分子模拟在化工的应用中若干问题及思考.pdfVIP

55 8 Vol55 8 2004 8 Journal of Chemical Industry and Engineering ( China) August 2004 朱 宇 陆小华 丁 皓 王 俊 王延儒 时 钧 ( , 21000 ) , , . , , . , , . . , , . O 604 A 0438- 1157( 2004) 08- 1213- 11 MOLECULAR SIMULAT ION IN CHEMICAL ENGINEERING ZHU Yu, LU Xiaohua, DING Hao, WANG Jun, WANG Yanru and SHI Jun ( College of Chemistry and Chemical Eng ineer ing, N anj ing University of Technology , N anj ing 21000 , Jiangsu, China) Abstract With the development of hightechnology, molecular simulation, w hich is novel both in theory and experiment, has been applied in chemical engineering. T he new technologies in chemical industry include such complex materials as polymer and electrolyte, such complex conditions as critical and super critical, and such complex phenomenon as interface, membrane and solution. To achieve the vision of completely automated product and process design in chemical industry, the properties of the materials and the mechanism of the phenomena should be accurately obtained. The expectations for molecular simulation are very high, because it has been identified as one of the key methods for determining these properties and phenomena. In this paper, the key problems of molecular simulation in chemical engineering especially based on molecular dynamics ( M D) and quantum chemistry ( QC) are discussed They include potential model of MD, scale of M D, the connection of mutiscale MD, analysis of M D results, construction of a reasonable initial configuration and softw are hardware of MD. Several promising guides are proposed to solve the above key issues. Computational quantum chemistry softw are