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

• 来源期刊: 中国物理B（英文版）
• 关键词: polystyrene/C60 composites molecular dynamics glass transition diffusion
• 年，卷（期）: 2020,（2）
• 页码范围: 250-257
• 页数: 8页
• 语种: 英文
• DOI: 10.1088/1674-1056/ab6312

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 per-formed 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 ex-perimental 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).