NC/TMETN粘合体系的MD模拟
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摘要
为研究三羟甲基乙烷三硝酸酯(TMETN)替代硝化甘油(NG)对复合改性双基推进剂性能影响,设计了一系列不同质量比硝化棉(NC)/TMETN粘结体系,并使用分子动力学研究其作用效果,最终性能最佳体系与同质量比NC/NG体系对比,主要结论如下,NC和TMETN质量比为1∶0.667时,体系密度增加幅度最大、力学性能最好、回转半径最大且两者间氢键作用最强,表明该质量比下TMETN对NC增塑效果最佳,且优于同质量比NG,但该体系韧性最差并弱于NC/NG体系;各NC/TMETN体系引发键键长相差不大,表明TMETN质量分数对体系感度影响不大,需研究其他组分影响;质量比为1∶0.667时,NC/TMETN体系体膨胀系数均大于NC/NG体系,两体系的热膨胀能力均随温度升高而降低。
In order to study the effect TMETN as a replacement of NG with on composite modified double base( CMDB) propellants,a series NC/TMETN bond systems at various mass ratios have been designed,and their mutual interactions have been investigated by molecular dynamic( MD) simulations. NC/TMETN system of the best performance has been compared with NC/NG at the same mass ratio. It has been shown that when the mass ratio of NC and TMETN is 1 ∶ 0.667,the density,radius of gyration and mechanical properties of the corresponding system are the best,where the hydrogen-bond interaction between NC and TMETN is the strongest. It indicates that the plastification of TMETN is best at this mass ratio. Meantime,the plastification of TMETN is superior to that of NG when the mass ration is 1 ∶ 0. 667. However,the toughness is the lowest as the mass ratio of the NC/TMETN is 1 ∶ 0.667,which is weaker than that of NC/NG bond system. The bond lengths of trigger bonds are close to each other in all NC/TMETN systems,which show the mass ratio of TMETN has few effects on sensitivities of the systems,and the effect of the other components is essential. The volumetric expansion coefficient of NC/TMETN system is superior to that of NC/TMETN system when ratio mass is 1 ∶ 0.667,but their capability of thermal expansion gradually decreases as the temperature increases.
In order to study the effect TMETN as a replacement of NG with on composite modified double base( CMDB) propellants,a series NC/TMETN bond systems at various mass ratios have been designed,and their mutual interactions have been investigated by molecular dynamic( MD) simulations. NC/TMETN system of the best performance has been compared with NC/NG at the same mass ratio. It has been shown that when the mass ratio of NC and TMETN is 1 ∶ 0.667,the density,radius of gyration and mechanical properties of the corresponding system are the best,where the hydrogen-bond interaction between NC and TMETN is the strongest. It indicates that the plastification of TMETN is best at this mass ratio. Meantime,the plastification of TMETN is superior to that of NG when the mass ration is 1 ∶ 0. 667. However,the toughness is the lowest as the mass ratio of the NC/TMETN is 1 ∶ 0.667,which is weaker than that of NC/NG bond system. The bond lengths of trigger bonds are close to each other in all NC/TMETN systems,which show the mass ratio of TMETN has few effects on sensitivities of the systems,and the effect of the other components is essential. The volumetric expansion coefficient of NC/TMETN system is superior to that of NC/TMETN system when ratio mass is 1 ∶ 0.667,but their capability of thermal expansion gradually decreases as the temperature increases.
引文
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[3]顾健,周雷,吴京汉.钝感GAP微烟推进剂的能量性能计算[J].固体火箭技术,2012,35(1):88-92.GU Jian,ZHOU Lei,WU Jinghan.Energy characteristics calculation of insensitive and minimum smoke GAP solid propellant[J].Journal of Solid Rocket Technology,2012,35(1):88-92.
[4]张超,秦能,李宏岩,等.改性双基推进剂冲击波感度研究[J].火工品,2015(2):14-17.ZHANG Chao,QIN Neng,LI Hongyan,et al.Study on the shock wave sensitivity of modified double base solid propellants[J].Initiators&Pyrotechnics,2015(2):14-17.
[5]邵重斌,付小龙,吴淑新,等.辅助增塑剂对AP-CMDB推进剂力学性能的影响[J].化学推进剂与高分子材料,2010,8(6):50-51.SHAO Chongbin,FU Xiaolong,WU Shuxin,et al.Influence of assistant plasticizers on mechanical properties of AP-CMDBPropellants[J].Chemical Propellants&Polymeric Materials,2010,8(6):50-51.
[6]陈京,刘萌,何琦文,等.TMETN/NG混合增塑剂及NC共混体系的性能模拟[J].含能材料,2018,26(6):483-488.CHEN Jing,LIU Meng,HE Qiwen,et al.Simulation on the properties of TMETN/NG mixed-plasticizers/NC blend[J].Chinese Journal of Energetic Materials,2018,26(6):483-488.
[7]王可,舒远杰,刘宁,等.聚醚砜酮性能及其与ε-CL-20复合体系性能的MD模拟[J].火炸药学报,2017,40(4):38-49.WANG Ke,SHU Yuanjie,LIU Ning,et al.Molecular dynamics simulationsfor performance of PPESK and PPESK/ε-CL-20 mixed system[J].Chinese Journal of Explosives&Propellants,2017,40(4):38-49.
[8]陶俊,王晓峰,赵省向,等.ε-CL-20/含能粘结剂复合体系结合能及力学性能的模拟[J].含能材料,2016,23(4):315-322.TAO Jun,WANG Xiaofeng,ZHAO Shengxiang,et al.Simulation and calculation for binding energy and mechanical properties ofε-CL-20/energetic polymer binder mixed system[J].Chinese Journal of Energetic Materials,2016,23(4):315-322.
[9]Qiu L,Xiao H M,Zhu W H,et al.Abinitio and molecular dynamics studies of crystalline TNAD(trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin)[J].The Journal of Physical Chemistry B,2006,110(22):10651-10661.
[10]Acceryls Inc.Material Studio 5.5.[CP/CD].San Diego:Acceryls Inc,2010.
[11]夏露.高能材料结构和性能的分子动力学模拟[D].苏州:苏州大学,2008.XIA Lu.Molecular dynamics simulations of the structures and properties of highly energetic materials[D].Soochow:Soochow University,2008.
[12]Watt J P,Davies G F,O'Connell R J.The elastic properties of composite materials[J].Reviews of Geophysics,1976,14(4):541-563.
[13]Weiner J H.Statistical mechanics of elasticity[M].New York:John Wiley,1983.
[14]朱伟,刘冬梅,肖继军,等.多组分高能复合体系的感度判据、热膨胀和力学性能MD研究[J].含能材料,2014,22(5):582-587.ZHU Wei,LIU Dongmei,XIAO Jijun,et al.Molecular dynamics study on sensitivity criterion,thermal expansion and mechanical properties of muti-component high energy systems[J].Chinese Journal of Energetic Materials,2014,22(5):582-587.
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