| 分子水平上研究地质流体的物理化学性质（英文） |
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| 作者姓名： | 张志刚 段振豪 |
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| 作者单位： | 1.中国科学院地质与地球物理研究所，北京 100029；
2美国加利福尼亚大学圣迭哥分校化学系，加利福尼亚 CA92129-0340 |
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| 摘 要： | 研究地质流体的物理化学性质和地球化学行为是地球系统科学研究所面对的挑战性课题之一。与诸如实验和物理化学建模等传统研究方法相比，分子水平上的计算机模拟在解决极端条件下流体体系物理化学性质方面表现出明显的优势，成为定量研究地球内部不同层圈中地质流体特点及其作用规律的有效途径。本论文简要介绍了我们把计算机模拟技术应用到地质流体研究中的成果，主要可概括为：（1）利用蒙特卡罗计算机模拟方法，我们成功地模拟了地质流体体系相平衡和相变，取得了与实验一致的结果，从而在计算机上实现了相平衡研究，与花费昂贵的实验相比具有方法学上的先进性；（2）通过分子动力学模拟研究水的物理化学性质，我们把水的PVT数据从实验所允许的温压范围（温度小于1873.15 K、压力低于5万大气压）扩展到2000 K、20万大气压，并提出了一个适用于宽广温压条件下的状态方程；（3）通过分子动力学和蒙特卡罗模拟，我们建立了一个CO2分子模型，它能同时准确预测CO2的各种物理化学性质和行为（PVT性质、相平衡、潜热、结构性质和动力学性质）；（4）通过分子动力学模拟研究氯化锂在溶液中的离子水化和缔合性质，我们得到了与实验和量子力学模拟一致的结果，与此同时还揭示了离子水化和缔合过程的微观机制。
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| 关 键 词： | 地质流体 分子动力学 蒙特卡罗 计算机模拟 物理化学性质 地球化学 热力学 |
Molecular Level Study on the Physicochemical Properties of Geological Fluids |
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| Authors: | ZHANG Zhi-Gang DUAN Zhen-Hao |
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| Institution: | 1. Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing, 100029, China ;2. Department of Chemistry, 0340,University of California, San Diego, La Jolla, CA 92129,USA ; |
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| Abstract: | It is one of the challenging issues in geosciences to study the physical chemical properties and geochemical behaviors of geological fluids. Compared with conventional approaches of experiments and semi-theoretical modeling, computer simulation based on molecular modeling shows its advantages on quantitative predictions of the physical chemical properties of geological fluids under extreme conditions and emerges as a promising approach to find the characteristics of geological fluids and their interactions in different lithospheres of the Earth interior. In this paper, we give a brief introduction of our experiences in applying computer simulation techniques into the research of geological fluids. The main results can be summarized as follows: (1) we have successfully reproduced the experimental phase behaviors of the typical geological systems with Monte Carlo simulations; (2) through comprehensive isothermal-isobaric molecular dynamics simulations, the PVT data of water have been extended beyond experimental range to about 2000 K and 20 GPa and an improved equation of state for water has been established; (3) based on extensive computer simulations, an optimized molecular potential for carbon dioxide have been proposed, this model is expected to predict different properties of carbon dioxide (volumetric properties, phase equilibria, heat of vaporization, structural and dynamical properties) with improved accuracies; (4) with molecular dynamics simulations and careful analysis, we’ve got various structural, dynamical and thermodynamical properties of lithium chloride ionic solvations and associations, these results not only agree well with experimental data and first principle calculation results, but also reveal some new insights into the microscopic ionic solvation and association processes. |
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| Keywords: | geological fluids molecular dynamics Monte Carlo computer simulation physical chemical properties geochemistry thermodynamics |
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