HNIW基高聚物粘结炸药结构和性能的MD模拟研究
摘要
钝感传爆药作为钝感弹药研究的关键技术之一，深受国内外研究者的重视。传爆药对弹药系统的安全可靠性起着至关重要的作用和影响。从美国及其他军事强国批准使用的和大量研制的传爆药情况看，表明高能化是传爆药今后的主要趋势，采用的途径主要有：应用高能量密度的材料炸药，如HNIW、DNTF等以提高传爆药的能量水平；合成了聚叠氮聚合物用作传爆药中的活性粘结剂、增塑剂，以提高传爆药的性能；引入分子间混合新技术、纳米技术、分子固体技术等以降低药剂制备过程中因界面效应造成的能量损失。为了获得高能钝感传爆药的基本方法，就是选择高能密度材料作为主体炸药，选择吸附作用强、结合能大的包覆剂。
论文主要通过分子动力学（MD）模拟体系模拟和计算以高聚物粘结炸药(PBX)为主的多系列各类型高能复合材料的结构和性能。以HNIW基高聚物粘结PBX为例，通过“吸附包覆”型MD模拟，探讨高聚物粘结剂及其浓度以及温度对PBX的力学性能、结合能和爆炸性能的影响；比较了由不同粘结剂构成的PBX的平衡结构、结合能、力学性能和爆炸性能的差异，比较并选择性能优良、粘结效果好的粘结剂。对Estane5703、EVA7350M及F2314与ε-HNIW分子间相互作用进行探讨，对粘结剂进行优选。运用分子动力学软件中的DICOVER模块，以COMPASS力场，运用量子化学（QM）方法，结果表明，三种粘结剂与ε-HNIW结合能顺序为：ε-HNIW/ Estane5703>ε- HNIW/EVA7350M>ε- HNIW/ F2314，PBX体系内分子作用前后ε-HNIW分子结构未发生大的改变。
最后对传爆药ε-HNIW探讨了各种工艺条件对包覆效果的影响，采用水悬浮制备法制备了ε-HNIW基传爆药。结果表明，粘附功计算结果和DSC实验结果证实MD方法可优选结合能大，相容性好的粘结剂。
Insensitive booster as insensitive ammunition research is one of the key technologies, bydomestic and foreign researchers. Booster for ammunition reliability and security in systemplays a vital role and influence. From the United States and other military powers approvedfor use and a large number of booster explosive situation, show high energy is the future trendof booster, The main methods of Application of high energy density materials, explosives,such as HNIW, DNTF etc in order to improve the booster explosive energy levels; polyGlycidyl Azide Polymer used as a booster in the active bonding agent, plasticizer, in order toimprove the performance of booster; the introduction of molecular mixing among newtechnology, nanotechnology, molecular solid technology to reducing agent in the preparationprocess of the energy loss caused by the interface effect. In order to obtain the insensitive highexplosive medicine basic method, is to choose the high energy density materials as the mainexplosive, selective adsorption action strong, binding energy of the coating agent.This paper mainly through molecular dynamics ( MD ) simulation system simulation andcalculation to the polymer bonded explosive ( PBX ) of the series of various types ofcomposite material structure and properties. HNIW based polymer bonded PBX as anexample, through the" absorption coating" type MD simulation of polymer, binder and itsconcentration and temperature on the mechanical properties of PBX, the binding energy andexplosion performance; compare different binders by PBX balance structure, binding energy,mechanics and explosion properties of difference, compare and the choice of excellentperformance, good adhesive bonding effect. On Estane5703, EVA7350M and F2314and with HNIW molecular interaction are discussed, the binder is preferred. Using molecular dynamicssoftware DICOVER module, COMPASS force field, using quantum chemistry ( QM ) method,the results show that, three kinds of binder and E - HNIW binding to order: with HNIW /Estane5703 > HNIW / EVA7350M > e - E - HNIW / F2314, PBX system before and aftertreatment with HNIW molecular molecular structure did not produce big change.
At the end of the booster with HNIW explores a variety of process conditions on thecoating effect, using aqueous suspension preparation prepared with the HNIW base booster.The results show that, the work of adhesion of the calculation results and the experimentalresults confirm that MD DSC method can preferably in conjunction with big, goodcompatibility of the binder.
