分子模拟与化学工程

Molecular simulation in chemical engineering

从分子水平来研究化工过程及产品的开发和设计是 2 1世纪化学工程的一个重要方向。综述了计算机分子模拟中的MonteCarlo分子模拟和分子动力学模拟两种方法及其在化工中的应用 ,涉及分子模拟在建立状态方程和研究分子微观结构、相界面、扩散性质等方面的应用进展。指出分子模拟对化学工程的基础研究。

Researching chemical process, and developing and designing products based on molecular level are the vital direction for chemical engineering in 21st century. The principles of computer molecular simulation(including Monte Carlo molecular simulation and molecular dynamics simulation methods) and its applications in chemical engineering are introduced. Some new progress of the applications, as to establish equation of state, study microscopic structure of molecules, interface between phases and diffusion property are addressed. It is pointed out that the molecular simulation will play an important part in basic research of chemical engineering, technological process and development of new products.