含能盐的密度和晶格能的预估
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摘要
采用CASTEP程序计算含能盐的密度,采用EUGEN程序计算晶格能。由离子的气相生成焓和晶格能计算固相生成焓。计算结果表明,密度误差小于0.1 g/cm3,固相生成焓误差大多小于50 kJ/mol。因此,该方法用于计算含能盐的固相生成焓是可行的。为满足高能固体推进剂和火炸药对新型含能盐的需求,设计了6种含能盐分子,运用上述计算方法估算了其固相生成焓和密度,为新型含能盐的合成提供了参考。
The density of the energetic salt was calculated by using CASTEP program, and its lattice energy was calculated by using EUGEN program. The solid phase enthalpy of formation was calculated from the vapor phase enthalpy of formation and lattice energy of the ion. The calculation results show that the density error is less than 0.1 g/cm3, and the most of errors of the solid phase enthalpy of formation are less than 50 kJ/mol. Therefore, said method is feasible for calculating the solid phase enthalpy of formation of the energetic salt. In order to meet the demands of novel energetic salts for high energy solid propellant and explosive, six kinds of energetic salt molecules were designed. Their solid phase enthalpies of formation and densities were estimated by using said method. A reference for synthesizing novel energetic salts is provided.
The density of the energetic salt was calculated by using CASTEP program, and its lattice energy was calculated by using EUGEN program. The solid phase enthalpy of formation was calculated from the vapor phase enthalpy of formation and lattice energy of the ion. The calculation results show that the density error is less than 0.1 g/cm3, and the most of errors of the solid phase enthalpy of formation are less than 50 kJ/mol. Therefore, said method is feasible for calculating the solid phase enthalpy of formation of the energetic salt. In order to meet the demands of novel energetic salts for high energy solid propellant and explosive, six kinds of energetic salt molecules were designed. Their solid phase enthalpies of formation and densities were estimated by using said method. A reference for synthesizing novel energetic salts is provided.
引文
[1]KESH AVA R ZMH,MOTAMED OSAR IAT IH,MOGHAYADNIA R,et al.A new computer code for assessment of energetic materials with crystal density,condensed phase enthalpy of formation,and activation energy of thermolysis[J].Propellants,Explosives,Pyrotechnics,2013,38(1):95-102.
[2]邱丽美,贡雪东,郑剑,等.由原子化反应法求算高能化合物的生成热[J].含能材料,2008,16(6):647-651.
[3]BULAT F A,TORO-LABBéA,BRINCK T,et al.Quantitative analysis of molecular surfaces:areas,volumes,electrostatic potentials and average local ionization energies[J].Journal of Molecular Modeling,2010,16(11):1 679-1 691.
[4]毕福强,樊学忠,许诚,等.升华焓的密度泛函理论研究[J].化学推进剂与高分子材料,2014,12(1):63-66.
[5]肖鹤鸣,许晓娟,邱玲.高能量密度材料的理论设计[M].北京:科学出版社,2008.
[6]POLITZER P,MARTINEZ J,MURRAY J S,et al.An electrostatic correction for improved crystal density predictions of energetic ionic compounds[J].Molecular Physics,2010,108(10):1 391-1 396.
[7]FRISCH M J,TRUCKS G W,SCHLEGEL H B.Gaussian09,Revision D.01[M].Wallingford CT,Gaussian Inc.,2009.
[8]LINSTROM P J,MALLARD W G.NIST Chemistry WebBook[M].National Institute of Standards and Technology,Gaithersburg MD,20899.
[9]IZGORODINA E I,BERNARD U L,DEAN P M,et al.The madelung constant of organic salts[J].Crystal Growth&Design,2009,9(11):4 834-4 839.
[10]BELSKY V K,ZORKII P M.Distribution of organic homomolecular crystals by chiral types and structural classes[J].Acta Crystallographica Section A,1977,3(6):1 004-1 006.
[11]MIGHELL A D,HIMES V L,RODGERS J R.Spacegroup frequencies for organic compounds[J].Acta Crystallographica Section A,1983,39(5):737-740.
[12]DEAN J A.兰氏化学手册[M].13版.尚久方,操时杰,辛无名,等译.北京:科学出版社,1991.
[13]ROBINSON R J,MCCRONE W C.Crystallographic data169.Hydrazine nitrate(l)[J].Analytical Chemistry,1958,30(5):1 014-1 015.
