地质流体热力学性质的蒙特卡罗模拟

地质流体的热力学性质对研究它们在各种地质作用中的地球化学行为起着十分重要的作用。研究地质流体的传统方法有实验方法和经验、半经验模型方法。这些方法的应用范围一般只能涵盖整个地球温压条件中极为有限的区间。新兴的计算机模拟提供了研究地质流体的第三条途径 ,即通过“计算机实验”的方法 ,模拟极限温压条件下地质流体系统的热力学特性和微观性质。与传统方法相比它有优越性 ,且越来越受到地球化学家们的重视。蒙特卡罗法是流体计算机模拟的主要方法和手段之一 ,吉布斯系综法的提出 ,又显示出用蒙特卡罗法在研究物质相平衡和相变特性方面特有的能力。近来 ,人们把蒙特卡罗法应用于地质流体的研究 ,已取得了一些可喜的成果。但是 ,目前在地质研究中蒙特卡罗模拟大部分还局限于相对简单的系统 ,对于成分较复杂的系统 (特别是含水混合物 )的研究还有许多工作要做

MONTLE CARLO SIMULATION OF THERMODYNAMIC PROPERTIES OF GEOLOGICAL FLUIDS

The knowledge of thermodynamic properties of geological fluids is essential to the understanding of the geochemical behavior of the various processes associated with fluids. The conventional methods of research in this area include experiment and empirical or semi\|theoretical models, which can only generate data limited to a small range of natural conditions. Computer simulation, which can, in principle, produce data associated with thermodynamic properties, structural information and microscopic properties of geological fluids under extreme conditions through "computer experiment", has its advantages over the conventional methods and has emerged as a very powerful tool in the study of geological fluids. Montle Carlo method is one of the main algorithms of computer simulation. With the development of Gibbs ensemble method, Montle Carlo method has shown its special abilities in the study of thermodynamic equilibrium and phase transition. Recent years, the application of Montle Carlo simulation to the research on geological fluids has achieved appreciable results. However, most of the simulations in the geological study have been limited to the relatively simple systems. Much remains to be done about more complicated system, especially about aqueous mixture systems.