Investigation Of Physical Compatibility Of Related Components In Novel High Energy Solid Propellant By Molecular Simulation

The interaction between components in high energy solid propellant, i.e. compatibility,is an important indicator to evaluate its performance and storage stability. Physical compatibility of related components in high energy solid propellant was simulated by Accelrys Materials Studio. Simulation data are consistent with reported experimental and theoretical results. The simulation method was verified, thus it can supply theoretical support and technical guidance for developing new propellant. The main contents and results were as follows:(1) Interaction of binder-solid filler affected by energetic plasticizers and neutral polymeric bonding agents(NPBA). Simulation data of binding energy, radial distribution function profile and solubility parameter data are consistent with reported experimental results of mechanical properties. The method was verified and thus can be used for developing of neutral polymeric bonding agent in high energy solid propellant.(2) Diffusion of nitrate plasticizer molecules in different propellant liner. Simulation data of cohesive energy, solubility, surface tension, interface energy, contact angle and diffusion coefficient of nitrates and liners are consistent with theoretical trends and reported experimental results. The method was verified and thus can be used for studying of migration of nitrates in liners of high energy solid propellant.(3) Mesoscopic simulation of migration of nitrates in polyurethane. Mesoscopic simulation data of diffusion coefficient is at the same order to microscopic results reported in literature and experimental results. And effect of molecular weight of prepolymer,temperature and content of nitrates on diffusion coefficient is consistent with theoretical trends. The method was verified and thus can be used to investigate migration of nitrates in polyurethane at larger time and space scale.(4) Mesoscopic simulation of phase separation of NPBA in energetic plasticizer /prepolymer system. Simulation data of order parameter agrees well with reported experimental results of mechanical properties. And effect of molecular weight of NPBA,processing temperature and percent of NPBA in the mixture on phase segregation can be explained by related theory of polymer solution and indicate the mesoscopic simulation method can be used for verifying of NPBA molecular design in a straightforward way before its synthsis.