107 citations · 784 across the 32 of their papers we have counts for
11 papers · 2 filters
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…
Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and their mixture
Gabriela Guevara-Carrion, Carlos Nieto-Draghi, Jadran Vrabec +1
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-a…
Grand Equilibrium: vapour-liquid equilibria by a new molecular simulation method
J. Vrabec, H. Hasse
A new molecular simulation method for the calculation of vapour-liquid equilibria of mixtures is presented. In this method, the independent thermodynamic variables are temperature…
Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion
J. Vrabec, M. Kettler, H. Hasse
The gradual insertion method for direct calculation of the chemical potential by molecular simulation is applied in the NpT ensemble to different quadrupolar two-centre Lennard-Jon…
Self-diffusion and binary Maxwell-Stefan diffusion coefficients of quadrupolar real fluids from molecular simulation
Gimmy Alex Fernandez Ramirez, Jadran Vrabec, Hans Hasse
Self- and binary Maxwell-Stefan diffusion coefficients were determined by equilibrium molecular dynamics simulations with the Green-Kubo method. This study covers self-diffusion co…