水-酸-气界面张力的压力依赖性的蒙特卡罗模拟。

Monte Carlo simulations of the pressure dependence of the water-acid gas interfacial tensions.

机构信息

Thermodynamique et Interactions Moléculaires, FRE CNRS 3099, Université Blaise Pascal, 63177 Aubière Cedex, France.

出版信息

J Phys Chem B. 2009 Oct 29;113(43):14277-90. doi: 10.1021/jp906953a.

PMID:19803493

Abstract

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-CO(2) and water-H(2)S mixtures. The interfacial tension of the binary water-CO(2) mixture is determined from 5 to 45 MPa along the isotherm T = 383 K. Water-H(2)S 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.

摘要

我们报告了高温高压下二元水-酸气体混合物的两相同化蒙特卡罗（MC）模拟。模拟是在 Np（N）AT 系综中进行的，以再现水-CO2 和水-H2S 混合物界面张力对压力的依赖性。二元水-CO2 混合物的界面张力沿等温线 T = 383 K 从 5 到 45 MPa 进行测定。水-H2S 界面张力沿一个超临界等温线（T = 393 K）在 1-15 MPa 的压力范围内计算。MC 模拟中研究的温度和压力条件是这些酸性气体地质储存条件的典型代表。富水相和富酸气相的共存密度和组成与实验和 Gibbs 系综蒙特卡罗（GEMC）模拟计算的数据进行了比较。