Prediction of Miscibility of HTPB Curing System and Solvents by Molecular Dynamics Simulations

Abstract In order to study on HTPB curing system and solvent’s miscibility, molecular dynamic simulations were performed to analyse curing system’s miscibility with water, ethyl alcohol, methylbenzene, acetone and tetrahydrofuran from several aspects like solubility parameter, molecular configuration and density distribution. The result shows that the computed results of the solubility parameter have high consistency with experimental values and the maximum relative error is less than 3%. The solubility parameter differences of acetone, tetrahydrofuran and curing system are relatively small with a homogeneous distribution and a relatively high miscibility. Methylbenzene’s miscibility is general while the ethyl alcohol’s and water’s miscibility are relatively poor.