Simulation Study on the Miscibility of Energetic Binder Poly(glycidyl nitrate) with several Plasticizers

摘要：

　　The thermodynamic miscibility of energetic binder poly(glycidyl nitrate) (PGN) with plasticizers was an unsolved problem.In this paper,the molecular structures and amorphous cells of PGN,several plasticizers including dioctyl adipate (DOA),dioctyl sebacate (DOS) and dibutyl phthalate (DBP),along with the PGN/plasticizer blends were constructed and optimized,the molecular dynamics simulations with COMPASS forcefield were carried out to get the equilibrium structures at normal temperature and pressure,then the solubility parameter,Flory-Huggins parameter and mixing energy were calculated and the intermolecular interaction and miscibility were discussed based on thermodynamics.All the simulations were carried out in Materials Studio 5.0.The results of the simulation and calculation show that the miscibility of PGN/DBP blend is better than that of PGN/DOA and PGN/DOS.

关键词： thermodynamics energetic binder miscibility molecular dynamics simulation

作者: Wen Qian

作者单位: Institute of Chemical Materials, China Academy of Engineering Physics(CAEP), Mianyang, Sichuan 621900, PR China

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 457-467

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）