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 - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2013

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

Jean-Claude Neyt
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TIM
Aurélie Wender
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Véronique Lachet
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Aziz Ghoufi
Patrice Malfreyt

Résumé

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.

Dates et versions

hal-00844526 , version 1 (15-07-2013)

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Citer

Jean-Claude Neyt, Aurélie Wender, Véronique Lachet, Aziz Ghoufi, Patrice Malfreyt. 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. Journal of Chemical Physics, 2013, 139 (2), pp.024701. ⟨10.1063/1.4811679⟩. ⟨hal-00844526⟩
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