舒远杰, 霍冀川著.炸药学概论[M].北京: 化学工业出版社, 2011.SHU Yuan-jie, HUO Ji-chuan.Introduction to explosives[M].Beijing: Chemical Industry Press, 2011.
[2]
马卿, 舒远杰, 罗观, 等.TNT基熔铸炸药:增韧增弹的途径及作用[J].含能材料, 2012,20(5): 618-629.MA Qing, SHU Yuan-jie, LUO Guan, et al.Toughening and elasticizing route of TNT based melt cast explosives[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2012,20(5): 618-629.
[3]
李吉祯, 王炜, 刘芳莉, 等.稳定剂对ADN和NC初期相互作用的影响[J].火炸药学报, 2011,34(2): 61-64.LI Ji-zhen, WANG Yi, LIU Fang-li, et al.Influences of stabilizers on the nascent interaction between AND and NC[J].Chinese Journal of Explosives & Propellants, 2011,34(2): 61-64.
[4]
宋秀铎, 赵凤起, 王江宁, 等.BAMO-AMMO的热行为及其与含能组分的相容性[J].火炸药学报, 2008,31(3): 75-78.SONG Xiu-duo, ZHAO Feng-qi, WANG Jiang-ning, et al.Thermal behaviors of BAMO-AMMO and its compatibility with some energetic materials[J].Chinese Journal of Explosives & Propellants, 2008,31(3): 75-78.
[5]
李江存, 焦清介, 任慧, 等.不同键合剂与RDX表界面作用[J].含能材料, 2009,17(3): 274-277.LI Jiang-cun,JIAO Qing-jie, REN Hui, et al.Interfacial bonding between RDX and bonding agents[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2009,17(3): 274-277.
[6]
李玉斌, 李金山, 黄辉, 等.新型硼酸酯键合剂与HMX的键合作用[J].火炸药学报, 2010,33(4): 36-39.LI Yu-bin, LI Jin-shan, HUANG Hui, et al.Interaction between a novel borate ester bonding agent and HMX[J].Chinese Journal of Explosives & Propellants, 2010,33(4): 36-39.
[7]
Rohac M, Zeman S, Ruzicka A.Crystallography of 2,2′,4,4′,6,6′-hexanitro-1,1′-biphenyl and its relation to initiation reactivity[J].Chemistry of Materials,2008,20(9):3105-3109.
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.XU Guang-xian, LI Le-min.Quantum chemistry(basic principles and ab initio calculation method)[M].Beijing:Science Press,1984.
[10]
Hartree D R.Wave mechanics of an atom with a non-coulomb central field[J].Proc Camb Phil Soc,1928,24: 89-110; 426-437.
[11]
Fock V Z.The initial degrees of freedoms of the electron[J].Phys,1931,68: 522-534.
[12]
Moller C, Plesset M S.Note on an approximation treatment for many-electron systems[J].Phys Rev,1934,46: 618-622.
[13]
Lee C, Yang W, Parr R G.Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density[J].Phys Rev B,1988,37: 785-789.
[14]
Politzer P, Concha M C, Murray J S.Density functional study of dimers of dimethylnitramine[J].International Journal of Quantum Chemistry,2000,80(2):184-192.
[15]
LI Jin-shan, XIAO He-ming, DONG Hai-shan.Theoretical study on intermolecular interaction of epoxyethane dimer[J].Int J Quant Chem, 2000,78: 94-98.
[16]
LI Jin-shan, ZHAO Feng, JING Fu-qian.An ab initio study of intermolecular interactions of nitromethane dimer and nitromethane trimer[J].Journal of Computational Chemistry, 2003,24(3):345-352.
[17]
宋华杰, 肖鹤鸣, 董海山.TATB二聚体分子间作用力及其气相几何构型研究[J].化学学报, 2007,65(12):1101-1109.SONG Hua-jie, XIAO He-ming, DONG Hai-shan.Intermolecular forces and gas geometries of TATB dimers[J].Acta Chimica Sinica, 2007,65(12):1101-1109.
[18]
Chermahinia A N, Ghaedia A, Teimourib A, et al.Density functional theory study of intermolecular interactions of cyclic tetrazole dimers[J].Journal of Molecular Structure: THEOCHEM, 2008,867: 78-84.
