摘要
分子模拟是近年发展起来的一门综合性的计算化学技术，包括量子力学、分子力学、布朗动力学、分子动力学、蒙特卡洛等计算方法。本文介绍了分子模拟技术的基本原理及其在油田化学和相关领域中的应用，包括研究油气开采过程中一些宏观化学现象的微观本质和辅助油田化学剂分子设计。根据世界石油工业和我国油田化学现状，作者最后指出了分子模拟技术在油田化学及相关领域中的应用前景和发展方向。
olecular Simulation, or Molecular Modeling, a comprehensive and newlydeveloped technique in computational chemistry, appeared with the development of computer and theoretical chemistry in recent years. This paper introduces the basic principles of molecular simulation, followed by reviewing on the applications of molecular simulation in the oilfield chemistry and related fields, including: (1)probing the microscopic mechanisms of macroscopic oilfield chemical problems and (2) aiding the design of oilfield chemicals. A brief look at trends and future prospects closes this overview.
出处
《油田化学》
CAS
CSCD
北大核心
1998年第1期70-75,共6页
Oilfield Chemistry
关键词
分子模拟
油田化学
计算化学
计算机应用
Molecular Simulation (Molecular Modeling), Oilfield Chemistry, Computational Chemistry, Molecular Design, Review
