HTPB固体推进剂增塑剂选取分子模拟研究  

Research of selecting plasticizer for HTPB solid propellant by molecular dynamics simulation

作　　者：焦东明[1] 杨月诚[1] 强洪夫[1] 武文明[1] 

机构地区：[1]西安第二炮兵工程学院,陕西西安710025

出　　处：《化学研究与应用》2009年第6期805-809,共5页Chemical Research and Application

基　　金：国防973-61338资助项目

摘　　要：固体推进剂中增塑剂要求同粘合剂体系相容性良好,并提高体系的低温性能。本文采用分子动力学(MD)方法,首先计算了端羟基聚丁二烯(HTPB)粘合剂及增塑剂癸二酸二辛酯(DOS)、己二酸二辛酯(DOA)、壬酸异癸酯(TOA)、邻苯二甲酸二丁酯(DBP)和邻苯二甲酸二辛酯(DOP)的溶度参数,以此从相容性角度选取推进剂增塑剂;计算数值基本吻合实验值,表明常用的增塑剂从相容性都能满足要求。其次模拟获取了HTPB及HTPB/增塑剂混合体系的比体积-温度关系得到了体系的玻璃化转变温度(Tg),揭示增塑剂对HTPB体系低温性能的影响。结果显示:(1)HTPB的Tg模拟值为202K,基本吻合实验值196K。(2)HTPB/DOS混合体系中,当增塑剂DOS的质量含量从12%、22%、29%到36%(摩尔含量分别为50%、66%、75%和90%)增加时,体系的Tg线性降低;TOA和DOP增塑的粘合剂体系(摩尔含量为75%)Tg也降低,而增塑剂DOA和DBP对体系的Tg影响不大。因此,基于相容性及提高粘合剂低温性能考虑,DOS、DOA和DOP作为HTPB的增塑剂优于TOA和DBP。By means of full atomistic molecular dynamics simulation, the solubility parameters for Hydroxyl terminated polybutadiene （HTPB） and plasticizers of dicapryl sebacate （ DOS）, dicapryl sebacate （ DOA）, pelargonic acid isodecyl ester （ TOA）, dibutyl phthalate （DBP） and dioctyl phthalate （DOP） have been calculated and the results are in agreement with the literature values. According to the theory of solubility parameter, the miscibility of HTPB and the selected plasticizers is well. Furthermore,in order to reveal the blend properties, the volume-temperature curves of pure HTPB and HTPB/plasticizer blends with varying plasticizer （DOS） content are simulated to obtain the glass transition temperature （Tg）. The simulated Tg of pure HTPB is about 202K,which is compared well with the experimental result 196K. A linear dependence of the glass transition temperature on the plasticizer （DOS） content ranging from pure HTPB to a plasticizer molar proportion of 90% is found; likewise for other HTPB/plasticizer （TOA and DOP） blends （ 1：3 blends in term of repeated units） ,results indicate that blends have lower Tg compared with pure HTPB ; while the effect of DOA and DBP on Tg is little. Based on miscibility and low temperature performance, it should be pointed out that DOS,TOA and DOP are better additives for HTPB than DOA and DBP.

关 键 词：分子动力学 HTPB 增塑剂 溶解度参数 玻璃化转变温度 

分 类 号：O643.1[理学—物理化学]