全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...
含能材料  2008 

四氢双环戊二烯硝基衍生物的热力学性质与爆轰性能的理论研究

Keywords: 物理化学,四氢双环戊二烯(THDCPD),硝基衍生物,密度泛函理论,热力学性质,爆速,爆压

Full-Text   Cite this paper   Add to My Lib

Abstract:

在B3LYP/6-31G水平上对四氢双环戊二烯(THDCPD)的系列硝基衍生物进行了几何构型优化和振动频率计算,并采用统计热力学原理求得不同温度下的热容及焓。通过设计等键反应,获得了各衍生物的标准生成焓。用Monte-Carlo方法和自编程序,基于0.001e·bohr-3等电子密度面所包围的体积空间求得分子平均摩尔体积和理论密度。以理论计算得到的密度和标准生成焓为基础,用Kamlet-Jacobs方程估算标题物的爆速和爆压。计算结果表明,THDCPD硝基衍生物的总能量与硝基数目有很好的线性相关性,且桥式异构体衍生物的稳定性普遍高于挂式;预计其热解引发键始于C—N键,而不是骨架C—C键的均裂;其焓随温度升高急剧增大,而热容随温度上升其增幅则逐渐减小;随衍生物中硝基数目增多,其爆速和爆压等计算值迅速增大。

References

[1]  Segal C, Shyy W, Energetic fuels for combustion applications [J], Journal of Energy Resources Technology, 1996,118 : 180 - 183.
[2]  James S Chickos, Dorothea Hilleshelm, Gary Nichols, et al. The enthalpies of vaporization and sublimation of exoand endo-tetrahyd- rodicyclopentadienes at T = 298.15 K[J]. J Chem Thermodynamics, 2002,34 : 1647 - 1658,
[3]  Boyd R H,Sanval S N,Shary-Tehrany S,et al. The therraochemistry, thermodynamic functions, and molecular structures of some cyclic hydrocarbons[J]. J Phys Chem, 1971,75 : 1264 - 1271.
[4]  Moynihan C T, Schnaus U E, Sasabe H Czaplak, U. S. NTIS, AD Rep. (1977), AD-A048894 [R]. 34 pp. From Gov. Rep. Announce. Index ( U. S, ). 1978 : 106.
[5]  肖鹤鸣 陈兆旭.四唑化学的现代理论[M].北京:科学出版社,2000.
[6]  肖鹤鸣.高能化合物的结构和性质[M].北京:国防工业出版社,2004.
[7]  王桂香 肖鹤鸣 居学海 贡雪东.[J].化学学报,2007,65:517.
[8]  QIU Ling,XIAO He-ruing,GONG Xue-dong,et al. Theoretical studies on the structures, thermodynamic properties, detonation properties, and pyrolysis mechanisms of spiro nitramines[J]. J Phys Chem A,2006, 110 : 3797 - 3807.
[9]  ZHENG Wen-xu, WONG Ning-Bew,Ll Wai-Kee, et al. Tri-s-triazine and its nitrogen isoelectronic equivalents: An ab initio study[J]. J Phys Chem A,2004,108:11721 - 11727.
[10]  ZHENG Wen Xu, WONG Ning-Bew, Ge Zhou, et al. Theoretical study of tri-s-triazine and some of its derivatives [J]. New J Chem, 2004, 28 : 275 - 283.
[11]  梁晓琴 蒲雪梅 舒远杰 等.苯及其含氮等电子体化合物的结构和性质的理论研究[J].化学学报,2006,64:2057-2064.
[12]  Asta G, Lou M, Lulu H, et al. Proposed mechanism of 1,1-diamino- dinitroethylene decomposition: A density functional theory study[J]. J Phys Chem A, 1999,103 : 11045 - 11051.
[13]  XIAO He-ming, FAN Jian-fen,GU Zi-ming, et al. Theoretical study on pyrolysis and sensitivity of energetic compounds (3) nitro derivatives of aminohenzenes [J], Chem Phys, 1998,226 : 15 - 24.
[14]  张骥 肖鹤鸣.多异氰基立方烷生成热的理论研究[J].中国科学:B辑,2001,31(6):493-498.
[15]  迪安 J A 魏俊发 译.兰氏化学手册[G].北京:科学出版社,2003.
[16]  Hill T L. Introduction to Statistic Thermodynamics [M]. New York: Addision-Wesley Publishing Company, INC,1960.
[17]  Anthony P Scott,Leo Radom. Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Mφller-Plesset, quadratic configuration interaction,density functional theory, and semiempirical scale factors [J]. J Phys Chem,1996,100:16502 - 16513.
[18]  许晓娟 肖鹤鸣 居学海 等.多硝基金刚烷红外光谱和热力学性质的理论研究[J].含能材料,2005,13(2):74-78.
[19]  Kamlet M J,Jacobs S. Chemistry of detonations. I . A simple method for calculating detonations properties of explosives[J]. J Chem Phy J, 1968,48:23-35.
[20]  Frisch M J,Trucks G W,Schlegel H B,et al. Gaussian 03 (Revision C02) [CP]. Gaussian Inc. Pittsburgh Waningford CT,2004.
[21]  许晓娟 肖鹤鸣 居学海 贡雪东.1,3,5,7-四硝基金刚烷结构和性能的理论研究[J].化学学报,2005,63(1):27.
[22]  Z X Chen,J M Xiao,H M Xiao,et al. Studies on heats of formation for tetrazole derivatives with density functional theory B3LYP method[J]. J Phys Chem A, 1999,103 : 8062 - 8066.
[23]  许晓娟 邱玲 肖鹤呜.高能量密度材料分子设计[J].含能材料,2004,12(增刊):505-508.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133