论文主要通过分子动力学（MD）模拟体系模拟和计算以高聚物粘结炸药(PBX)为主的多系列各类型高能复合材料的结构和性能。以HNIW基高聚物粘结PBX为例，通过“吸附包覆”型MD模拟，探讨高聚物粘结剂及其浓度以及温度对PBX的力学性能、结合能和爆炸性能的影响；比较了由不同粘结剂构成的PBX的平衡结构、结合能、力学性能和爆炸性能的差异，比较并选择性能优良、粘结效果好的粘结剂。对Estane5703、EVA7350M及F2314与ε-HNIW分子间相互作用进行探讨，对粘结剂进行优选。运用分子动力学软件中的DICOVER模块，以COMPASS力场，运用量子化学（QM）方法，结果表明，三种粘结剂与ε-HNIW结合能顺序为：ε-HNIW/ Estane5703>ε- HNIW/EVA7350M>ε- HNIW/ F2314，PBX体系内分子作用前后ε-HNIW分子结构未发生大的改变。
最后对传爆药ε-HNIW探讨了各种工艺条件对包覆效果的影响，采用水悬浮制备法制备了ε-HNIW基传爆药。结果表明，粘附功计算结果和DSC实验结果证实MD方法可优选结合能大，相容性好的粘结剂。
Insensitive booster as insensitive ammunition research is one of the key technologies, bydomestic and foreign researchers. Booster for ammunition reliability and security in systemplays a vital role and influence. From the United States and other military powers approvedfor use and a large number of booster explosive situation, show high energy is the future trendof booster, The main methods of Application of high energy density materials, explosives,such as HNIW, DNTF etc in order to improve the booster explosive energy levels; polyGlycidyl Azide Polymer used as a booster in the active bonding agent, plasticizer, in order toimprove the performance of booster; the introduction of molecular mixing among newtechnology, nanotechnology, molecular solid technology to reducing agent in the preparationprocess of the energy loss caused by the interface effect. In order to obtain the insensitive highexplosive medicine basic method, is to choose the high energy density materials as the mainexplosive, selective adsorption action strong, binding energy of the coating agent.This paper mainly through molecular dynamics ( MD ) simulation system simulation andcalculation to the polymer bonded explosive ( PBX ) of the series of various types ofcomposite material structure and properties. HNIW based polymer bonded PBX as anexample, through the" absorption coating" type MD simulation of polymer, binder and itsconcentration and temperature on the mechanical properties of PBX, the binding energy andexplosion performance; compare different binders by PBX balance structure, binding energy,mechanics and explosion properties of difference, compare and the choice of excellentperformance, good adhesive bonding effect. On Estane5703, EVA7350M and F2314and with HNIW molecular interaction are discussed, the binder is preferred. Using molecular dynamicssoftware DICOVER module, COMPASS force field, using quantum chemistry ( QM ) method,the results show that, three kinds of binder and E - HNIW binding to order: with HNIW /Estane5703 > HNIW / EVA7350M > e - E - HNIW / F2314, PBX system before and aftertreatment with HNIW molecular molecular structure did not produce big change.
At the end of the booster with HNIW explores a variety of process conditions on thecoating effect, using aqueous suspension preparation prepared with the HNIW base booster.The results show that, the work of adhesion of the calculation results and the experimentalresults confirm that MD DSC method can preferably in conjunction with big, goodcompatibility of the binder.
引文
[1] GoIfier M，Graindorge H，LongeviaIIe Y，et aI. New energetic moIecuIesand theirappIications in energetic materiaI［sA］. Proceedings of 29thInternationaI Conference ofICT［C］，KarIsruhe，l998. V3 - l ~ 3 - l8.
[2] PavaI Vavra. Procedure for seIection of moIecuIar structures of expIosiveshavingperformance［A］. Proceedings of 30th InternationaIConference of ICT［C］，KarIsruhe，l999. P49 - l ~ 49 - 4.
[3] Bircher H R，Mader P，Mathiece J. Properties of CL-20 based highexpIosives［A］.Proceedings of 29th InternationaI Conference of ICT［C］，KarIsruhe，l998. P 94 - l ~94 - l4.
[4] Braithwaite P C，Hatch R L，Lee K，et aI. DeveIopment of highperformance CL-20expIosives formuIation［A］. Proceeding of 29thInternationaI Conference of ICT［C］，KarIsruhe，l998. V4 - l ~ 4 - 7.
[5]陈鲁英，杨培进，张林军，等. CL-20炸药性能研究［J］.火炸药学报，2003，26（3）：65 - 67
[6] Mark J Mezger，Stevev M NicoIich，DonaId A Jr Geiss，et aI. Performanceand hazardcharacterization of CL-20 of formuIations［A］.Proceeding of 29th InternationaIConference of ICT［C］，KarIsruhe，l999.V4 - l ~ 4 - l4.
[7] Simpson R L，Urtiew P A，omeIIas D L，et aI. CL-20 performanceexceeds that of HMXand its sensitivity is moderate［J］. Propellants，Explosiues and Pyrotechnics，l997，22：249 - 255.
[8]翟頔,王晶禹;浅析MD模拟方法理论山西[J].机械管理开发2012-02-15
[9]徐容，田野，刘春. TATB对CL-20的钝感研究［A］. 2002年火炸药技术及钝感弹药学术研讨会论文集［C］，珠海，2002. ll.
