分子计算科学——化学工程新的生长点

当今化学工业面临的巨大挑战是如何推出性能卓越、功能齐备同时环境友好的新产品新材料.分子计算科学是研究物质结构-性质关系的强大工具，在新产品新材料的设计中举足轻重，因而会成为化学工程新的生长点.在层次化研究的框架下，分子计算科学包括量子力学层次、统计力学层次、介观层次以及连接各个层次的对接技术.本文分别介绍了各个层次的主要内容，特别是统计力学层次最近的研究进展，以及分子计算科学越来越趋向应用到实际复杂体系的发展趋势.

MOLECULAR COMPUTATIONAL SCIENCE:NEW PARADIGM OF CHEMICAL ENGINEERING

Today the great challenge of chemical industry is how to create and manufacture highquality,high performance,environmentally friendly materials or products. Computational molecular science(CMS) is one of the most important tools in chemical engineering.One can design new materials or products more rationally thanks to the increasing understanding of quantitative structure-property relationships (QSPR) on the molecular level, which is a major success of CMS. It is proposed that it would be the next paradigm of chemical engineering. CMS involves calculations on the quantum (electronic and nuclear), statistical (atomic or molecular), and mesoscales, as well as methods that form “bridges” between scales. All these features are introduced in the paper, including their concept and methods, power and limits, with emphasis on the recent developments on the statistical scale. A noteworthy trend is that CMS is no longer “games” of physicians or chemists in their laboratories or on their computers, but a powerful tool of engineers in their real designs.