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 …

An optimization of the carbon force centers connecting the aromatic ring with methyl groups
was performed to extend the new Anisotropic United Atoms (AUA) intermolecular potential …

In this third article of the series, a new anisotropic united atoms (AUA) intermolecular
potential parameter set has been proposed for the carbon force centers connecting the …

Prediction of thermophysical properties of heavy hydrocarbons is important because of the
recent increased interest in the extraction of heavy and shale oil to meet the global energy …

Because of the lack of experimental hydrogen/hydrocarbon phase equilibrium data in high
temperature and pressure conditions as for example those encountered in hydrotreatment …

In the present work, we have optimised the dynamical behaviour of the anisotropic united
atom (AUA) intermolecular potential for branched alkanes developed by Bourasseau et …

Owing to the lack of detailed analysis in the C10+ fraction and scarcity of reliable
thermodynamic properties on polycyclic compounds, it is usually not feasible to relate crude …

The objective of the present paper is to summarize chemoinformatics based research, and
more precisely, the development of quantitative structure property relationships performed at …