[10]欧育湘,孟征,刘进全.高能量密度化合物CL-20应用研究进展[ J] .化工进展,2007, 26( 12) : 1690-1694.
[11] Tran T D, Pagoria P F, Hoffman D M, et al. Characteization of LLM-105 as anIHEbooster material[ C ] , Proceedings of 33th Inter natio nal AnnualCo nfer ence ofICT. Ka rlsruhe: ICT , 2002.
[12] Jai P A. Some high energ y mat erials and their formulations fo r specializedapplications [ J ] . Pr opellants,Explosiv es, Pyr ot echnics, 2005, 30 ( 5) :316-328.
[13] Donald A, Geiss J. Additio nal char acter izatio n of hig hper formance CL-20formulatio ns [ C] , Proceedings of 30t hI nter natio nal Annual Confer ence of ICT.Karlsruhe:ICT , 1999: 167-180.
[14]王培勇,王晶禹,郑成阳,等.超细ε-HNIW的制备工艺[ J] .火炸药学报, 2008,31( 1) : 38-41.
[15]廖肃然,罗运军,杨寅,等.用支化水性聚氨酯包覆HNIW的研究[ J] .火炸药学报, 2006, 29( 5) : 22-24.
[16]陈健;王晶禹;王保国;黄浩;水悬浮法制备-εHNIW基传爆药的工艺研究[J].火炸药学报2009:04-15.
[17]金韶华，于昭兴，刘进全，等.六硝基六氮杂异伍兹烷的机械撞击感度［J］.火炸药学报，2004，27（2）：l7 - l9.
[18]陈华雄,陈树森,金韶华,等.六硝基六氮杂异伍兹烷转晶中的分子动力学模拟[J] .火炸药学报, 2007, 30( 5) : 1-4.
[19]国防科学技术工业委员会. GJB-772A,炸药试验方法火炸药相容性试验差热分和差示扫描量热法[ S] .北京:国防科工委军标出版社, 1997.
[20]胡庆贤.塑料粘结炸药的感度测试方法及钝感机理的讨论[ J] .火炸药学报, 2002,25( 1) : 57-58.
[21] Xiao Heming，Li Jinshan and Dong Haishan，A quantum-chemical study of PBX：intermolecular interactions of TATB with CH2F2and with linear fluorine-containingpolymers[J]. Phys.Org.Chem.2001，14：644-649.
[22] XU Xiaojuan，XIA0 Jijun，HUANG Hui，et，a1．Molecular dynamics simuIationsfor structure and performance ofcI-20 based PBX [J]．science in China，B：Chem，2007(37)6：556—563．
[23]欧育湘，刘进全．高能量密度化合物[M]．北京：国防工业出版社，2005．
[24] Simpson R L，Urtiev P A，0rnelIas D L，et a1，cI 20performance exceeds that of HMXand its sensitivity is moderate[J]．Propellant，Explosives。Pyrotechnics，1997．22(5)：249—255．
[25] Samson S，Ushadevi R，Girish M．et．a1．Studies on animproved plastic bondedexplosive(PBX)for shaped charges [J]．Propellants，Explosives，Pyrotechnics，2009，34：145—150．
[26]潘碧峰，罗云军，谭惠民.CL-20与树形分子键合剂的粘附性研究[J].含能材料14(3):171-173.
[27]徐容，田野，刘春.TATB对CL-20降感研究[J].含能材料，2003，11(4):219-221.
[28]廖肃然，罗云军，孙杰，等.水性聚氨酯的合成及其对CL-20的包覆[J].含能材料，2004，12(3):147-150.
[29]杨小震．分子模拟与高分子材料．北京：科学出版社．2002
[30]胡应杰，黄玉成，肖继军，肖鹤鸣．TATB／氟聚物PBX沿不同晶面力学性能的分子动力学模拟．中国科学B辑：化学，2005，5(3)：194．～199
[31] MaX F’Xiao J J，HuangH，JuXH，Li J S，XiaoHM．Simulativecalculation onmechanical propeny,binding energy and detonationproperty of TATB/fluorine—polymer PBX．Chin J Chem,2006. 24：473-477
[32] Sun H，Rigby D．Polysiloxanes：Ab initio force and structural．conformational andthermophysical properties．SpectroekimicaAeta A，1997，153：1301-1323
[33] Sun H．Ren P．Fried J R．The COMPASS force field：Parameterizationand validationf or phosphazenes．Comput Theor Polym Sci，1998.8：229- 246
[34]赵信歧，施倪承．ε-六硝基六氮杂异伍兹烷的晶体结构．科学通报，1995。40：2158-2160
[35] Kamiet M J．Jacobs S J．Chemistry of detonations．I．A simplemethod for calculatingdetonation properties of CHNO explosives．J Chem Phys．1968.48：23-35
[36] Wu X．Simple method for calculating detonation parameters of explosives．J EnergMater,1985，3(4)：263- 277
[37]君明．陈天云．炸药爆炸理论．南京：江苏科技出版社，1995．64- 65
[38]文忠,田双河,赵鹏骥,徐志磊,田安民.六硝基六氮杂异伍兹烷分子构型的理论研究[J]含能材料1999，09：15-18
[39] Nielsen A T．Nissan P A．Polyniu-opolyaza caged explosives．Part 5．Naval WeaponCenter Technical Publication．1986．6692
[40] Simpson R L，Urtuew P A，Omellas D L．CL一20 performance excPM．ds that ofHMX and its sensitivity is moderate．Propell ExplosPyrotech．1997．22：249-一255
[41]金韶华，吴秀梅，王伟，等.高分子包覆ε-HNIW方法对样品机械撞击感度的影响[J].安全与环境学报，2005，5(5)：6-8.
