Cassandra is an open source atomistic Monte Carlo software package that is effective in
simulating the thermodynamic properties of fluids and solids. The different features and …

An empirical equation of state correlation is proposed for the Lennard-Jones model fluid.
The equation in terms of the Helmholtz energy is based on a large molecular simulation data …

Abstract A new version release (4.0) of the molecular simulation tool ms2 (Deublein et al.
2011; Glass et al. 2014; Rutkai et al. 2017) is presented. Version 4.0 of ms 2 features two …

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 …

An equation of state is presented for describing thermodynamic properties of the Lennard-
Jones truncated and shifted (LJTS) potential with a cut-off radius of 2.5 σ. It is developed …

Modeling transport properties is important for many applications. In this work, an entropy
scaling framework for modeling transport properties using molecular-based equations of …

Two recent and fully open source COSMO-SAC models are assessed for the first time on the
basis of very large experimental data sets. The model performance of COSMO-SAC 2010 …

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 …

Thermodynamic properties are often modeled by classical force fields which describe the
interactions on the atomistic scale. Molecular simulations are used for retrieving …