[19]
陈天娜, 汤业朋, 宋华杰.氧化呋咱二聚体分子间相互作用的理论计算[J].含能材料, 2007,15(6): 641-645.CHEN Tian-na, TANG Ye-peng, SONG Hua-jie.Theoretical study on intermolecular interaction of furoxan dimers[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2007,15(6): 641-645.
[20]
陈天娜,汤业朋,肖鹤鸣.α-双环-HMX晶体中二聚作用的理论研究[J].化学学报, 2010,68(19): 1986-1990.CHEN Tian-na, TANG Ye-peng, XIAO He-min.A theoretical study on the dimerization of α-bicyclo-HMX[J].Acta Chimica Sinica, 2010,68(19): 1986-1990.
[21]
胡银, 马海霞, 张教强, 等.3,6-二氨基-1,2,4,5-四嗪二聚体分子间相互作用的理论研究[J].化学通报, 2010, (3):263-268.HU Yin, MA Hai-xia, ZHANG Jiao-qiang, et al.Theoretical study on intermolecular interactions of 3,6-diamino-1,2,4,5-tetrazine dimers[J].Chemistry Bulletin, 2010, (3): 263-268.
[22]
LI Hua-rong, SHU Yuan-jie.Theoretical insights into the nature of intermolecular interactions in TNT/CL-20 cocrystal and its properties[C]∥New Trends in Research of Energetic Materials, Czech Republic, 2013,742.
[23]
黄辉, 李金山.HMX与含硼化合物相互作用的理论计算[J].原子与分子物理学报, 2007,24(1): 106-110.HUANG Hui, LI Jin-shan.Theoretical calculation of interaction between HMX and B-containing compound[J].Journal of Atomic and Molecular Physics, 2007,24(1): 106-110.
[24]
林小雄,王明良,赵凤起,等.硝基甲烷与氨基及羟基化合物间的相互作用[J].火炸药学报, 2012,35(4): 1-4.LIN Xiao-xiong, WANG Ming-liang, ZHAO Feng-qi, et al.Interaction between nitromethane and amino,hydroxyl compounds[J].Chinese Journal of Explosives & Propellants, 2012,35(4): 1-4.
[25]
Venkatesan V, Polke B G, Sikder A K .Ab initio study on the intermolecular interactions between 1,1-diamino-2,2-dinitroethylene and acetylene: pull effect on complex formation[J].Computational and Theoretical Chemistry, 2012,995: 49-54.
[26]
居学海, 范晓微, 孙小巧, 等.三乙二醇二硝酸酯与高分子黏结剂在混合体系中的分子间相互作用[J].化学推进剂与高分子材料, 2007,5(5):44-47.JU Xue-hai, FAN Xiao-wei, SUN Xiao-qiao, et al.Intermolecular interaction between triethylene glycol dinitrate and polymer binders in the mixed systems[J].Chemical Propellants & Polymeric Materials, 2007,5(5):44-47.
[27]
孙小巧, 范晓薇, 居学海, 等.丁三醇三硝酸酯与高分子黏合剂的相互作用[J].火炸药学报, 2007,30(3): 1-4.SUN Xiao-qiao, FAN Xiao-wei, JU Xue-hai, et al.Interactions between BTTN and polymer binders[J].Chinese Journal of Explosives & Propellants, 2007,30(3): 1-4.
[28]
范晓薇, 居学海, 孙小巧, 等.硝化甘油与高分子黏合剂混合体系相互作用的理论研究[J].火炸药学报, 2009,32(3): 46-49.FAN Xiao-wei, JU Xue-hai, SUN Xiao-qiao, et al.Theoretical studies of interaction of complex system nitroglycerin-polymer binder[J].Chinese Journal of Explosives & Propellants, 2009,32(3): 46-49.
[29]
Cumming A S, Leiper G A, Robson E.Molecular modeling as a tool to aid the design of polymer bonded exploxives[C]∥24th International Annual Conference of ICT, Germany: Karlsruhe, 1993.
[30]
孙小巧.高能氧化剂与粘合剂的分子间相互作用[D].南京: 南京理工大学, 2007.SUN Xiao-qiao.Intermolecular interactions between energetic oxidizers and binders[D].Nanjing: Nanjing University of Science and Technology, 2007.
[31]
张艳丽, 姬广富, 龚自正.高聚物粘结剂与硅烷偶联剂分子间相互作用[J].南京理工大学学报(自然科学版), 2009,33(5): 682-686.ZHANG Yan-li, JI Guang-fu, GONG Zi-zeng.Intermolecular interactions of polymeric binders and silane coupling agents[J].Journal of Nanjing University of Science and Technology(Natural Science), 2009,33(5): 682-686.