[42]肖鹤鸣，居学海，高能体系中的分子间相互作用[M].北京：科学出版社。2004.
[43]耿俊峰，劳允亮.对高分子塑性耐热炸药的界面化学研究[J].北京理工大雪学报，1991，11：87-93.
[44]戴李宗，潘容华.高聚物在混合炸药中的应用[J].材料导报，1993，2：60-64.
[45]刘云飞，杨荣杰.聚丙烯酸乙酯包覆的研究[J].北京理工大学学报，1998，18(3)：370-374.
[46]欧育湘，孟征，刘进全.高能量密度化合物CL-20应用研究进展[J]化工进展，2007,12：22-25
[47]姚维尚，戴健吾，谭惠民.以偶联技术提高固体推进剂力学性能的研究[J].兵工学报（火化工分册），1994，2：11-15.
[48] Sun H.,Ren P.mFried J.IL The COMPASS Force Field: Parameterization andValidation for Phosphazenes．Comput．Theor.Polym.Sci. 1998.8：229-246.
[49] Sun H.Compass:An ab initio force-field optimized for condense-phaseapplications-overview with details on alkanes and benzene compounds.J.Phys.Chem.B,1998.102 :7338-7364.
[50]李金山，肖鹤鸣，董海山.TATB与二氟甲烷以及聚偏氟乙烯的分子间相互作用[J].化学学报，2001，59：653-658.
[51]马秀芳，赵峰，肖继军．姬广富，朱伟，肖鹤鸣．HMX基多组分PBX结构和性能的模拟研究．爆炸与冲击，2007，27(2)：109-115
[52]唐敖庆，杨忠志，李前树.量子化学[M].北京：科学出版社，1982.
[53]徐光宪，黎乐民.量子化学（基本原理和从头计算法）[M].北京：科学出版社，1984.
[54]江元生.结构化学[M].北京：高等教育出版社，1997.
[55]马秀芳，肖继军，殷开梁，等.TATA/聚三氟氯乙烯复合材料力学性能的MD模拟[J].化学物理学报，2005，18：55-58.
[56]肖继军，谷成刚，方国勇，等.TATB基PBX结合能和力学性能的理论研究[J].化学学报，2005，63：439-444.
[57] Xue-Hai Jll'Ya-Lin Lu,Xiu-Fang Ma，He-Ming Xiao．Computational Study OnPotassium Picrate Crystal．Propellants,Explosives,Pyrotechnics,in press.
[58] LU Ya-Lin，GONG Xue-Dong，JU Xuehai，MA Xiufang，XIAO Heming．TheoreticalStudies Oil Imermolecular Interactions of 4-amino-5·ntro-1，2，3-triazoleDimers．Chinese Journal Structural Chemistry～2006，25，in press.
[59] Lee,C.;Yang,.W; Parr，R.G. Development of the chll-salvetti correlation-energyformular into a functional of the electron density. Phys.Rev.B，1983，37：785-789.
[60] PoPleJA等著，江元生译.分子轨道近似方法理论[M].北京：科学出版社，1978.
[61]陈凯先，蒋华良，秘汝运.计算机辅助药物设计-原理、方法及应用[M].上海：上海科学技术出版社，2000.
[62]仇缀百.药物设计学[M].北京：高等教育出版社，1999.
[63]肖继军.环杂硝胺高能化合物和相关混合体的结构-性能研究.博士学位论文[R].南京理工大学，2003.
[64] Sun H,Rigby D.Polysiloxanes: Ab initio force and structural, conformational andthermophysical properties, Spectrochimica Acta A, 1997,153：1301-1323.
[65]吴文辉，王传印，欧育湘.笼形含能化合物HNIW的结构与性能研究[J].火炸药学报，2000，1：28-33.
