Document Detail


Molecular dynamics study on the correlation between structure and sensitivity for defective RDX crystals and their PBXs.
MedLine Citation:
PMID:  23053015     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Molecular dynamics simulation was applied to investigate the sensitivities of perfect and defective RDX (cyclotrimethylene trinitramine) crystals, as well as their PBXs (polymer-bonded explosives) with the polymeric binder F(2311), in the NPT (constant number of particles, constant pressure, constant temperature) ensemble using the COMPASS force field. Five kinds of defects-two dislocations, one vacancy, and two types of doping-were considered separately. The bond length distribution and the maximum (L (max)) and average (L (ave)) bond lengths of the N-NO(2) trigger bonds in RDX were obtained and their relationships to the sensitivities of RDX and PBXs are discussed. L (max) was found to be an important structural parameter for judging the relative sensitivity, and defects were observed to have little effect on the sensitivities of PBXs, due to the strong desensitizing effect of the polymer F(2311).
Authors:
Ji Jun Xiao; Song Yuan Li; Jun Chen; Guang Fu Ji; Wei Zhu; Feng Zhao; Qiang Wu; He Ming Xiao
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-11
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-11     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Molecule and Material Computation Institution, Nanjing University of Science and Technology, Nanjing, 210094, People's Republic of China, xiao_jijun@yahoo.com.cn.
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