摘要
基于AMBER力场,采用周期性边界条件对聚乙烯模化物的热解过程进行了分子动力学模拟,模拟温度为300～1200K。模拟结果表明,当温度高于600K时,C-C键开始发生断裂,整个分子链发生解聚,形成各种大分子碎片,随着温度的进一步升高,大分子碎片进一步分解成小分子碎片。聚乙烯的热解是典型的无规裂解,运用自由基链反应理论分析了各种热解主要产物的形成机理。
Pyrolysis behaviour of polyethylene was simulated in periodic boundary conditions by molecular dy- namic method, based on AMBER force field from initial temperature 300 K to 1200 K. The simulation results show that,C C bonds begin to fracture when temperature arrives at 600 K, and the whole molecule depolymerizes and vari- ous kinds macromoleeule fragments are formed. With the increase of temperature, the macromoleeule fragments fur ther decompose to form micromolecule fragments. Polyethylene pyrolysis is typical of random cracking, and the possi ble formation mechanism of major pyrolysis products was analyzed using the free radical chain reaction theory.
基金
国家自然科学基金(51266002)
贵州省科学技术基金(黔科合J字[2012]2188)
贵州省"模式识别与智能系统"重点实验室建设项目(黔科合计[2009]4002)
关键词
聚乙烯
热解
分子动力学模拟
polyethylene, pyrolysis, molecular dynamic simulation