[66]赵信歧，施倪承.ε-HNIW的晶体结构[J].科学通报，1995，40：2158-2160.
[67]陈华雄，陈树森，金韶华，等.六硝基六氮杂异伍兹烷转晶中的分子动力学模拟[J].火炸药学报，2007，30(5)：1-4.
[68] Elaine M. Walker, Kebin J. Roberts. A molecular Dynamics Study of Solvent andImpurity Interaction on the Crystal Habit Surfaces of E-Caprolactam.Langmuir 1998,14,5620-5630.
[69]仲维卓，华素坤.晶体生长形态学[M].北京：科学出版社，1999.
[70] R.F.P.Grimberfen,M.F.Reedijk,H.Meekes,and P.Bennema. Growth Behavior of CrystalFace Containing Symmetry-Related Connected Nets:A Case Study of Naphthalene andAnthracene.Journal of Physical Chemistry B,1998,120:2646-2653.
[71] Liam A. Hurley and Alan G. Jones.Molecular Packing, Morphological Modeling, andimage Analysis of Cyanazine Crystals Precipitated from Aqueous EthanolSolutions.Crystal Growth &Design,2004,4,711-715.
[72] K.J.Roberts,E,M. Walker and S.J.Maginn. The Effect of Solvent in the Determinationof Morphology: a Study of e-Caprolactam. Molecular Crystals and Liquid Crystas,1996, 279:233-240.
[73] Li Jinshan, Xiao Heming. Dong Haishan. A Study on the Intermolecular Interractionof Energetic System-Mixtures Containning CNO2and NH2Griyos[J]. Propellants.Explosives, Pyritechnics, 2000,25: 26-30.
[74] J.L, Vermillion and R.C.Dubberly,Plastic Bonded RDX: Its Preparation by the SlurryMethod[R]. Holston Defense Corporation, Kingsport, 1953, Report No.20-T-6.
[75]张航. HMX及HMX基高聚物粘结炸药性能的模拟研究[R].南京理工大学硕士论文，2006，18.
[76]蒋庆哲，徐强，宋昭峥.降凝剂EVA的结构表征[J].烟台师范学院学报（自然科学版），2005，21(4)：279-283.
[77]许晓娟，肖继军，黄辉，等.ε-CL-20基PBX结构和性能的分子动力学模拟-HEDM理论配方设计初探[J].中国科协，2007，37(6): 556-563.
[78] Ma Xiufang,Xiao Jijun,Huang Hui,Ju Xuehai,Li Jinshan,Xiao Heming.SimulativeCalculation On Mechanical Property,Binding Energy and Detonation Property ofTATBF/Fluorine-polymer PBX．Chinese Journal of Chemistry,2006，24，473-477.
[79] W.R.Kilgore and J.J.DiMaggio,Plastic Bonded RDX: Its Preparation by the SlurryMethod[R]. Holston Defense Corporation, Kingsport, 1955, Report No.20-T-2.
[80] Kenneth E Lee, et al. Method For making high performance exeplosive formulationscontaining CL-20.US, 6,217,799 B1[P], 2001-4-17.
[81] Bircher HR, Maer P. Mathieu J. Properties of CL-20 Based High Explosives[A],In:Proceeding of 29thInternational Conference of ICT, Karlsruhe, 1998: 94-112.
[82]李圣英，蒋承伟.高聚物粘结炸药中的界面作用[A].西安百安近化化学研究所论文集[C].1989.
[83]顾锡人，等.表面化学[M]，北京：科学出版社，1994.
[84]蒋承伟，马建功，李圣英.高能炸药表面能研究[J],兵工学报，1987，(1)：7-8.
[85]张树海.传爆药制造工艺研究[D].华北工学院，1996.
[86]王建龙，欧育湘，陈博仁.六硝基六氮杂异伍兹烷多晶型物的远红外及激光拉曼光谱[J].含能材料，2003，11(3)：144-155.
[87]楚士晋.炸药热分析[M].北京：科学出版社，1994，48-50.
[2] PavaI Vavra. Procedure for seIection of moIecuIar structures of expIosiveshavingperformance［A］. Proceedings of 30th InternationaIConference of ICT［C］，KarIsruhe，l999. P49 - l ~ 49 - 4.
[3] Bircher H R，Mader P，Mathiece J. Properties of CL-20 based highexpIosives［A］.Proceedings of 29th InternationaI Conference of ICT［C］，KarIsruhe，l998. P 94 - l ~94 - l4.
[4] Braithwaite P C，Hatch R L，Lee K，et aI. DeveIopment of highperformance CL-20expIosives formuIation［A］. Proceeding of 29thInternationaI Conference of ICT［C］，KarIsruhe，l998. V4 - l ~ 4 - 7.
