摘要
针对季戊四醇材料在储存和使用方面存在的优势,本文以季戊四醇为研究对象,采用Materials Studio软件,通过分子动力学模拟手段,对季戊四醇进行建模和结构优化,研究了不同温度对季戊四醇分子结构和导热率的影响,分析了分子键长键角随温度变化的趋势。研究结果表明,温度对C—C键长影响最大,对C—O—H键角影响最大,固-固相变发生时,C—O键长和O—C—H键角发生急剧变化,说明温度对季戊四醇分子部分键长键角的变化具有一定影响,特别是固-固相变温度附近变化幅度更加明显;当温度在430~480K时,季戊四醇导热率在0.67W/(m·K)左右,说明导热率在模拟温度范围内,随温度升高而增大,固-固相变对导热率的变化影响不大。该研究对季戊四醇作为储能材料在实际应用中具有参考意义。
In view of the advantages of pentaerythritol materials in storage and use, this paper uses pentaerythritol as the research object, and uses the Materials Studio software to model and optimize the pentaerythritol by molecular dynamics simulation. The effects of different temperatures on the molecular structure and thermal conductivity of pentaerythritol are studied. The change trend of molecular bond length bond angle with temperature is analyzed. The results show that temperature has the greatest influence on the bond length of C-C bond and the bond angle of C-O-H. When solid-solid phase transition occurs, the C-O bond length and O-C-H bond angle change dramatically, which indicates that temperature has certain influence on some bond length and bond angles of pentaerythritol molecules, and the changes are more obvious to those around the temperature of solid-solid phase transition. When the temperature is about 430~480 K, the thermal conductivity of pentaerythritol is around 0.67 W/(m·k), which shows that the thermal conductivity increases with the temperature in simulated range, and the solid-solid phase change has little impact on thermal conductivity. The research, as energy storage materials, has reference significance for pentoerythritol in the practical application.
作者
宫薛菲
杨启容
姚尔人
李灿
GONG Xuefei;YANG Qirong;YAO Erren;LI Can(School of Electromechanic Engineering, Qingdao University, Qingdao, 266071)
出处
《青岛大学学报（工程技术版）》
CAS
2019年第2期107-111,共5页
Journal of Qingdao University(Engineering & Technology Edition)
关键词
季戊四醇
分子动力学模拟
键长
键角
导热率
pentaerythritol
molecular dynamics simulation
bond length
bond angle
thermal conductivity
