Recrystallization of CL-20 and HNFX from solution for rigorous control of the polymorph type: Part I, mathematical modeling using molecular dynamics method

Journal of Energetic Materials

Volumn 24, Issue 2, 2006, Pages 69-101

  Peralta Inga, Z ^a   Degirmenbasi, N ^a   Olgun, U ^a   Gocmez, H ^a   Kalyon, D M ^a  

^a STEVENS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Ci R 3; CL 20; DSC; HNFX; Micro crystallization; Polymorph predictions; Rietveld analysis; SEM; TGA

Indexed keywords

EID: 33745133369     PISSN: 07370652     EISSN: 15458822     Source Type: Journal    
DOI: 10.1080/07370650600672082     Document Type: Article

References (20)

1. Pagoria, P. F., G. S. Lee, A. R. Mitchell, and R. D. Schmidt. 2002. A review of energetic materials synthesis. Thermochimica Acta., 384: 187-204.
2. Christe, K., W. Wilson, M. Petrie, H. Michels, J. Bottaro, and R. Gilardi. 1996. The dinitramide anion. Inorg. Chem., 35: 5068-5071.
3. Shevelev, S. A., I. L. Dalinger, T. K. Shkineva, B. I. Ugrak, V. I. Gulevskaya, and M. I. Kanishchev. 1993. Nitropyrazoles, Synthesis, transformations, and physicochemical properties of nitro derivatives of 1H, 4H-pyrazolo[4,3-c] pyrazole. Russian Chemical Bulletin, 42, 6: 1063-1068.
4. Litvinov, V., A. A. Fainzil'berg, V. I. Pepekin, S. P. Smirnov, B. G. Lobiko, S. A. Shevelev, and G. M. Nazin. 1994. DokLady Chemistry, 336: 1-3.
5. Chapman, R. D., R. D. Gilardi, M. F. Welker, and C. B. Kreutz-berger. 1999. Nitrolysis of a highly deactivated amide by protonitronium. Synthesis and structure of HNFX. J. Org. Chem., 64: 960.
6. Kamlet, M. J. and S. J. Jacobs. 1968. Chemistry of detonations. I. A simple method for calculating detonation properties of C-H-N-O explosives. J. Chem. Phys., 48: 23-36.
7. Ammon, J. H. L., R. Holden, and Z. Du. 2002. Structure and Density Predictions for Energetic Materials. Energetic Materials Design for Improved Performance-Low Life Cycle Cost Kick-off Meeting, Aberdeen Proving Ground, MD.
8. von Holtz, E., D. Ornellas, M. F. Foltz, and J. E. Clarkson. 1994. The solubility of ε-CL-20 in selected materials. Propellants, Explosives, Pyrotechnics, 19: 206-212.
9. Vippagunta, S. R., H. G. Brittain, and D. J. W. Grant. 2001. Crystalline solids, Adv. Drug Delivery Reviews, 48: 3-26.
10. Payne, R. S., R. J. Roberts, R. C. Rowe, R. Docherty. 1999. International Journal of Pharmaceutics, 177: 231-245.
11. Motherwell, W. D., H. L. Ammon, J. D. Dunitz, A. Dzyabchenko, P. Erk, A. Gavezzotti, D. W. M. Hofmann, F. J. Leusen, J. P. Lommerse, W. T. Mooij, S. L. Price, H. Scheraga, B. Schweizer, M. U. Schmidt, B. P. van Eijck, P. Verwer, and D. E. Williams. 2002. Crystal structure prediction of small organic molecules: a second blind test. Acta Cryst., B58: 647-661.
12. Lommerse, J. P. M., W. D. S. Motherwell, H. L. Ammon, J. D. Dunitz, A. Gavezzotti, D. W. M. Hofmann, F. J. J. Leusen, W. T. M. Mooij, S. L. Price, B. Schweizer, M. U. Schmidt, B. P. van Eijck, P. Verwer, and D. E. Williams. 2000. A test of crystal structure prediction of small organic molecules. Acta Cryst., B56: 697-714
13. Cerius2, September 1988. Analytical Instruments. San Diego: Molecular Simulations Inc.
14. Leusen, F. J. J., S. Wilke, P. Werner, and G. E. Engel. 1999. Computational approaches to crystal structure and polymorph prediction. In J. A. K. Howard, F. H. Allen, and G. P. Shields, (eds.), Implications of Molecular and Materials Structure for New Technologies, NATO, Science series. E. Dordrecht, The Netherlands: Kluwer Academic, vol. 360, 303-314.
15. Kendrick, J., E. Robson, W. Leeming, G. A. Leiper,A. S. Cumming, and C. Leach. 1997. Waste management. Molecular Modeling of Novel Energetic Materials, 17, 2-3: 187-189.
16. Givand, J., P. J. Ludovice, R. W. Rousseau. 1998. Characterization of L-isoleucine crystal morphology from molecular modeling. J. Cryst. Growth., 194: 228-238.
17. Mayo, S. L., B. D. Olafson, and W. W. Goddard. 1990. DREIDING: a generic force field. J. Phys. Chem., 94: 8897-8909.
18. Bunte, S. W. arid H. Sun. 2000. Molecular modeling of energetic materials: The parameterization and validation of nitrate esters in the COMPASS force field. J. Phys. Chem. B., 104, 11: 2477-2489.
19. Aabloo, A., M. Klintenberg, and J. O. Thomas. 2000. Molecular 705 dynamics simulation of a polymer-inorganic interface. Electrochimica Acta., 45: 1425-1429.
20. Nagarajan, K. and A. S. Myerson. 2001. Molecular dynamics of nucleation and crystallization of polymers. Crystal Growth and Design, 1, 2: 131-142.