| Application of Quantum Chemical Approximations to Environmental Problems: Prediction of Water Solubility for Nitro Compounds |
10-Nov-2009 |
9 pages |
| Authors:
Mohammad Qasim; Jerzy Leszczynski; Yana A Kholod; Eugene N Muratov; Leonid G Gorb; Frances C Hill; Anatoly G Artemenko; Victor E Kuz'min; JACKSON STATE UNIV MS DEPT OF CHEMISTRY
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 | Water solubility values for 27 nitro compounds with experimentally measured values were computed using the conductor-like screening model for real solvent (COSMO-RS) based on the density functional theory and COSMO technique. We have found that the accuracy of the COSMO-RS approach for prediction of water solubility of liquid nitro compounds is impressively high (the errors are lower than 0.1 LU). However, for some solid nitro compounds, especially nitramines, there is ... |
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| Common Trends in the Relationships Between Chemical and Physical Properties and Molecular Structure of Nitramine, Cage Nitramine, and Nitroaromatic Energetics |
Dec-2008 |
7 pages |
| Authors:
Mohammad Qasim; Jerzy Leszczynski; Leonid Gorb; Minori Uchimiya; Brett Moore; Lyssa Taylor; Matthew Middleton; ENGINEER RESEARCH AND DEVELOPMENT CENTER VICKSBURG MS
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| Chemical and physical properties of nitroaromatic and nitramine explosives were related to their molecular structure with the objective of predicting types, sites and rates of reactivity as well as prediction of transformation intermediate and final products, stability, and toxicity potential. Understanding these relationships is intrinsic to the development of computational chemistry (CC) protocols for basic research into new compounds as well as for specific applications to military sites. Our comparisons ... |
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| Molecular Structure Determines Chemical Reactivities and, Thus, Transformation Pathways |
NOV 2006 |
27 pages |
| Authors:
Mohammad Qasim; Patricia Honea; Leonard Gorb; Jerzy Leszczynski; ENGINEER RESEARCH AND DEVELOPMENT CENTER VICKSBURG MS ENVIRONMENTAL LAB
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| Structural reactivities of a nitroaromatic and heterocyclic nitramines were compared under selected reaction conditions, with 2,4,6- trinitrotoluene (TNT) as the exemplar of nitroaromatic; hexahydro-1,4,5-trinitro-1,3,5- triazine (RDX) and octahydro-1,3,5-tetranitro- 1,3,5,7-tetrazocine (HMX) exemplifying the heterocyclic nitramine; and 2,4,6,8,10,12- hexanitrohexaazoisowurtzitane representing cage heterocyclic nitramine explosives. The hypothesis that molecular structure determines chemical reactivities and transformations was supported through a combination of computational chemistry (CC) and spectroscopic techniques. This combination of predictive and analytical ... |
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| Initial Chemical Events in CL-20 Under Extreme Conditions: An Ab Initio Molecular Dynamics Study |
NOV 2006 |
7 pages |
| Authors:
Olexandr Isaev; Yana Kholod; Leonid Gorb; Mohammad Qasim; Herb Fredrickson; Jerzy Leszczynski; JACKSON STATE UNIV MS COMPUTATIONAL CENTER FOR MOLECULAR STRUCTURE AND INTERACTIONS
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| 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 ... |
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| Data Gap Analysis and Database Expansion of Parameters for Munitions Constitutents |
DEC 2005 |
193 pages |
| Authors:
Mark Dortch; Mansour Zakikhani; John Furey; Richard Meyer; Scott Fant; Jeffrey Gerald; Mohammad Qasim; Herb Fredrickson; Patricia Honea; ENGINEER RESEARCH AND DEVELOPMENT CENTER VICKSBURG MS ENVIRONMENTAL LAB
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| Training and munitions firing activities at military ranges are operations vital to the readiness of the U.S. Army. These activities involve the use of pyrotechnic, explosive, and incendiary compounds. During an initial effort, the U.S. Army Engineer Research and Development Center (ERDC) and the U.S. Army Center for Health Promotion and Preventive Medicine (CHPPM) developed a Range Database for 188 chemicals of range interest specified by the U.S. Army Environmental ... |
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| Data Gap Analysis and Database Expansion of Parameters for Munitions Constituents |
DEC 2005 |
197 pages |
| Authors:
Mark Dortch; Mansour Zakikhani; John Furey; Richard Meyer; Scott Fant; Jeffrey Gerald; Mohammad Qasim; Howard Bausum; Karen Walker; Mark Johnson; ENGINEER RESEARCH AND DEVELOPMENT CENTER VICKSBURG MS ENVIRONMENTAL LAB
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| Training and munitions firing activities at military ranges are operations vital to the readiness of the U.S. Army. these activities involve the use of pyrotechnic, explosive, and incendiary compounds. During an initial effort, the U.S. Army Engineer Research and Development Center (ERDC) and the U.S. Army Center for Health Promotion and Preventive Medicine (CHPPM) developed a Range Database for 188 chemicals of range interest specified by the U.S. Army Environmental ... |
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