DNTF对NC塑化特性的分子动力学模拟及实验研究

Molecular Dynamics Simulation and Experimental Study of DNTF on Plasticizing Properties of NC

为研究DNTF对CMDB推进剂力学性能的作用机理,通过分子动力学模拟方法建立了NC纯物质和NC/DNTF共混物分子模型,研究了DNTF对NC塑化过程中微观结构的影响,采用拉伸试验研究了DNTF对CMDB推进剂力学性能的影响。结果表明,DNTF与NC分子形成氢键,使NC内分子的氢键减弱,NC分子的刚性降低;加入DNTF后,DNTF-CMDB推进剂的抗拉强度降低、延伸率增加;20℃时延伸率由8.69%增加到33.6%,50℃时延伸率由14.86%增加到45.6%。分子动力学模拟计算结果与拉伸试验结果一致。

To investigate the acting mechanism of 3,4-dinitrofurazanfuroxan （DNTF）on the mechanical properties of CMDB propellants,the molecular models of nitrocellulose （NC）pure substance and NC/ DNTF blends were established by molecular dynamics simulation method.The effects of DNTF on the microstructure of NC in plastici-zing process were studied.The effects of DNTF on the mechanical properties of CMDB propellants were explored using the tensile test.Results show that DNTF and NC molecules form hydrogen bonds,which make the inner-molecule hydrogen bonds for NC weaken and the rigidity of NC molecules reduce.After addition of DNTF in CMDB propellants,the elongation of the DNTF-CMDB propellant increases,while the tensile strength decreases.The elongation increases from 8.69% to 33.6% at 20℃ and increases from 14.86 to 45.6% at 50℃.The results of molecular dynamics simulation are in agreement with those of tensile test.