关键词: 分子计算科学, 量子计算化学, 分子模拟, 介观层次, 对接技术, 复杂体系

Abstract: 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.

Key words: 分子计算科学, 量子计算化学, 分子模拟, 介观层次, 对接技术, 复杂体系