[14]张志刚,张同来,张建国,等.硝酸氨基胍的分子结构与晶体结构[J].含能材料,2001,9(3):142-144.
[15]敖国军,刘振华,张同来,等.三氨基胍系列含能化合物的研究进展[J].含能材料,2008,16(4):450-457.
[16]TEIPEL U.Energetic materials[M].Wiely,2005.
[17]MATYUSHIN Y N,KON'KOVA T S,TITOVA K V,et al.Enthalpies of formation of triaminoguanidinium chloride,nitrate,and perchlorate[J].Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1982,31(3):446-449.
[18]DENDAGE P S,SARWADE D B,ASTHANA S N,et al.Hydrazinium nitroformate(HNF)and HNF based propellants:A review[J].Journal of Energetic Materials,2001,19(1):41-78.
[19]?STMARK H,HELTE A,CARLSSON T.N-Guanylureadinitramide(FOX-12):A new extremely insensitive energetic material for explosives applications[C]//Proceedings of the 13th International Detonation Symposium,IDS 2006.Norfolk,VA,US:121-126.
[20]HISKEY M A,GOLDMAN N,STINE J R.High-nitrogen energetic materials derived from azotetrazolate[J].Journal of Energetic Materials,1998,16(2/3):119-127.
[21]JENKINS H D B,TUDELA D,GLASSER L.Lattice potential energy estimation for complex ionic salts from density measurements[J].Inorganic Chemistry,2002,41(9):2 364-2 367.
[22]JENKINS H D B,ROOBOTTOM H K,PASSMORE J,et al.Relationships among ionic lattice energies,molecular(formula unit)volumes,and thermochemical radii[J].Inorganic Chemistry,1999,38(16):3 609-3 620.
[23]GLASSER L,JENKINS H D B,KLAP?TKE T M.Is the volume-based thermodynamics(VBT)approach valid for the estimation of the lattice enthalpy of salts containing the 5,5'-(tetrazolate-1N-oxide)dianion[J].Zeitschrift für anorganische und allgemeine Chemie,2014,640(7):1 297-1 299.
[24]GLASSER L.Solid-state energetics and electrostatics:Madelung constants and Madelung energies[J].Inorganic Chemistry,2012,51(4):2 420-2 424.
[25]KON'KOVA T S,MATYUSHIN Y N,MIROSHNI-CHENKO E A,et al.Thermochemical properties of dinitramidic acid salts[J].Russian Chemical Bulletin,2009,58(10):2 020-2 027.
[26]VENKATACHALAM S,SANTHOSH G,NINAN K,et al.An overview on the synthetic routes and properties of ammonium dinitramide(ADN)and other dinitramide salts[J].Propellants,Explosives,Pyrotechnics,2004,29(3):178-187.
[27]MATYUSHIN Y N,KON'KOVA T S,TITOVA K V,et al.Enthalpy of formation of guanidinium nitrate,perchlorate,and chloride[J].Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1985,34(4):713-716.
[28]WINGBORG N,LATYPOV N V.Triaminoguanidine dinitramide,TAGDN:Synthesis and characterization[J].Propellants,Explosives,Pyrotechnics,2003,28(6):314-318.
[29]FISCHER N,FISCHER D,KLAP?TKE T M,et al.Pushing the limits of energetic materials-the synthesis and characterization of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate[J].Journal of Materials Chemistry,2012,22(38):20 418-20 422.
[2]邱丽美,贡雪东,郑剑,等.由原子化反应法求算高能化合物的生成热[J].含能材料,2008,16(6):647-651.
[3]BULAT F A,TORO-LABBéA,BRINCK T,et al.Quantitative analysis of molecular surfaces:areas,volumes,electrostatic potentials and average local ionization energies[J].Journal of Molecular Modeling,2010,16(11):1 679-1 691.
[4]毕福强,樊学忠,许诚,等.升华焓的密度泛函理论研究[J].化学推进剂与高分子材料,2014,12(1):63-66.
[5]肖鹤鸣,许晓娟,邱玲.高能量密度材料的理论设计[M].北京:科学出版社,2008.
[6]POLITZER P,MARTINEZ J,MURRAY J S,et al.An electrostatic correction for improved crystal density predictions of energetic ionic compounds[J].Molecular Physics,2010,108(10):1 391-1 396.
[7]FRISCH M J,TRUCKS G W,SCHLEGEL H B.Gaussian09,Revision D.01[M].Wallingford CT,Gaussian Inc.,2009.
