HTPE/增塑剂共混体系相容性的分子动力学模拟

摘要

用分子动力学（ MD）方法模拟研究了粘结剂端羟基聚醚（ HTPE）与增塑剂邻苯二甲酸二丁酯（ DBP），癸二酸二辛酯（DOS）和邻苯二甲酸二乙酯（DEP）的相容性及 HTPE /增塑剂共混物的玻璃化转变温度（T g ）。结果表明，当共混体系中存在较强的分子间氢键作用时，通过分析结合能、径向分布函数和玻璃化转变温度，可综合评价 HTPE 与增塑剂的相容性。HTPE 与三种增塑剂相容性的优劣顺序为 HTPE /DBP＞HTPE /DOS＞HTPE /DEP；通过温度-比容关系得到了 HTPE，HTPE /DBP，HTPE /DOS 及 HTPE /DEP 四种体系的 Tg ，依次为190．26，176．30，168．82，178．33 K。%The compatibilities of hydroxyl-terminated polytrher( HTPE)with dibutyl phthalate( DBP),dioctyl sebacate( DOS), diethyl phthalate(DEP)and the glass transition temperatures of the HTPE-plasticizer mixed systems were studied by molecular dynamics simulation method. Results show that by analyzing the binding energy,radial distribution function and glass transition temperature,the compatibility of the mixed system with the plasticizer which contains intermolecular hydrogen bonds could be evaluated. The compatibility of HTPE with the plasticizer is in the order:HTPE /DBP>HTPE /DOS>HTPE /DEP. The glass transition temperatures of HTPE,HTPE /DBP,HTPE /DOS and HTPE /DEP obtained from the relationship of temperature and specific volume are 190. 26,176. 30,168. 82K and 178. 33 K,respectively.