The REACH regulation (recent EU regulation for “Registration, Evaluation, Authorization,
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …

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 …

Molecular simulation is an emerging technology for determining the properties of many
systems that are of interest to the oil and gas industry, and more generally to the chemical …

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 …

Water exhibits many unusual properties that are essential for the existence of life. Water
completely changes its character from ambient to supercritical conditions in a way that …

The transferable potentials for phase equilibria (TraPPE) force field aims to be accurate,
computationally efficient and applicable to a wide range of chemical compounds, state …

The development of the CHARMM lipid force field (FF) can be traced back to the early 1990s
with its current version denoted CHARMM36 (C36). The parametrization of C36 utilized high …

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 …

We present results from detailed atomistic simulations concerning the structural,
conformational, dynamic, and barrier properties of the amorphous (glassy and melt) phases …

Calibration of forcefields for molecular simulation should account for the measurement
uncertainty of the reference dataset and for the model inadequacy, ie, the inability of the …