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 …

We describe models for the viscosity, thermal conductivity, and surface tension for selected
fluids implemented in version 10.0 of the NIST computer program, NIST Standard Reference …

Digitalization is about data and how they are used. This has always been a key topic in
applied thermodynamics. In the present work, the influence of the current wave of …

In the present study, the interfacial tension and liquid viscosity of binary mixtures of n-
hexane, n-decane, or 1-hexanol with carbon dioxide (CO 2) were investigated by molecular …

Data on the interfacial tension and adsorption are reported for the binary mixture of ethanol+
carbon dioxide (CO 2) as well as for pure ethanol. The data are obtained from experiments …

Vapor–liquid interfacial properties of the binary systems (toluene+ CO2) and (toluene+ N2),
as well as for the three pure components toluene, CO2, and N2, were studied using …

Refrigeration has become essential in our society and for our standard of living. Though
environmental issues regarding the refrigerants that circulate in heating, ventilation and air …

In this study, we present an approach for rapid force field parameterization and uncertainty
quantification of the non-bonded interaction parameters for classical force fields. The …

To ensure the quantitative precision and reliability of molecular simulations, force field
models of molecular fluids need to be adjusted to eg experimental data. An optimal …

Finding appropriate parameter sets for a given equation of state (EoS) to describe different
properties of a certain substance is an optimization problem with conflicting objectives. Such …