[32]
符若文, 李谷, 冯开才.高分子物理[M].北京: 化学工业出版社, 2005.FU Ruo-wen, LI Gu, FENG Kai-cai.Physics of high polymers[M].Beijing: Chemical Industry Press, 2005.
[33]
李倩, 姚维尚, 谭惠民.叠氮粘合剂与硝酸酯溶度参数的分子动力学模拟[J].含能材料, 2007,15(4): 370-373.LI Qian, YAO Wei-shang, TAN Hui-min.Molecular dynamics simulation of solubility parameter of azide binders and nitrate ester[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2007,15(4): 370-373.
[34]
Abou-Rachid H, Lussier L S, Ringuette S, et al.On the correlation between miscibility and solubility properties of energetic plasticizers/polymer blends: modeling and simulation studies[J].Propellants, Explosives, Pyrotechnics, 2008,33(4): 301-310.
[35]
杨月诚, 焦东明, 强洪夫, 等.HTPB推进剂组分溶度参数的分子模拟研究[J].含能材料,2008,16(4):191-195.YANG Yue-cheng, JIAO Dong-ming, QIANG Hong-fu, et al.Molecular simulation of solubility parameter for HTPB solid propellants[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2008,16(4):191-195.
[36]
付一政, 刘亚青, 兰艳花.端羟基聚丁二烯/增塑剂共混物相容性的分子动力学模拟[J].物理化学学报, 2009,25 ( 7 ) : 1267-1272.FU Yi-zheng, LIU Ya-qing, LAN Yan-hua.Molecular dynamics simulation on compatibility of hydroxyl-terminated polybutadiene/plasticizer blends[J].Acta Phys Chim Sin, 2009,25 ( 7 ) : 1267-1272.
[37]
张腊莹, 衡淑云, 刘子如, 等.NC/NG与 ADN的相互作用[J].含能材料, 2009,17(1): 95-98.ZHANG La-ying, HENG Shu-yun, LIU Zi-ru, et al.Interaction of NG/NC with AND[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2009,17(1): 95-98.
[38]
张腊莹, 衡淑云, 刘子如, 等.PBT与高能氧化剂的相互作用的热分析法研究[J], 含能材料, 2009,17(6): 668-672.ZHANG La-ying, HENG Shu-yun, LIU Zi-ru, et al.Interactions of PBT with some high energy oxidizers by thermal analysis[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2009,17(6): 668-672.
[39]
王晓红, 衡淑云, 张皋, 等.DSC/TG-MS联用技术研究CL-20与NC-NG体系的相互作用[J].火炸药学报, 2007,30(4): 20-24.WANG Xiao-hong, HENG Shu-yun,ZHANG Gao, et al.Research on the interaction between CL-20 and NC-NG system via DSC/TG-MS[J].Chinese Journal of Explosives & Propellants, 2007,30(4): 20-24.
[40]
何少蓉, 张林军, 衡淑云, 等.量气法研究ADN与(NC+NG)的相互作用[J].含能材料, 2008,16(2): 225-228.HE Shao-rong,ZHANG Lin-jun,HENG Shu-yun, et al.Study on interaction of AND and (NC+NG) by gasometric method[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2008,16(2): 225-228.
[41]
何少蓉, 衡淑云, 张林军, 等.量气法研究三种黏合剂与CL-20混合体系的热行为[J].含能材料, 2010,18(1): 37-41.HE Shao-rong, HENG Shu-yun, ZHANG Lin-jun, et al.Thermal behaviors of CL-20 systems mixed with three binders by gasometric method[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2010,18(1): 37-41.
[42]
岳璞, 衡淑云, 韩芳, 等.三种方法研究ADN与几种粘合剂的相容性[J].含能材料, 2008,16(1): 66-69.YUE Pu, HENG Shu-yun, HAN Fang, et al.Compatibilities of AND with five kinds of binders[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2008,16(1): 66-69.
[43]
周文静, 马亚南, 王克勇, 等.NTO与黏结剂的界面作用[J].火炸药学报, 2010,33(4): 40-43.ZHOU Wen-jing, MA Ya-nan, WANG Ke-yong, et al.Interfacial interaction between NTO and bindings[J].Chinese Journal of Explosives & Propellants, 2010,33(4): 40-43.
