We review progress in the development and application of molecular simulation
methodology to predict the thermodynamic properties of aqueous electrolytes, focussing on …

An application of the “top-down” concept for the development of accurate coarse-grained
intermolecular potentials of complex fluids is presented. With the more common “bottom-up” …

The applications of molecular simulation in supercritical carbon dioxide (S-CO2) and its
mixtures are reviewed. First, an overview of physical properties of S-CO2 and CO2 models is …

Polar forces have a considerable effect on the thermodynamic and phase equilibrium
properties of pure and mixture fluids. In this work, the statistical associating fluid theory …

In SAFT1-RPM approximations of CO2− H2O and CO2− H2O− NaCl systems, relevant to oil
recovery and CO2 sequestration, CO2 is modeled as a molecule with three association …

The orientational statistics of water molecules at the vicinity of the water/CCl4 liquid–liquid
interface is analyzed at different levels of statistics on the basis of a Monte Carlo computer …

Knowledge regarding the high pressure phase behavior of CO2 mixtures is of primary
importance for designing, operating and optimizing many industrial processes, such as …

A fully flexible potential model for carbon dioxide has been developed to predict the vapor-
liquid coexistence properties using the NVT-Gibbs ensemble Monte Carlo technique …

The performance of eight versions of the representative and most commonly used Statistical-
Association-Fluid-Theory (SAFT) equations of state for water along with the Cubic-Plus …

Heterosegmented statistical associating fluid theory is used to represent the CO2 solubility
in ionic liquids. As in our previous work, ionic liquid molecule is divided into several groups …