分子动力学模拟技术在有机蒙脱石研究中的应用  

Application of molecular dynamics simulation technology in the study of organo-montmorillonite

作　　者：王越婷 贾如月 刘栋梁 邱俊[2] 陈国伟 姜姗[1] WANG Yue-ting;JIA Ru-yue;LIU Dong-liang;QIU Jun;CHEN Guo-wei;JIANG Shan(College of Safety and Environmental Engineering,Shandong University of Science and Technology,Qingdao 266590,China;College of Chemical and Biological Engineering,Shandong University of Science and Technology,Qingdao 266590,China)

机构地区：[1]山东科技大学安全与环境工程学院,山东青岛266590 [2]山东科技大学化学与生物工程学院,山东青岛266590

出　　处：《应用化工》2021年第7期1916-1921,共6页Applied Chemical Industry

基　　金：国家自然科学基金项目(51774200)。

摘　　要：综述了现阶段分子动力学模拟技术在有机蒙脱石研究领域的进展情况,指出了现有研究中存在的问题并对其应用前景进行了展望。通过总结发现当前研究所存在的问题主要是建立的蒙脱石模型较为理想化,没有充分考虑外界环境因素以及蒙脱石类质同象取代位等晶体化学特征对有机蒙脱石层间结构和性能的影响,但随着模拟细节的逐步完善和计算机运算能力的提高,相信分子动力学模拟技术必然会更加广泛、更加深入地应用于有机蒙脱石的研究当中。The progress of molecular dynamics simulation technology in organo-montmorillonite research field is studied,the problems of the current research are pointed out and its application prospect is prospected.The problem of the existing research is that the model of montmorillonite established by molecular simulation software is too idealized,the influence of crystal chemical characteristics of montmorillonite such as isomorphism substitution sites and external factors on the interlayer structure and performance of organo-montmorillonite are not fully considered.With the improvement of simulation details and the computer operation speed,molecular dynamics simulation technology will be applied in the research of organo-montmorillonite more widely and more deeply.

关 键 词：分子动力学模拟技术 蒙脱石 有机改性 应用进展 

分 类 号：TQ03-39[化学工程] TQ013.2