在计算机上进行化学实验——2013年诺贝尔化学奖解读

Interpretation of the Nobel Prize in Chemistry 2013:Chemical Experiment in Computer

美籍化学家马丁·卡普拉斯（Martin Karplus）、迈克尔·莱维特（Michael Levitt）和阿利耶＆#183;瓦谢尔（Arieh Warshel）因“为复杂化学系统设计多尺度模型”而共享了2013年诺贝尔化学奖.他们在众多科学研究的基础上,结合经典物理和量子物理,提出了“多尺度模型”,即用量子物理处理分子结构或者化学反应的核心部分,用经典物理模型处理周围物质或环境,而对于更外围的环境则以电介质模型处理.借助这种模型,通过计算机编程就可以对复杂的化学反应过程、多相催化和溶液中分子光谱等进行理论计算.

The Nobel Prize in chemistry 2013 was awarded jointly to three American chem- ists Martin Karplus, Michel Levitt and Arieh Warshel for the development of multiscale model for complex chemical systems. On the basis of many scientists＇ work, they combined quantum physics with classical physics and developed the multiscale model in which quantum physics is used in dealing with the heart of molecular structure or chemical reaction, while classical physics is used in the treatments of ambient matters or the environment, and dielectric model is used in the outermost layers. With the help of this model, theoretical calculations of the complex process of chemical reaction, heterogeneous catalysis and spectrum of molecules in solutions can be done by computer programming.