The thermophysical properties of aqueous electrolyte solutions are of interest for
applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and …

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 relation of transport properties and the molecular interactions in binary mixtures was
studied. The self-diffusion coefficient, Maxwell–Stefan as well as Fickian mutual diffusion …

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

Abstract A new version release (3.0) of the molecular simulation tool ms 2 (Deublein et al.,
2011; Glass et al. 2014) is presented. Version 3.0 of ms 2 features two additional …

Multicomponent diffusion in liquids is ubiquitous in (bio) chemical processes. It has gained
considerable and increasing interest as it is often the rate limiting step in a process. In this …

On the occasion of the AIChE's 100th anniversary, we review the status of molecular
dynamics simulation. The development of molecular dynamics has been highly …

This review paper discusses known methods and their prediction accuracy for the thermal
conductivity calculation as well as their application to molecular liquids, polymers, and …

This work presents the molecular simulation program ms2 that is designed for the
calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small …

This Article presents the derivation and validation of a rigorous model for the prediction of
multicomponent Maxwell-Stefan (MS) diffusion coefficients. The MS theory provides a sound …