[44]
倪冰, 覃光明, 冉秀伦.GAP/HTPB共混粘合剂体系的力学性能研究[J].含能材料, 2010,18(2): 167-173.NI Bing, QIN Guang-ming, RAN Xiu-lun.Mechanical properties of GAP/HTPB blend binders[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2010,18(2): 167-173.
[45]
潘碧峰, 罗运军, 谭惠民.CL-20与树形分子键合剂的粘附性能研究[J].含能材料, 2004,12(4): 199-202.PAN Bi-feng, LUO Yun-jun, TAN Hui-min.Study on interaction between CL-20 and dendritic bonding agent[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2004,12(4): 199-202.
[46]
潘碧峰, 罗运军, 谭惠民.树形分子键合剂包覆AP及其相互作用研究[J].含能材料, 2004,12(1):6-9.PAN Bi-feng, LUO Yun-jun, TAN Hui-min.Study on interaction between AP and dendritic bonding agent[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2004,12(1):6-9.
[47]
潘碧峰, 罗运军, 谭惠民.树形分子键合剂与HMX的相互作用[J].火炸药学报, 2004,27(3):25-28.PAN Bi-feng, LUO Yun-jun, TAN Hui-min.Interaction between HMX and dendritic bonding agent[J].Chinese Journal of Explosives & Propellants, 2004,27(3):25-28.
[48]
张斌, 罗运军, 谭惠民.多种键合剂与CL-20界面的相互作用机理[J].火炸药学报, 2005,28(3): 23-26.ZHANG Bin, LUO Yun-jun, TAN Hui-min.Interactional mechanism of interface between CL-20 and some bonding agents[J].Chinese Journal of Explosives & Propellants, 2005,28(3): 23-26.
[49]
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.XIAO He-min, JU Xue-hai.Intermolecular interactions in the energetic systems[M].Beijing:Science Press, 2004.
[50]
杨小震.软物质的计算机模拟与理论方法[M].北京: 化学工业出版社,2010.YANG Xiao-zhen.Computer simulation and theoretical methods for soft matters[M].Beijing: Chemical Industry Press,2010.
[51]
Clementi E,Corongiu G, 帅志刚, 等.从原子到大分子体系的计算机模拟-计算化学50年[J].化学进展,2011,23(9):1795-1830.Clementi E, Corongiu G, Shuai Zhi-gang, et al.With computers from atoms to macromolecular systems[J].Progress in Chemistry,2011,23(9): 1795-1830.
[52]
胡银, 邵颖慧, 胡荣祖, 等.BTATz二聚体分子间相互作用的理论计算[J].含能材料, 2012,20(3): 273-279.HU Yin, SHAO Ying-hui, HU Rong-zu, et al.Theoretical study on intermolecular interactions of BTATz dimers[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2012,20(3): 273-279.
[53]
Politzer P, MA Yu-guang.Noncovalent intermolecular energetics: RDX crystal[J].International Journal of Quantum Chemistry, 2004,100(5):733-739.
[54]
ZHANG Chao-yang, WANG Xiao-chuan, HUANG Hui.π-Stacked interactions in explosive crystals: buffers against external mechanical stimuli[J].J Am Chem Soc, 2008,130 (26): 8359-8365.
