106 citations · 824 across the 47 of their papers we have counts for
23 papers · 1 filter
Connecting Entropy Scaling and Density Scaling
Ian Bell, Robin Fingerhut, Jadran Vrabec +1
It is shown that the residual entropy (entropy minus that of the ideal gas at the same temperature and density) is mostly synonymous with the independent variable of density scalin…
Atomistic simulations of electrolyte solutions and hydrogels with explicit solvent models
Jonathan Walter, Stephan Deublein, Steffen Reiser +3
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as system…
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…
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…