分子模拟技术研究烃分子在分子筛吸附研究进展  

The Applications of Molecular Simulation in Hydrocarbons adsorption on zeolites

作　　者：凤孟龙 龙军[1] 周涵[1] 赵毅[1] FENG Menglong;LONG Jun;ZHOU Han;ZHAO Yi(Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China)

机构地区：[1]中国石油化工股份有限公司石油化工科学研究院

出　　处：《计算机与应用化学》2018年第3期243-250,共8页Computers and Applied Chemistry

基　　金：中国石油化工股份有限公司(No.YK515026)

摘　　要：随着分子模拟理论的完善和计算能力的提高,分子模拟技术在烃分子在分子筛吸附的研究中发挥着越老越重要的作用。分子模拟技术相对于传统实验法具有适用体系广,工作量小的特点,有利于更为系统的研究烃分子在分子筛上吸附的性质,以及分子筛类型、分子筛改性对烃分子吸附的影响,从而为实际的催化、吸附分离应用中选择合适的分子筛和工艺条件提供支持。同时,利用分子模拟技术还能进一步认识烃分子在分子筛上的吸附机理,为分子筛改性提供技术思路。主要介绍了分子模拟技术研究烃分子在分子筛吸附的研究方法,并对各种方法的研究内容和成果进行了概述。With the improvement of molecular simulation theory and computing power, molecular simulation technology is playing an increasingly important role in the study of hydrocarbon molecules adsorption on zeolites. Compared with the traditional experimental methods, molecular simulation technology has the characteristics of wide application and small workload. Using molecular simulation technology, we can study the adsorption of hydrocarbon molecules on zeolites systematically and how the zeolites type or zeolites modification affect the adsorption, the study results can help us finding out appropriate zeolite and process conditions for catalysis or adsorption and separation process. At the same time, molecular simulation technology can help us understanding the adsorption mechanism, and provide technical ideas for zeolites modification. This paper mainly introduces the molecular simulation technology applying on hydrocarbon molecules adsorption on zeolites, and summarizes the research contents and results of various methods.

关 键 词：分子模拟 蒙特卡洛法 量子力学法 量子力学与分子力学组合法拟 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]