Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: Prediction of the coexisting densities and surface tensions at different pressures and gas compositions

J C Neyt; A Wender; V Lachet; A Ghoufi; P Malfreyt

doi:10.1063/1.4811679

Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: Prediction of the coexisting densities and surface tensions at different pressures and gas compositions

J Chem Phys. 2013 Jul 14;139(2):024701. doi: 10.1063/1.4811679.

Authors

J C Neyt¹, A Wender, V Lachet, A Ghoufi, P Malfreyt

Affiliation

¹ IFP Energies Nouvelles, 1-4 Avenue de Bois Préau, 92852 Rueil-Malmaison, France.

PMID: 23862953
DOI: 10.1063/1.4811679

Abstract

Two-phase molecular simulations are performed in order to report the interfacial tensions and the coexisting densities of a multicomponent mixture (nitrogen + methane) + water for five gas compositions in the pressure range of 1-30 MPa at 298 K. The interfacial tensions are calculated using different definitions and the long range corrections of the surface tensions are considered using expressions designed for multicomponent mixtures and each definitions. We can conclude that the agreement with experiments is quantitative with deviations smaller than 5% for the interfacial tensions and 2% for the densities. The interfacial region is described in terms of specific arrangements of the gas components at the water surface.