liquid methane in nanoscopic graphite channels by molecular dynamics simulation
Martin Horsch, Jadran Vrabec, Martin Bernreuther +1
MD simulations of methane confined between graphite walls with up to 4,800,000 interaction sites, i.e., carbon atoms and methane molecules, are conducted, where the channel width i…
Prediction of ternary vapor-liquid equilibria for 33 systems by molecular simulation,
Y. -L. Huang, J. Vrabec, H. Hasse
A set of molecular models for 78 pure substances from prior work is taken as a basis for systematically studying vapor-liquid equilibria (VLE) in ternary systems.All 33 ternary mix…
Transport Properties of Anisotropic Polar Fluids:2. Dipolar Interaction
G. A. Fernandez, J. Vrabec, H. Hasse
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 38 different…
Transport Properties of Anisotropic Polar Fluids: 1. Quadrupolar Interaction
G. A. Fernandez, J. Vrabec, H. Hasse
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity,and thermal conductivity for 30 different…