NEPE推进剂粘合剂性能的分子模拟研究

Molecular Simulation on Properties of NEPE Propellant Binders

为了验证分子模拟技术的有效性,运用美国Accelrys公司的分子模拟软件包Materials Studio中的Synthia、Blends模块,针对聚酯类、聚醚类、聚丁二烯类聚氨酯粘合剂,进行了空间位阻参数、杨氏模量、零切粘度及粘流活化能、表面能、Flory-Huggins相互作用参数的分子模拟研究。分子模拟数据与文献报道的实验结果基本吻合,可以为固体推进剂新型粘合剂的分子设计提供参考。

To prove the validity of molecular simulation technique, Synthia and Blends modules in Accelrys Materials Studio were used to simulate sterie hindrance parameter, Young＇s modulus, zero-shear viscosity and activation energy for viscous flow, surface energy, and Flory-Huggins interaction parameter of the nitrate esters for polyester,polyether and polybutadiene type polyurethane binder. The simulation data are consistent with the reported experimental results and can supply references for designing new propellant binder.