Monte Carlo Simulations of the Pressure Dependence of the Water-Acid Gas Interfacial Tensions

被引：64

作者：

Biscay, F. ^{[1
]}

Ghoufi, A. ^{[2
]}

Lachet, V. ^{[3
]}

Malfreyt, P. ^{[1
]}

机构：

[1] Univ Blaise Pascal, CNRS, FRE 3099, F-63177 Aubiere, France

[2] Univ Rennes 1, CNRS, UMR 6251, Inst Phys Rennes, F-35042 Rennes, France

[3] IFP, F-92852 Rueil Malmaison, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2009年 / 113卷 / 43期

关键词：

MOLECULAR-DYNAMICS SIMULATION; LONG-RANGE CORRECTIONS; SURFACE-TENSION; HYDROGEN-SULFIDE; COEXISTENCE PROPERTIES; NONPOLAR FLUIDS; CARBON-DIOXIDE; SYSTEM; TENSOR; MIXTURE;

D O I：

10.1021/jp906953a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report two-phase Monte Carlo (MC) simulations of the binary water-acid gas mixtures at high temperature and high pressure. Simulations are performed in the Np(N)AT ensemble in order to reproduce the pressure dependence of the interfacial tensions of the water-CO2 and water-H2S mixtures. The interfacial tension of the binary water-CO2 mixture is determined from 5 to 45 MPa along the isotherm T = 383 K. Water-H2S interfacial tensions are computed along one supercritical isotherm (T = 393 K) in a pressure range of 1 - 15 MPa. The temperature and pressure conditions investigated here by the MC simulations are typical of the geological storage conditions of these acid gases. The coexisting densities and the compositions of the water-rich and acid-gas-rich phases are compared with experiments and with data calculated from Gibbs ensemble Monte Carlo (GEMC) simulations.

引用

页码：14277 / 14290

页数：14

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