[55]
LI Jin-shan, XIAO He-ming, DONG Hai-shan.A study on the intermolecular interaction of energetic system-mixtures containing -CNO2 and -NH2 groups[J].Propellants, Explosives, Pyrotechnics, 2000,25(1): 26吭栳攰?攼晢晲放挊琊?漴昱?戠沯漠捒欬?揹濯炗漬氠礠涇敳爬猠?愮渮摂?灛水慝玳瓃椻捓椎穒敄牘玢孓?嵐??澒畜爨溄懆沦?濽昆??灊灝氮楫斸摯?傥漬氠礲洰攰爸?匳挱椨攵温挺攠??木??金????????????????????扮爭???嬬??嵈?婎?传啗?奮愭湹条???佥乴??塬椮湄?灮楳湩杴??婦?乮??兩楯湮条?砠畴慨湥?卲楹洠畯汦愠瑩楮潴湥?獭瑯畬摥祣?潬晡?琠桩敮?浥潲牡灣桴潩汯潮杳椠敯獦?潡智?攭湣敡牬杩數瑛椴捝?扲汥潮捥欠?捩潴灨漠汒祄浘敛牊獝?扃慨獩敮摥?潥渠?杯汵祲据楡摬礠汯?愠穅楸摰敬?灳潩汶祥浳攠爦嬠?嵲??潥畬牬湡慮汴?漬映′?瀰瀸氬椳攱搨‵倩漺氠礱洹攭爲″匮挼楢敲渾挊攊??有そㄠ???水????????げ??????扻牯???害??嵈?婘?佐嗴?妒慜渨构???佶乛??堮椫滽?炙椬渠朲?‰娹?丱??儴椩渺朠?砳甶愭渴??椮獚獈楁灎慇琠楗癥敮?灹慡牮琬椠捃汁敏?摄祵湡慮洭楬捩獮?猠瑈畏摕椠敓獵?潱湩?瑧栬攠?楴渠瑡敬爮晔慨捥敯?潥晴?楣湡捬漠浳灴慵瑤楩扥汳攠?????桴潥浲潭灯潬汥祣浵敬牡?戠汩敮湴摥獲?楣湴?瑯桮敳?灢牥整獷敥湥据攠?潺晡?湡慬湩潸牛漶摝獡孲?嵮?倠潡汮祤洠效牍???そ??????????????ち???????扥牲???孩??嵍?婴?佲啩?奬慳渨杈???佥乮??塃楡湩?灩楡湯朩??娲?丰??儱椷渨朴?砺甠愴渳??攴琴?愮氼?? ̄渊漊癛攴氳?渠慛湓澆挬愠朠旺?昬爠澯浓?琬栠敉?捂澸潯瀻斁狄愆瑔楎癔斌?獄敘氆晐?懸玒獜攨涄戆沺礔?潛晊?挮漖楦汦?爬漠搲?挱漱椬氶?琨爱椴戩氺漠挱欶′挷漭瀱漶氳礸洮敎牉獕?慘湩摡?渭慑湩潮灧愬爠瑚楈汁捎敇猠孊?嵡??慇捵牯漬洠潆汅敎捇甠汘慩牡?刭慊灵楮搬??潴洠浡畬渠椮捔慨瑥楯潲湥獴???ぬㄠ??????ど???????????扮牴?rmolecular interactions between the ingredients TNT and RDX of composition B[J].Acta Chim Sinica, 2011,69(14): 1627-1638.
[56]
陈玲, 李华荣, 熊鹰, 等.甲基硝基胍-硝酸肼低共熔物结构及分子间作用[J].含能材料, 2012,20(5): 560-564.CHEN Ling, LI Hua-rong, XIONG Ying, et al.Structure and molecular interaction of methyl-nitroguanidine and hydrazine nitrate eutectics[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2012,20(5):560-564.
[57]
黄锐,姚维尚,谭惠民.叠氮纤维素结构和溶度参数的分子模拟[J].含能材料, 2008,16(4): 446-449.HUANG Rui, YAO Wei-shang, TAN Hui-min.Molecular simulation on structure and solubility parameter of azidodeoxycellulose[J].Chinese Journal of Energetic Materials(Hanneng Cailiao), 2008,16(4): 446-449.
[58]
QIAN Wen.Simulation study on the miscibility of energetic binder poly(glycidyl nitrate) with several plasticizers[C]∥ Proceeding of the 6th International Conference of Molecular Simulations & Applied Informatics Technologies, Nanjing, 2012: 457-467.
[59]
ZHANG Yan-li, JI Guang-fu, ZHAO Feng, et al.Mesoscopic simulation of aggregate behaviour of fluoropolymers in the TATB-based PBX[J].Molecular Simulation, 2011,37(3): 237-242.
[60]
ZHANG Yan-li, JI Guang-fu, GONG Zi-zheng.New coupling mechanism of the silane coupling agents in the TATB-based PBX[J].Molecular Simulation, 2013,39(5): 423-427.
[61]
ZHOU Yang, LONG Xin-ping, ZENG Qing-xuan.Effect of the angular potential on the temperature control in dissipative particle dynamics simulations[J].Molecular Simulation, 2012,38(12): 961-969.
[62]
ZHOU Yang, LONG Xin-ping, ZENG Qing-xuan.Simulation studies of the interfaces of incompatible glycidyl azide polymerhydroxyl-terminated polybutadiene blends by dissipative particle dynamics.I.