Accession Number : ADA481822


Title :   Initial Chemical Events in CL-20 Under Extreme Conditions: An Ab Initio Molecular Dynamics Study


Descriptive Note : Conference paper


Corporate Author : JACKSON STATE UNIV MS COMPUTATIONAL CENTER FOR MOLECULAR STRUCTURE AND INTERACTIONS


Personal Author(s) : Isaev, Olexandr ; Kholod, Yana ; Gorb, Leonid ; Qasim, Mohammad ; Fredrickson, Herb ; Leszczynski, Jerzy


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a481822.pdf


Report Date : Nov 2006


Pagination or Media Count : 7


Abstract : CL-20 (Octahydro-1,3,4,7,8,10-hexanitro-5,2,6- (iminomethenimino)-1H-imidazo[4,5-b]-pyrazin, C6H6N12O12), is an emerging energetic chemical that may replace RDX, however its degradation pathways are not well-known. In the present study molecular structure, electrostatic potential, vibrational spectrum and dynamics of thermal decomposition of CL-20 have been investigated by static and dynamic methods of ab initio computational chemistry. Based on good corresponding between predicted and computed data we concluded that the results of computational chemistry calculations can be used to guide predictions of the chemical behavior and degradation pathways of emerging contaminants in the environment.


Descriptors :   *CHEMICAL REACTIONS , *MOLECULAR DYNAMICS , *EXPLOSIVES , ELECTROSTATICS , VIBRATIONAL SPECTRA , COMPUTATIONAL CHEMISTRY , DECOMPOSITION , MOLECULAR STRUCTURE , SYMPOSIA , ENERGETIC PROPERTIES


Subject Categories : Ammunition and Explosives
      Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE