The prepolymer of HTPB with the most probable structure was built based on the maximum entropy principle. The full and partial mixing modes in the solidification of HTPB (nC＝9) and TDI were investigated. The radial distribution function of nitrogen-nitrogen atoms calculated by molecular dynamics simulation was used as the criterion for the homogeneity of the solidified product, and it is indicated that the product made by the partial mixing shows better homogeneity than that by the full mixing. The Young’s module of the HTPB (nC＝9)-TDI product was simulated by both molecular dynamics and static stretching methods. Its dependence on the mixing mode in the solidification reveals that the product made by the partial mixing mode gives simulation results comparable to experiments, no matter whether the simulation was performed by a molecular dynamics or a static stretching method. In short, the maximum entropy model was proved phenomenologically feasible in the molecular simulation of polymers.

Key words: elastic property, HTPB, maximum entropy model, solidified product