[8]LINSTROM P J,MALLARD W G.NIST Chemistry WebBook[M].National Institute of Standards and Technology,Gaithersburg MD,20899.
[9]IZGORODINA E I,BERNARD U L,DEAN P M,et al.The madelung constant of organic salts[J].Crystal Growth&Design,2009,9(11):4 834-4 839.
[10]BELSKY V K,ZORKII P M.Distribution of organic homomolecular crystals by chiral types and structural classes[J].Acta Crystallographica Section A,1977,3(6):1 004-1 006.
[11]MIGHELL A D,HIMES V L,RODGERS J R.Spacegroup frequencies for organic compounds[J].Acta Crystallographica Section A,1983,39(5):737-740.
[12]DEAN J A.兰氏化学手册[M].13版.尚久方,操时杰,辛无名,等译.北京:科学出版社,1991.
[13]ROBINSON R J,MCCRONE W C.Crystallographic data169.Hydrazine nitrate(l)[J].Analytical Chemistry,1958,30(5):1 014-1 015.
[14]张志刚,张同来,张建国,等.硝酸氨基胍的分子结构与晶体结构[J].含能材料,2001,9(3):142-144.
[15]敖国军,刘振华,张同来,等.三氨基胍系列含能化合物的研究进展[J].含能材料,2008,16(4):450-457.
[16]TEIPEL U.Energetic materials[M].Wiely,2005.
[17]MATYUSHIN Y N,KON'KOVA T S,TITOVA K V,et al.Enthalpies of formation of triaminoguanidinium chloride,nitrate,and perchlorate[J].Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1982,31(3):446-449.
[18]DENDAGE P S,SARWADE D B,ASTHANA S N,et al.Hydrazinium nitroformate(HNF)and HNF based propellants:A review[J].Journal of Energetic Materials,2001,19(1):41-78.
[19]?STMARK H,HELTE A,CARLSSON T.N-Guanylureadinitramide(FOX-12):A new extremely insensitive energetic material for explosives applications[C]//Proceedings of the 13th International Detonation Symposium,IDS 2006.Norfolk,VA,US:121-126.
[20]HISKEY M A,GOLDMAN N,STINE J R.High-nitrogen energetic materials derived from azotetrazolate[J].Journal of Energetic Materials,1998,16(2/3):119-127.
[21]JENKINS H D B,TUDELA D,GLASSER L.Lattice potential energy estimation for complex ionic salts from density measurements[J].Inorganic Chemistry,2002,41(9):2 364-2 367.
[22]JENKINS H D B,ROOBOTTOM H K,PASSMORE J,et al.Relationships among ionic lattice energies,molecular(formula unit)volumes,and thermochemical radii[J].Inorganic Chemistry,1999,38(16):3 609-3 620.
[23]GLASSER L,JENKINS H D B,KLAP?TKE T M.Is the volume-based thermodynamics(VBT)approach valid for the estimation of the lattice enthalpy of salts containing the 5,5'-(tetrazolate-1N-oxide)dianion[J].Zeitschrift für anorganische und allgemeine Chemie,2014,640(7):1 297-1 299.
[24]GLASSER L.Solid-state energetics and electrostatics:Madelung constants and Madelung energies[J].Inorganic Chemistry,2012,51(4):2 420-2 424.
[25]KON'KOVA T S,MATYUSHIN Y N,MIROSHNI-CHENKO E A,et al.Thermochemical properties of dinitramidic acid salts[J].Russian Chemical Bulletin,2009,58(10):2 020-2 027.
[26]VENKATACHALAM S,SANTHOSH G,NINAN K,et al.An overview on the synthetic routes and properties of ammonium dinitramide(ADN)and other dinitramide salts[J].Propellants,Explosives,Pyrotechnics,2004,29(3):178-187.
[27]MATYUSHIN Y N,KON'KOVA T S,TITOVA K V,et al.Enthalpy of formation of guanidinium nitrate,perchlorate,and chloride[J].Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1985,34(4):713-716.
[28]WINGBORG N,LATYPOV N V.Triaminoguanidine dinitramide,TAGDN:Synthesis and characterization[J].Propellants,Explosives,Pyrotechnics,2003,28(6):314-318.
[29]FISCHER N,FISCHER D,KLAP?TKE T M,et al.Pushing the limits of energetic materials-the synthesis and characterization of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate[J].Journal of Materials Chemistry,2012,22(38):20 418-20 422.