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采用最大熵模型,构建了HTPB预聚物的最可几结构.考察了HTPB(nC=9)与TDI全混合以及半混合的两种固化建模方式.分子动力学模拟得到的HTPB(nC=9)-TDI固化网络的N—N径向分布函数显示半混模式比全混模式的结构更均匀.采用分子动力学动态模拟与静态拉伸方法对HTPB(nC=9)-TDI固化网络进行弹性力学性质的模拟计算.比较了半混和全混模式对拉伸模量计算的影响,表明半混模式得到的固化网络能得到合理的模拟结果.初步表明最大熵模型在研究HTPB固化问题上静态或动态模拟结果都具有唯象可行性.
The most probable structure of HTPB prepolymer was constructed by using the maximum entropy model.The two solidification modes of HTPB (nC = 9) mixed with TDI and half-mixed were investigated.The molecular dynamics simulations of HTPB (nC = N-N radial distribution function of TDI solidification network shows that the structure of HMPB (nC = 9) -TDI solidification network is more uniform than that of the all-mixed mode by dynamic simulation and static stretching method of molecular dynamics The results show that the curing network obtained by the half-mixed model can get a reasonable simulation result.It is shown that the maximum entropy model is very useful in studying the static state of HTPB curing Or dynamic simulation results have the phenomenal feasibility.