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国际能源材料和化学驱动期刊

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ISSN 打印: 2150-766X

ISSN 在线: 2150-7678

The Impact Factor measures the average number of citations received in a particular year by papers published in the journal during the two preceding years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) IF: 0.7 To calculate the five year Impact Factor, citations are counted in 2017 to the previous five years and divided by the source items published in the previous five years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) 5-Year IF: 0.7 The Immediacy Index is the average number of times an article is cited in the year it is published. The journal Immediacy Index indicates how quickly articles in a journal are cited. Immediacy Index: 0.1 The Eigenfactor score, developed by Jevin West and Carl Bergstrom at the University of Washington, is a rating of the total importance of a scientific journal. Journals are rated according to the number of incoming citations, with citations from highly ranked journals weighted to make a larger contribution to the eigenfactor than those from poorly ranked journals. Eigenfactor: 0.00016 The Journal Citation Indicator (JCI) is a single measurement of the field-normalized citation impact of journals in the Web of Science Core Collection across disciplines. The key words here are that the metric is normalized and cross-disciplinary. JCI: 0.18 SJR: 0.313 SNIP: 0.6 CiteScore™:: 1.6 H-Index: 16

Indexed in

MOLECULAR MODELING: TOWARD A REALISTIC APPROACH TO MODEL ENERGETIC MATERIALS

卷 12, 册 4, 2013, pp. 319-333
DOI: 10.1615/IntJEnergeticMaterialsChemProp.2013005416
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摘要

Models of plastic-bonded explosives were created with the aim of studying the mechanical properties and sensitivity because the latter is one of the most important problems in relation to energetic materials. Previous models proposed in the literature used short plastic chains, which are appropriate for interaction modeling. In the present work, a model with a single, long chain was built, which is more appropriate for modeling mechanical properties. The representative hydroxyl-terminated polybutadiene (HTPB)/dioctyladipate (DOA)/cyclotrimethylenetrinitramine (RDX) system was used (81.4 w/w% of RDX and 18.6 w/w% of the amorphous HTPB/DOA phase, with a 60/40 ratio between the polymer and plasticizer). The HTPB chain was composed of 48 trans groups, 16 cis groups, and 16 vinyl groups. Due to the length of the chain, superposing the crystalline RDX cell [cleaved at the crystalline (2 0 0), (0 2 0), and (2 1 0) planes] to the amorphous HTPB/DOA cell introduced considerable void, and therefore resulted in low density−much more so than when using models with shorter chains. A compression/minimization iterative procedure was used to converge to the optimal density. Pair distributions were calculated to verify that the procedure did not lead to abnormal changes in the RDX crystal model. Comparable energies were obtained for models built with each cleavage plane, contrary to previous work with small molecules. Long chains have lower entropy and are less able to change conformations and maximize interactions with the crystal surface. Models with densities higher than the minimum value were shown to have energy stored in two main components; i.e., the internal energy was stored mainly in the bond and torsion contributions, whereas the external energy storage was performed by van der Waals interactions. These preliminary models show the potential for studying the sensitivity of explosives through molecular modeling.

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