On the isobaric thermal expansivity of liquids.

The temperature and pressure dependence of isobaric thermal expansivity, α(p), in liquids is discussed in this paper. Reported literature data allow general trends in this property that are consistent with experimental evidence to be established. Thus, a negative pressure dependence is to be expected except around the critical point.

Interfacial properties of water/CO2: a comprehensive description through a Gradient Theory-SAFT-VR Mie approach.

The Gradient Theory of fluid interfaces is for the first time combined with the SAFT-VR Mie EOS to model the interfacial properties of the water/CO(2) mixture. As a preliminary test of the performance of the coupling between both theories, liquid-vapor interfacial properties of pure water have been determined. The complex temperature dependence of the surface tension of water can be accurately reproduced, and the interfacial thickness is in good agreement with experimental data and simulation results.

Interfacial properties of the Mie n-6 fluid: Molecular simulations and gradient theory results.

In a first part, interfacial properties of a pure monoatomic fluid interacting through the Mie n-6 potential (n=8, 10, 12, and 20) have been studied using extensive molecular simulations. Monte Carlo and molecular dynamics simulations have been employed, using, respectively, the test area approach and the mechanic route. In order to yield reference values, simulations have been performed with a cutoff radius equal to 10sigma, which is shown to be sufficient to avoid long range corrections.

Thermodynamic properties of the Mie n-6 fluid: a comparison between statistical associating fluid theory of variable range approach and molecular dynamics results.

Molecular dynamics (MD) simulations of direct and derivative thermodynamic properties of the Mie n-6 fluid (n=8, 10, and 12) have been performed for liquid to supercritical states. Using the results, an in depth test of the monomer-monomer interaction estimation of a recently derived statistical associating fluid theory of variable range (SAFT-VR) equation of state [Lafitte et al., J.

A comprehensive description of chemical association effects on second derivative properties of alcohols through a SAFT-VR approach.

A recently derived version of the statistical associating fluid theory (SAFT), denoted as SAFT-VR Mie, which incorporates the Mie potentials within the SAFT-VR framework to model the monomer segment interactions (Lafitte et al. J. Chem.

Heat capacity of associated systems. Experimental data and application of a two-state model to pure liquids and mixtures.

The predictions from a recently reported (J. Chem. Phys.

Simultaneous estimation of phase behavior and second-derivative properties using the statistical associating fluid theory with variable range approach.

A modified statistical associating fluid theory (SAFT) with variable range version is presented using the family of m-n Mie potentials. The use of this intermolecular potential for modeling repulsion-dispersion interactions between the monomer segments, together with a new method for optimizing the molecular parameters of the equation of state, is found to give a very accurate description of both vapor-liquid equilibria and compressed liquid bulk properties (volumetric and derivative properties) for long-chain n-alkanes. This new equation improves other SAFT-like equations of state which fail to describe derivative properties such as the isothermal compressibility and the speed of sound in the condensed liquid phase.