杜仲胶/天然胶/低密度聚乙烯共混相容性的MD模拟  

MD Simulation Study on the Compatibility of TPI/NR/LDPE Blends

作　　者：张慧军[1] 岳红[1] 庄昌清[1] 刘倩[1] 

机构地区：[1]西北工业大学理学院应用化学系,陕西西安710129

出　　处：《塑料》2011年第2期122-124,53,共4页Plastics

摘　　要：为预测杜仲胶/天然胶/低密度聚乙烯共混的相容性,采用MD模拟方法在COMPASS力场下,对杜仲胶/天然胶/低密度聚乙烯共混物的溶度参数等进行模拟计算。通过比较溶度参数差值(Δδ)的大小及分子间径向分布函数,可以预测杜仲胶/天然胶/低密度聚乙烯共混物属于相容体系,与TEM实验结果一致。径向分布函数分析同时揭示了杜仲胶/天然胶/低密度聚乙烯共混物组分之间的相互作用本质。In order to predict the compatibility of TPI/NR/LDPE blends, solubility parameters of TPI, NR and LDPE were calculated by MD simulations under the COMPASS force field. It was possible to predict that blends compatibility of TPI/NR/ LDPE was a miscible system by comparing the solubility parameter value （A~） and pair correlation function. The predictions agreed well with results of TEM. The pair correlation function revealed the nature of the interaction among TPI, NR and LDPE blends. Therefore,the method was a useful tool to provide information on miscibility and other properties of a given TPI/NR/ LDPE blend.

关 键 词：杜仲胶 天然胶 低密度聚乙烯 相容性 分子动力学模拟 径向分布函数 

分 类 号：TQ325.12[化学工程—合成树脂塑料工业] TP391.72[自动化与计算机技术—计算机应用技术]