Thermodynamic and structural properties of polystyrene/C60 composites: A molecular dynamics study  

作　　者：Junsheng Yang Ziliang Zhu Duohui Huang Qilong Cao 杨俊升;朱子亮;黄多辉;曹启龙(Computational Physics Key Laboratory of Sichuan Province,Yibin University,Yibin 644000,China;Weifang University of Science and Technology,Shouguang 262700,China)

机构地区：[1]Computational Physics Key Laboratory of Sichuan Province,Yibin University,Yibin 644000,China [2]Weifang University of Science and Technology,Shouguang 262700,China

出　　处：《Chinese Physics B》2020年第2期224-230,共7页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11704329);the Scientific Research Fund of Sichuan Provincial Education Department of China(Grant No.15ZB293);the Pre-Research Project of Yibin University of China(Grant No.2019YY06);the Open Research Fund of Computational Physics Key Laboratory of Sichuan Province at Yibin University of China(Grant No.JSWL2014KF02).

摘　　要：To tailor properties of polymer composites are very important for their applications.Very small concentrations of nanoparticles can significantly alter their physical characteristics.In this work,molecular dynamics simulations are performed to study the thermodynamic and structural properties of polystyrene/C60(PS/C60)composites.The calculated densities,glass transition temperatures,and coefficient of thermal expansion of the bulk PS are in agreement with the experimental data available,implying that our calculations are reasonable.We find that the glass transition temperature Tg increases accordingly with an added concentration of C60 for PS/C60 composites.However,the self-diffusion coefficient D decreases with increase of addition of C60.For the volumetric coefficients of thermal expansion(CTE)of bulk PS and PS/C60 composites,it can be seen that the CTE increases with increasing content of C60 above Tg(rubbery region).However,the CTE decreases with increasing content of C60 below Tg(glassy region).To tailor properties of polymer composites are very important for their applications.Very small concentrations of nanoparticles can significantly alter their physical characteristics.In this work,molecular dynamics simulations are performed to study the thermodynamic and structural properties of polystyrene/C60(PS/C60) composites.The calculated densities,glass transition temperatures,and coefficient of thermal expansion of the bulk PS are in agreement with the experimental data available,implying that our calculations are reasonable.We find that the glass transition temperature Tg increases accordingly with an added concentration of C60 for PS/C60 composites.However,the self-diffusion coefficient D decreases with increase of addition of C60.For the volumetric coefficients of thermal expansion（CTE） of bulk PS and ps/C60 composites,it can be seen that the CTE increases with increasing content of C60 above Tg（rubbery region）.However,the CTE decreases with increasing content of C60 below Tg（glassy region）.

关 键 词：polystyrene/C60 COMPOSITES molecular dynamics glass transition DIFFUSION 

分 类 号：TB332[一般工业技术—材料科学与工程]