化学工程中的分子动力学模拟  

MOLECULAR DYNAMICS SIMULATION IN CHEMICAL ENGINEERING

作　　者：吕家桢[1] 陆小华[1] 周健[1] 王延儒[1] 时钧[1] 

机构地区：[1]南京化工大学石油化工学院,南京210009

出　　处：《化工学报》1998年第S1期64-70,共7页CIESC Journal

基　　金：江苏省自然科学基金!BK97124

摘　　要：综述了计算机分子动力学（MD）模拟的原理及其在化学工程，尤其是化工新技术研究方面的应用．文中提及的实例涉及表面及界面、复杂流体、超临界流体和膜等领域．对MD模拟今后的发展，包括其在化工研究中的作用也进行了评述．This article reviews the applications of molecular dynamics(MD) simulation in chemical engineering,,especially in new technique researches.Examples of applying MDsimulation to new technique researches cover topics as surface and interface,complex fluids,supercritical fluids and membranes.The principles and future of MD simulation are alsodiscussed.It can be concluded that MD simulation has created many opportunities for the developments of chemical engineering,and it will play a much more important role in the future.

关 键 词：化学工程 计算机模拟 分子动力学 

分 类 号：TQ018[化学工程]