高压电器2018，Vol.54Issue(5)：80-86,7.DOI:10.13296/j.1001-1609.hva.2018.05.013
分子数对交联环氧树脂体系特性影响的分子动力学模拟
Molecular Dynamics Simulation of the Influence of Molecular Number on the Properties of Cross-linked Epoxy Resin System
摘要
Abstract
Molecular simulation technology is widely applied in the research of polymer materials because it can re-veal the relationship between macro properties and micro structure of polymer materials. However, in molecular simulation, the influence of molecular numbers on the properties of cross-linked epoxy resin system is rarely involved. Reasonable selection of molecular number in the system has a certain effect on the reasonable and accurate construction of cross-linked molecular models, which will further affect the properties of epoxy resin system. From the perspective of molecular simulation, based on COMPASS molecular filed, cross-linked epoxy resin models with different molecular numbers (the number of DGEBA molecules are 24, 32, 40 and 48 respectively) were built using Materials Studio, which was used to analyze the effect of molecular number on the properities of the cross-linked epoxy resin system. Micro structural parameters, such as the energy, fraction free volume and the mean square displacement and mechanical properties including the bulk modulus, shear modulus, Young's modulus were calculated of cross-linked epoxy resin systems with different molecular numbers in the paper, comparing the changes energy, fraction free volume, MSD and modulus in different systems. The preliminary results indicate that with the increase of molecular numbers, the total energy of cross-linking system is basically unchanged and the total volume increase. When the DGEBA molecules are 40 in the cross-linked epoxy resin system, the bulk modulus and Young's modulus of the cross-linked system are the largest, and the shear modulus is slightly lower than that of the system containing 24 DGEBA molecules. The comprehensive mechanical properties are better than those of the other 3 systems.关键词
分子模拟技术/交联环氧树脂/微观结构/宏观性能Key words
molecular simulation technology/cross-linked epoxy resin/micro structure/macro properties引用本文复制引用
刘利珍,谢庆,梁少栋,赵云晓,陆路,黄正勇..分子数对交联环氧树脂体系特性影响的分子动力学模拟[J].高压电器,2018,54(5):80-86,7.基金项目
国家重点研发计划资助(2017YFB0903800) （2017YFB0903800）
中央高校基本科研业务费重大项目(2016ZZD07) （2016ZZD07）
国家电网公司总部科技项目.Project Supported by National Key R & D Program of China(2017YFB0903800),the Fundamental Research Funds for the Central Universities(2016ZZD07),Science and Technology Project of SGCC. （2017YFB0903800）
