曲阜师范大学学报（自然科学版）Issue(1)：74-77,112,5.DOI:10.3969/j.issn.1001-5337.2014.1.005
聚对苯二甲酸乙二醇酯的玻璃化转变行为的分子动力学模拟
predition the Glass Transition Temperature of PET by Molecular Dynamics Simulation
王玉花 1李平 1孙巧 2王卫华1
作者信息
- 1. 曲阜师范大学化学与化工学院，273165，山东省曲阜市
- 2. 昆士兰大学澳大利亚生物工程和纳米技术研究所，4072，澳大利亚昆士兰州
- 折叠
摘要
Abstract
The glass transition behavior of polyethylene terephthalate (PET)was studied through mo-lecular dynamics (MD)simulations with the range of temperatures from 220-480 K,and the glass transi-tion temperature of PET was predicted.The molecular mechanics force field used in this study was COM-PASS (condensed-phase optimized potentials for atomistic simulation studies)which had been validated for PET in some previous study.Under the COMPASS force field and in the NPT ensemble,the specific volumes,deformation and radial distribution function parameters of PET at different temperatures were calculated.The results show that the specific volume,deformation and radial distribution function parame-ters of PET changed regularly along with the change of temperature,and the transition began at the Tg point.The calculated Tg of PET was in good agreement with the experimental results.关键词
聚对苯二甲酸乙二醇酯/玻璃化转变温度/分子动力学模拟/径向分布函数Key words
polyethylene terephthalate/glass transition temperature/molecular dynamics simulation/radial distribution function分类
化学化工引用本文复制引用
王玉花,李平,孙巧,王卫华..聚对苯二甲酸乙二醇酯的玻璃化转变行为的分子动力学模拟[J].曲阜师范大学学报（自然科学版）,2014,(1):74-77,112,5.
