分子筛数值模拟的研究进展

硅酸盐通报 ›› 2018, Vol. 37 ›› Issue (4): 1249-1254.

分子筛数值模拟的研究进展

陈彦广;张继;韩洪晶;王海英;艾立玲;宋华

东北石油大学化学化工学院,大庆 163318;黑龙江省石油与天然气重点实验室,大庆 163318

出版日期:2018-04-15 发布日期:2021-01-18
基金资助:
国家自然科学基金面上项目(51674089)%黑龙江省新世纪优秀人才支持计划(1254-NCET-004)%黑龙江省博士后科研启动项目(LHB-Q16037)

Research Progress on Numerical Simulation of Zeolite

CHEN Yan-guang;ZHANG Ji;HAN Hong-jing;WANG Hai-ying;AI Li-ling;SONG Hua

Online:2018-04-15 Published:2021-01-18

摘要/Abstract

摘要： 随着数值模拟方法的不断完善和发展,利用数值模拟计算分子筛各种物化性能逐渐成为研究的热点.数值模拟方法可从原子或分子尺度上揭示分子筛各种性质及其反应机理,为分子筛的应用提供理论数据.对分子筛数值模拟方法:密度泛函理论方法、分子动力学方法、蒙特卡洛法和组合方法进行了概括总结,对比了这几种方法优缺点,为各种方法的选择应用提供了参考.

关键词: 分子筛;数值模拟;密度泛函理论;分子动力学;蒙特卡洛

Abstract: With the constant improvement and development of numerical simulation methods,the physical and chemical properties of zeolite investigated by numerical simulation were becoming hot topics.On atomic or molecular level, the numerical simulation methods were used to reveal the properties and reaction mechanism of zeolite and provide theoretical data for the application of zeolite.The numerical simulation methods of zeolite: such as density functional theory method, molecular dynamics method, Monte Carlo method and the combined method were summarized and the advantages and disadvantages of these methods were obtained, it provided a theoretical reference for the selection and application of various methods.

Key words: zeolite;numerical simulation;density functional theory;molecular dynamics;Monte Carlo

中图分类号:

TQ21
O64

陈彦广;张继;韩洪晶;王海英;艾立玲;宋华. 分子筛数值模拟的研究进展[J]. 硅酸盐通报, 2018, 37(4): 1249-1254.

CHEN Yan-guang;ZHANG Ji;HAN Hong-jing;WANG Hai-ying;AI Li-ling;SONG Hua. Research Progress on Numerical Simulation of Zeolite[J]. BULLETIN OF THE CHINESE CERAMIC SOCIETY, 2018, 37(4): 1249-1254.