The purpose of the present paper is to review what kind of thermophysical properties can be
predicted, either qualitatively or quantitatively with molecular simulation. In a first part, the …

Density, self-diffusion coefficient, and shear viscosity of pure liquid water are predicted for
temperatures between 280 and 373 K by molecular dynamics simulation and the Green …

The MolMod database is presented, which is openly accessible at http://molmod. boltzmann-
zuse. de and contains intermolecular force fields for over 150 pure fluids at present. It was …

Mutual diffusion coefficients of all 20 binary liquid mixtures that can be formed out of
methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride …

To address the energy demands of a growing population and mitigate carbon emissions, it is
imperative to transition from fossil fuels to renewable energy sources. However, the …

Brown's characteristic curves define lines on the thermodynamic surface where special
thermodynamic conditions hold. These curves are an important tool for the development of …

Transport properties of liquid methanol and ethanol are predicted by molecular dynamics
simulation. The molecular models for the alcohols are rigid, nonpolarizable, and of united …

Alloy nanoparticles are characterized by the combination of multiple interesting properties,
which are attractive for technological and scientific purposes. A frontier topic of this field is …

Diffusion coefficients at infinite dilution are important basic data for all processes involving
mass transfer. They can be obtained from studying samples in equilibrium using nuclear …

Molecular dynamics simulation results on hydrogen bonding in mixtures of methanol with
CO2 at supercritical, liquid-like conditions are compared to 1H NMR spectroscopic data that …