地学前缘 ›› 2009, Vol. 16 ›› Issue (6): 359-371.

• 论文 • 上一篇    下一篇

利用量子力学势能数据预测温度、压力、盐度和沉积物孔径对甲烷水合物形成和分解的影响

陈雅丽,段振豪3,孙睿,毛世德,张驰   

  1. 1中国地质大学(北京) 地球科学与资源学院, 北京 100083
    2中国地质大学(北京) 地质过程与矿产实验室, 北京 100083
    3中国科学院 地质与地球物理研究所 地球深部重点实验室, 北京 100029
    4Faculty of Sciences, University of Henri Poincare,  BP23, 54501 Vandoeuvre, Nancy, France
  • 收稿日期:2008-10-12 修回日期:2009-06-18 出版日期:2009-12-16 发布日期:2009-12-10
  • 作者简介:陈雅丽(1986—),女,硕士研究生,地球化学专业,主要从事计算地球化学研究。Email: jaychenyl@163.com
  • 基金资助:

    国家自然科学基金项目(40537032);中国科学院主要发展基金项目(kzcx2yw124)

 A thermodynamic model based on ab initio intermolecular potential to predict the equilibrium condition of methane hydrate under the influence of temperature, pressure, salinity and capillary force.

 CHEN Ya-Li, DUAN Zhen-??, SUN Rui, MAO Shi-De, ZHANG Chi   

  1. 1Faculty of Earth Science and Resources, China University of Geosciences(Beijing), Beijing 100083, China
    2
    3Institute of Geology and Geophysics, Chinese Academy of Sciences, Key Laboratory of the Earths Deep Interior,  Beijing 100029, China
    4Faculty of Sciences, University of Henri Poincare,  BP23, 54501 Vandoeuvre, Nancy, France
  • Received:2008-10-12 Revised:2009-06-18 Online:2009-12-16 Published:2009-12-10

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摘要：

介绍一个预测不同温度、压力、盐度和沉积物毛细管孔径条件下甲烷水合物溶液气体多相平衡模型。该模型以Van der Waals和 Platteeuw热力学模型、量子力学从头算粒子相互作用势能、DMW92状态方程和Pitzer电解质理论为基础,能在很宽广温压范围内预测温度、压力、盐度和毛细管力对甲烷水合物形成和分解的影响。通过对比本模型的预测结果与实验数据,可知本模型能够准确地预测海水和多孔介质中甲烷水合物的相平衡条件。对于一定盐度下多孔介质中甲烷水合物的形成温压条件的在线计算可浏览: www.geochemmodel.org/models.htm。

关键词: 甲烷水合物; 量子力学模拟; 从头算势能;  盐度; 多孔介质; 形成条件; 相平衡

Abstract:

 A thermodynamic model is presented for predicting the multiphase equilibria of methane hydrate, liquid and vapor phases under conditions of different temperature, pressure, salinity and pore sizes. The model is based  on Van der WaalsPlatteeuw model, angledependent ab initio intermolecular potentials, DMW92 equation of state and Pitzer theory. Comparison with the experimental data shows that this model can  predict the equilibrium pT condition of CH4 hydrate in seawater and porous media with high accuracy. Online calculations of the pT condition for the formation of methane hydrate at a given salinity and pore sizes of sediments is available on: www.geochemmodel.org/models.htm.

Key words: methane hydrate; quantum simulation; ab initio potential; salinity; porous sediment; forming conditions; phase equilibria