摘要
对聚对苯二甲酸乙二醇酯(PET)的玻璃化转变温度进行了分子动力学模拟(MD).采用COMPASS力场和等温等压(NPT)系综来获得聚对苯二甲酸乙二醇酯在不同温度下的比体积、径向分布函数和形变等参数.在220-480 K范围内模拟体系的比体积、形变及相关径向分布函数随着温度的变化而变化,并且在玻璃化转变温度处出现拐点,最终确定了PET的玻璃化温度,模拟计算的结果与实验值接近.
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.
出处
《曲阜师范大学学报（自然科学版）》
CAS
2014年第1期74-77,112,共5页
Journal of Qufu Normal University(Natural Science)
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
polyethylene terephthalate
glass transition temperature
molecular dynamics simulation radial distribution function
