Molecular Dynamics Simulation of β-HMX Crystal Morphology Induced by Polymer Additives

Abstract

To simulate the crystal morphology of β-HMX crystallized in the presence of different polymer additives in the solution, a modified attachment energy model was used to simulate the crystal morphology of β-HMX recrystallized in PVA-DMSO solution when the mass fractions of PVA were 0.5%, 1%, 3%, 5%, and 10%, respectively. When the mass fraction of additive was 10%, the simulation results were in good agreement with the experiment. Molecular dynamics simulations were performed on the solution systems of different types of polymer additives to predict the morphology of β-HMX crystals. In addition, the effect of water on the crystal morphology of β-HMX was studied, and the effect of additive PVA on the solute and solvent diffusion ability during crystal crystallization was studied. The simulation results have certain reference significance in the crystallization process of β-HMX under additive conditions.