[5]陈鲁英，杨培进，张林军，等. CL-20炸药性能研究［J］.火炸药学报，2003，26（3）：65 - 67
[6] Mark J Mezger，Stevev M NicoIich，DonaId A Jr Geiss，et aI. Performanceand hazardcharacterization of CL-20 of formuIations［A］.Proceeding of 29th InternationaIConference of ICT［C］，KarIsruhe，l999.V4 - l ~ 4 - l4.
[7] Simpson R L，Urtiew P A，omeIIas D L，et aI. CL-20 performanceexceeds that of HMXand its sensitivity is moderate［J］. Propellants，Explosiues and Pyrotechnics，l997，22：249 - 255.
[8]翟頔,王晶禹;浅析MD模拟方法理论山西[J].机械管理开发2012-02-15
[9]徐容，田野，刘春. TATB对CL-20的钝感研究［A］. 2002年火炸药技术及钝感弹药学术研讨会论文集［C］，珠海，2002. ll.
[10]欧育湘,孟征,刘进全.高能量密度化合物CL-20应用研究进展[ J] .化工进展,2007, 26( 12) : 1690-1694.
[11] Tran T D, Pagoria P F, Hoffman D M, et al. Characteization of LLM-105 as anIHEbooster material[ C ] , Proceedings of 33th Inter natio nal AnnualCo nfer ence ofICT. Ka rlsruhe: ICT , 2002.
[12] Jai P A. Some high energ y mat erials and their formulations fo r specializedapplications [ J ] . Pr opellants,Explosiv es, Pyr ot echnics, 2005, 30 ( 5) :316-328.
[13] Donald A, Geiss J. Additio nal char acter izatio n of hig hper formance CL-20formulatio ns [ C] , Proceedings of 30t hI nter natio nal Annual Confer ence of ICT.Karlsruhe:ICT , 1999: 167-180.
[14]王培勇,王晶禹,郑成阳,等.超细ε-HNIW的制备工艺[ J] .火炸药学报, 2008,31( 1) : 38-41.
[15]廖肃然,罗运军,杨寅,等.用支化水性聚氨酯包覆HNIW的研究[ J] .火炸药学报, 2006, 29( 5) : 22-24.
[16]陈健;王晶禹;王保国;黄浩;水悬浮法制备-εHNIW基传爆药的工艺研究[J].火炸药学报2009:04-15.
[17]金韶华，于昭兴，刘进全，等.六硝基六氮杂异伍兹烷的机械撞击感度［J］.火炸药学报，2004，27（2）：l7 - l9.
[18]陈华雄,陈树森,金韶华,等.六硝基六氮杂异伍兹烷转晶中的分子动力学模拟[J] .火炸药学报, 2007, 30( 5) : 1-4.
[19]国防科学技术工业委员会. GJB-772A,炸药试验方法火炸药相容性试验差热分和差示扫描量热法[ S] .北京:国防科工委军标出版社, 1997.
[20]胡庆贤.塑料粘结炸药的感度测试方法及钝感机理的讨论[ J] .火炸药学报, 2002,25( 1) : 57-58.
[21] Xiao Heming，Li Jinshan and Dong Haishan，A quantum-chemical study of PBX：intermolecular interactions of TATB with CH2F2and with linear fluorine-containingpolymers[J]. Phys.Org.Chem.2001，14：644-649.
[22] XU Xiaojuan，XIA0 Jijun，HUANG Hui，et，a1．Molecular dynamics simuIationsfor structure and performance ofcI-20 based PBX [J]．science in China，B：Chem，2007(37)6：556—563．
[23]欧育湘，刘进全．高能量密度化合物[M]．北京：国防工业出版社，2005．
[24] Simpson R L，Urtiev P A，0rnelIas D L，et a1，cI 20performance exceeds that of HMXand its sensitivity is moderate[J]．Propellant，Explosives。Pyrotechnics，1997．22(5)：249—255．
[25] Samson S，Ushadevi R，Girish M．et．a1．Studies on animproved plastic bondedexplosive(PBX)for shaped charges [J]．Propellants，Explosives，Pyrotechnics，2009，34：145—150．
[26]潘碧峰，罗云军，谭惠民.CL-20与树形分子键合剂的粘附性研究[J].含能材料14(3):171-173.
[27]徐容，田野，刘春.TATB对CL-20降感研究[J].含能材料，2003，11(4):219-221.
[28]廖肃然，罗云军，孙杰，等.水性聚氨酯的合成及其对CL-20的包覆[J].含能材料，2004，12(3):147-150.
