分子模拟在化学工程中的应用  

The Application of Molecular Simulations in Chemical Engineering

作　　者：吕玲红[1] 陆小华[1] 刘维佳[1] 朱育丹[1] 

机构地区：[1]南京工业大学材料化学工程国家重点实验室,江苏南京210009

出　　处：《化学反应工程与工艺》2014年第3期193-204,共12页Chemical Reaction Engineering and Technology

基　　金：国家973计划(2013CB733500);国家自然科学基金资助项目(21136004;21176113;21206070;91334202)

摘　　要：总结了不同尺度分子模拟技术在化工中的发展现状,利用量化计算的方法,可以研究纳微尺度表界面的活性及其对催化反应的影响。采用分子动力学模拟可很方便地研究受限条件下流体行为,采用粗粒化模拟技术可研究介观结构。最后介绍了反应力场模拟这种涵盖反应和传递的模拟新方法。随着模拟理论和并行技术的进步,分子模拟的定量化程度越来越高,必将与化工应用的实验结果越来越有可比性,从而在化工生产和实践中担当更重要的角色。Applications of multiscale simulation in chemical engineering were reviewed. The quantum chemistry methods could be used to study the surface and interface activity and its effect on catalytic reaction on microscale. Molecular dynamics simulations were readily used to study the behavior of confined fluids. As an indispensable part of multi-scale simulation, coarse-grained simulations were used to study mesoscopic structures. Finally, a new approach of reactive force field simulation which covering reaction and transportation was introduced. With the advances in parallel simulation technology and the developments in simulation theory, the results of molecular simulation will be in good agreements with that of experiments. Molecular simulation will play an important role in chemical process and product design for chemical industry.

关 键 词：分子模拟 化学工程 应用 

分 类 号：TQ018[化学工程]