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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.本文简要介绍了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,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,把水的PVT数据从实验所允许的温压范围(温度小于1873.15K、压力低于5万大气压)扩展到2000K、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,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,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.
The study of the physico-chemical properties and geochemical behavior of geological fluids is one of the challenging topics facing Earth system science research.Compared with traditional research methods such as experimental and physico-chemical modeling, computer simulation at the molecular level is of great importance in solving extreme The physical and chemical properties of the fluid system show obvious advantages and become an effective way to quantitatively study the characteristics and the law of the geologic fluid in different layers within the Earth.This paper briefly introduces the application of computer simulation technology in the study of geological fluids , Mainly summarized as follows: (1) The Monte-Carlo computer simulation method was used to successfully simulate the phase equilibrium and phase transition of the geologic fluid system, and the experimental results were consistent with the experimental results, so that the phase equilibrium study was realized on the computer, (2) By studying the physicochemical properties of water by molecular dynamics simulation, the PVT data of water were changed from the temperature range (temperature less than 1873.15K, pressure less than 5 Million atmospheric pressure) extended to 2000K, 200000 atmospheric pressure, and put forward a suitable for a wide temperature and pressure conditions equation of state; (3) Through the molecular dynamics and Monte Carlo simulation, a CO2 molecular model was established, which can simultaneously accurately predict various physicochemical properties and behaviors of CO2 (PVT, phase equilibrium, latent heat, structural and kinetic properties) ; (4) By molecular dynamics simulation study of lithium chloride in solution ion hydration and association properties obtained with the experimental and quantum mechanical simulation of the same results, at the same time also revealed ion hydration and association process The micro-mechanism.