[29]杨小震．分子模拟与高分子材料．北京：科学出版社．2002
[30]胡应杰，黄玉成，肖继军，肖鹤鸣．TATB／氟聚物PBX沿不同晶面力学性能的分子动力学模拟．中国科学B辑：化学，2005，5(3)：194．～199
[31] MaX F’Xiao J J，HuangH，JuXH，Li J S，XiaoHM．Simulativecalculation onmechanical propeny,binding energy and detonationproperty of TATB/fluorine—polymer PBX．Chin J Chem,2006. 24：473-477
[32] Sun H，Rigby D．Polysiloxanes：Ab initio force and structural．conformational andthermophysical properties．SpectroekimicaAeta A，1997，153：1301-1323
[33] Sun H．Ren P．Fried J R．The COMPASS force field：Parameterizationand validationf or phosphazenes．Comput Theor Polym Sci，1998.8：229- 246
[34]赵信歧，施倪承．ε-六硝基六氮杂异伍兹烷的晶体结构．科学通报，1995。40：2158-2160
[35] Kamiet M J．Jacobs S J．Chemistry of detonations．I．A simplemethod for calculatingdetonation properties of CHNO explosives．J Chem Phys．1968.48：23-35
[36] Wu X．Simple method for calculating detonation parameters of explosives．J EnergMater,1985，3(4)：263- 277
[37]君明．陈天云．炸药爆炸理论．南京：江苏科技出版社，1995．64- 65
[38]文忠,田双河,赵鹏骥,徐志磊,田安民.六硝基六氮杂异伍兹烷分子构型的理论研究[J]含能材料1999，09：15-18
[39] Nielsen A T．Nissan P A．Polyniu-opolyaza caged explosives．Part 5．Naval WeaponCenter Technical Publication．1986．6692
[40] Simpson R L，Urtuew P A，Omellas D L．CL一20 performance excPM．ds that ofHMX and its sensitivity is moderate．Propell ExplosPyrotech．1997．22：249-一255
[41]金韶华，吴秀梅，王伟，等.高分子包覆ε-HNIW方法对样品机械撞击感度的影响[J].安全与环境学报，2005，5(5)：6-8.
[42]肖鹤鸣，居学海，高能体系中的分子间相互作用[M].北京：科学出版社。2004.
[43]耿俊峰，劳允亮.对高分子塑性耐热炸药的界面化学研究[J].北京理工大雪学报，1991，11：87-93.
[44]戴李宗，潘容华.高聚物在混合炸药中的应用[J].材料导报，1993，2：60-64.
[45]刘云飞，杨荣杰.聚丙烯酸乙酯包覆的研究[J].北京理工大学学报，1998，18(3)：370-374.
[46]欧育湘，孟征，刘进全.高能量密度化合物CL-20应用研究进展[J]化工进展，2007,12：22-25
[47]姚维尚，戴健吾，谭惠民.以偶联技术提高固体推进剂力学性能的研究[J].兵工学报（火化工分册），1994，2：11-15.
[48] Sun H.,Ren P.mFried J.IL The COMPASS Force Field: Parameterization andValidation for Phosphazenes．Comput．Theor.Polym.Sci. 1998.8：229-246.
[49] Sun H.Compass:An ab initio force-field optimized for condense-phaseapplications-overview with details on alkanes and benzene compounds.J.Phys.Chem.B,1998.102 :7338-7364.
[50]李金山，肖鹤鸣，董海山.TATB与二氟甲烷以及聚偏氟乙烯的分子间相互作用[J].化学学报，2001，59：653-658.
[51]马秀芳，赵峰，肖继军．姬广富，朱伟，肖鹤鸣．HMX基多组分PBX结构和性能的模拟研究．爆炸与冲击，2007，27(2)：109-115
[52]唐敖庆，杨忠志，李前树.量子化学[M].北京：科学出版社，1982.
[53]徐光宪，黎乐民.量子化学（基本原理和从头计算法）[M].北京：科学出版社，1984.
[54]江元生.结构化学[M].北京：高等教育出版社，1997.
[55]马秀芳，肖继军，殷开梁，等.TATA/聚三氟氯乙烯复合材料力学性能的MD模拟[J].化学物理学报，2005，18：55-58.
[56]肖继军，谷成刚，方国勇，等.TATB基PBX结合能和力学性能的理论研究[J].化学学报，2005，63：439-444.
[57] Xue-Hai Jll'Ya-Lin Lu,Xiu-Fang Ma，He-Ming Xiao．Computational Study OnPotassium Picrate Crystal．Propellants,Explosives,Pyrotechnics,in press.
[58] LU Ya-Lin，GONG Xue-Dong，JU Xuehai，MA Xiufang，XIAO Heming．TheoreticalStudies Oil Imermolecular Interactions of 4-amino-5·ntro-1，2，3-triazoleDimers．Chinese Journal Structural Chemistry～2006，25，in press.
[59] Lee,C.;Yang,.W; Parr，R.G. Development of the chll-salvetti correlation-energyformular into a functional of the electron density. Phys.Rev.B，1983，37：785-789.
