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International Journal of Energetic Materials and Chemical Propulsion

Erscheint 6 Ausgaben pro Jahr

ISSN Druckformat: 2150-766X

ISSN Online: 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

REACTIVE FORCE FIELDS: CONCEPTS OF REAXFF AND APPLICATIONS TO HIGH-ENERGY MATERIALS

Volumen 12, Ausgabe 2, 2013, pp. 95-118
DOI: 10.1615/IntJEnergeticMaterialsChemProp.2013005739
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ABSTRAKT

While quantum-mechanical (QM) methods allow for highly accurate atomistic-scale simulations, their high computational expense limits applications to fairly small systems (generally smaller than 100 atoms) and mostly to statical, rather than dynamical, approaches. Force field (FF) methods are magnitudes faster than QM methods, and as such can be applied to perform nanosecond-dynamics simulations on large (<<1000 atoms) systems. However, these FF methods can usually only describe a material close to its equilibrium state and as such cannot properly simulate bond dissociation and formation. This article describes how the traditional, nonreactive FF concept can be extended in reactive force fields for applications including reactive events by introducing bond order/bond distance concepts. It will discuss how the transferability of the reactive FF can be improved by combining covalent, metallic, and ionic elements. All these concepts will be described by following their implementation in a particular branch of reactive force fields, the ReaxFF reactive force fields, which has found applications to a wide range of materials. Furthermore, we will highlight a series of recent and ongoing applications of ReaxFF force fields to energetic materials, including applications to nitramines, binders, and metallic high-energy materials.

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