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http://dx.doi.org/10.5012/jkcs.2016.60.1.9

Theoretical Study on the High Energetic Properties of HMX/LLM-116 Cocrystals  

Kim, Sung-Hyun (Department of Chemistry, HanNam University)
Ko, Yoo-Mi (Department of Chemistry, HanNam University)
Shin, Chang-Ho (KT&G Central Research Institute)
Kim, Seung-Joon (Department of Chemistry, HanNam University)
Publication Information
Journal of the Korean Chemical Society / v.60, no.1, 2016 , pp. 9-15 More about this Journal
Abstract
The theoretical investigation has been performed to predict detonation velocity, detonation pressure, and thermodynamic stability of HMX/LLM-116 cocrystal. All possible geometries of HMX, LLM-116, and cocrystal have been optimized at the B3LYP/cc-pVTZ level of theory. The binding energy for the trigger bond and cluster has been calculated to predict the thermodynamic stability. The MP2 binding energies were obtained using single point energy calculation at the B3LYP optimized geometries, and the density has been calculated from monte carlo integration. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the CBS-Q level of theory.
Keywords
HMX/LLM-116 cocrystal; DFT; HEDM; Kamlet-Jacobs equation;
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1 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian 09, Revision A; Gaussian, Inc., Wallingford CT, 2009.
2 Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.   DOI
3 Kamlet, M. J.; Jacobs, S. J. Chem. Phys. 1968, 48, 23.   DOI
4 Pagoria, P. F.; Lee, G. S.; Mitchell, A. R.; Schmidt, R. D. Thermochim. Acta. 2002, 384, 187.   DOI
5 Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.   DOI
6 Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.   DOI
7 Kamlet, M. J.; Ablard. J. E. J. Chem. Phys. 1968, 48, 36.   DOI
8 Kamlet, M. J, Dickinson. C. J. Chem. Phys. 1968, 48, 43.   DOI
9 Kamlet, M. J, Hurwitz. H. J. Chem. Phys. 1968, 48, 3685.   DOI
10 Talawar, M. B.; Sivabalan, R.; Mukundan, T.; Muthurajan, H.; Sikder, A. K.; Gandhe, B. R.; Rao, A. S. J. Hazard. Mater. 2009, 161, 589.   DOI
11 Trzciński, W. A.; Cudziło, S.; Chyłek, Z.; Szymańczyk, L. J. Hazard. Mater. 2008, 157, 605.   DOI
12 Lin, H.; Zhu, S.-G.; Li, H.-Z.; Peng, X.-H. J. Phys. Org. Chem. 2013, 26, 898.   DOI
13 Bolton, O.; Simke, L. R.; Pagoria, P. F.; Matzger, A. J. Crystal Growth & Design. 2012, 12, 4311.   DOI
14 Ghule, V. D. J. Phys. Chem. C 2013, 117, 16840.   DOI
15 Landenberger, K. B.; Matzger, A. J. Cryst. Growth Des. 2012, 12, 3603.   DOI
16 Yang, Z.; Li, H.; Zhou, X.; Zhang, C.; Huang, H.; Li, J.; Nie, F. Cryst. Growth Des. 2012, 12, 5155.   DOI
17 Yang, Z.; Li, H.; Huang, H.; Zhou, X.; Li, J.; Nie, F. Propellants. Explos. Pyrotech. 2013, 38, 495.   DOI
18 Lin, H.; Zhu, S.-G.; Zhang, L.; Peng, X.-H.; Chen, P.-Y.; Li, H.-Z. Int. J. Quantum Chem. 2013, 113, 1591.   DOI
19 Gu, B.-M.; Lin, H.; Zhu, S.-G. J. Appl. Phys. 2014, 115, 143509.   DOI
20 Li, Y.; Chen, S.; Ren, F. J. Mol. Model. 2015, 21, 245.   DOI
21 Li, H.; An, C.; Guo, W.; Geng, X.; Wang, J.; Xu, W. Propell. Explos. Pyrot. 2015, 35, 1.
22 Becke, A. D. Phys. Rev. A. 1988, 38, 3098   DOI
23 Gao, H.; Zhang, S.; Ren, F.; Liu, F.; Gou, R.; Ding, X. Comp. Mater. Sci. 2015, 107, 33.   DOI
24 Schmidt, R. D.; Lee, G. S.; Pagoria, P. F.; Mitchell, A. R.; Gilardi, R. J. Heterocycl. Chem. 2001, 38, 1227.   DOI
25 Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. J. Chem. Phys. 1996, 104, 2598.   DOI
26 Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B. 1988, 37, 785.   DOI
27 Boys, S. F.; Bernardi, F.; Boys, S.F.; Bernardi, F. Mol. Phys. 1970, 19, 553.   DOI