[60] PoPleJA等著，江元生译.分子轨道近似方法理论[M].北京：科学出版社，1978.
[61]陈凯先，蒋华良，秘汝运.计算机辅助药物设计-原理、方法及应用[M].上海：上海科学技术出版社，2000.
[62]仇缀百.药物设计学[M].北京：高等教育出版社，1999.
[63]肖继军.环杂硝胺高能化合物和相关混合体的结构-性能研究.博士学位论文[R].南京理工大学，2003.
[64] Sun H,Rigby D.Polysiloxanes: Ab initio force and structural, conformational andthermophysical properties, Spectrochimica Acta A, 1997,153：1301-1323.
[65]吴文辉，王传印，欧育湘.笼形含能化合物HNIW的结构与性能研究[J].火炸药学报，2000，1：28-33.
[66]赵信歧，施倪承.ε-HNIW的晶体结构[J].科学通报，1995，40：2158-2160.
[67]陈华雄，陈树森，金韶华，等.六硝基六氮杂异伍兹烷转晶中的分子动力学模拟[J].火炸药学报，2007，30(5)：1-4.
[68] Elaine M. Walker, Kebin J. Roberts. A molecular Dynamics Study of Solvent andImpurity Interaction on the Crystal Habit Surfaces of E-Caprolactam.Langmuir 1998,14,5620-5630.
[69]仲维卓，华素坤.晶体生长形态学[M].北京：科学出版社，1999.
[70] R.F.P.Grimberfen,M.F.Reedijk,H.Meekes,and P.Bennema. Growth Behavior of CrystalFace Containing Symmetry-Related Connected Nets:A Case Study of Naphthalene andAnthracene.Journal of Physical Chemistry B,1998,120:2646-2653.
[71] Liam A. Hurley and Alan G. Jones.Molecular Packing, Morphological Modeling, andimage Analysis of Cyanazine Crystals Precipitated from Aqueous EthanolSolutions.Crystal Growth &Design,2004,4,711-715.
[72] K.J.Roberts,E,M. Walker and S.J.Maginn. The Effect of Solvent in the Determinationof Morphology: a Study of e-Caprolactam. Molecular Crystals and Liquid Crystas,1996, 279:233-240.
[73] Li Jinshan, Xiao Heming. Dong Haishan. A Study on the Intermolecular Interractionof Energetic System-Mixtures Containning CNO2and NH2Griyos[J]. Propellants.Explosives, Pyritechnics, 2000,25: 26-30.
[74] J.L, Vermillion and R.C.Dubberly,Plastic Bonded RDX: Its Preparation by the SlurryMethod[R]. Holston Defense Corporation, Kingsport, 1953, Report No.20-T-6.
[75]张航. HMX及HMX基高聚物粘结炸药性能的模拟研究[R].南京理工大学硕士论文，2006，18.
[76]蒋庆哲，徐强，宋昭峥.降凝剂EVA的结构表征[J].烟台师范学院学报（自然科学版），2005，21(4)：279-283.
[77]许晓娟，肖继军，黄辉，等.ε-CL-20基PBX结构和性能的分子动力学模拟-HEDM理论配方设计初探[J].中国科协，2007，37(6): 556-563.
[78] Ma Xiufang,Xiao Jijun,Huang Hui,Ju Xuehai,Li Jinshan,Xiao Heming.SimulativeCalculation On Mechanical Property,Binding Energy and Detonation Property ofTATBF/Fluorine-polymer PBX．Chinese Journal of Chemistry,2006，24，473-477.
[79] W.R.Kilgore and J.J.DiMaggio,Plastic Bonded RDX: Its Preparation by the SlurryMethod[R]. Holston Defense Corporation, Kingsport, 1955, Report No.20-T-2.
[80] Kenneth E Lee, et al. Method For making high performance exeplosive formulationscontaining CL-20.US, 6,217,799 B1[P], 2001-4-17.
[81] Bircher HR, Maer P. Mathieu J. Properties of CL-20 Based High Explosives[A],In:Proceeding of 29thInternational Conference of ICT, Karlsruhe, 1998: 94-112.
[82]李圣英，蒋承伟.高聚物粘结炸药中的界面作用[A].西安百安近化化学研究所论文集[C].1989.
[83]顾锡人，等.表面化学[M]，北京：科学出版社，1994.
[84]蒋承伟，马建功，李圣英.高能炸药表面能研究[J],兵工学报，1987，(1)：7-8.
[85]张树海.传爆药制造工艺研究[D].华北工学院，1996.
[86]王建龙，欧育湘，陈博仁.六硝基六氮杂异伍兹烷多晶型物的远红外及激光拉曼光谱[J].含能材料，2003，11(3)：144-155.
[87]楚士晋.炸药热分析[M].北京：科学出版社，1994，48-50.