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个人信息Personal Information
教授
博士生导师
硕士生导师
任职 : 精细化工全国重点实验室主任，教育部智能材料化工前沿科学中心执行主任，大连理工大学膜科学与技术研究开发中心主任
性别：女
毕业院校：中国科学院大连化物所
学位：博士
所在单位：化工学院
学科：化学工程. 膜科学与技术. 生物医学工程
联系方式：hgaohong@dlut.edu.cn
电子邮箱：hgaohong@dlut.edu.cn
Modeling and Computer Simulation of Gas Solubility in Polysiloxane Material
点击次数：
论文类型：期刊论文
发表时间：2013-09-01
发表刊物：JOURNAL OF INTERNET TECHNOLOGY
收录刊物：SCIE、Scopus
卷号：14
期号：5
页面范围：777-786
ISSN号：1607-9264
关键字：Computer simulation; GCMC; Microstructure; Polymer
摘要：Computer simulation has been widely applied in many research fields owing to its superiority in revealing an insight understanding of the phenomena. In this work, molecular simulation method is adopted to model and investigate the gas solubility in polysiloxane materials, aiming to the polymer scientific field. The simulation results calculated by Material Studio 4.0 software show that the proper repeat unit numbers differed with various gas molecule sizes for obtaining accurate calculated solubility, and are correlated to the polarity and volume of branch substitute group. The gyration radii of the target gas molecules are proposed as probe radii instead of kinetic radius of N-2 to well reflect pore volume in different sizes. The gas solubility does not simply follow the increasing trend of pore volume but is affected by the pore size and distribution, and large branch substitute groups is not the certain assurance of high gas solubility for material design.