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A Validation Study of the General Amber Force Field Applied to Energetic Molecular Crystals
Swedish Def Res Agcy, S-16490 Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics. DESY, Ctr Free Electron Laser Sci, Hamburg, Germany..
2016 (English)In: Journal of Energetic Materials, ISSN 0737-0652, E-ISSN 1545-8822, Vol. 34, no 1, 62-75 p.Article in journal (Refereed) Published
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Abstract [en]

Molecula dynamics is a well-established tool to computationally study molecules. However, to reach predictive capability at the level required for applied research and design, extensive validation of the available force fields is pertinent. Here we present a study of density, isothermal compressibility and coefficients of thermal expansion of four energetic materials (FOX-7, RDX, CL-20 and HMX) based on molecular dynamics simulations with the General Amber Force Field (GAFF), and compare the results to experimental measurements from the literature. Furthermore, we quantify the accuracy of the calculated properties through hydrocode simulation of a typical impact scenario. We find that molecular dynamics simulations with generic and computationally efficient force fields may be used to understand and estimate important physical properties of nitramine-like energetic materials.

Place, publisher, year, edition, pages
2016. Vol. 34, no 1, 62-75 p.
Keyword [en]
energetic materials, GAFF, General Amber Force Field, molecular dynamics
National Category
Materials Engineering Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-268756DOI: 10.1080/07370652.2014.998797ISI: 000364779700006OAI: oai:DiVA.org:uu-268756DiVA: diva2:882532
Funder
Swedish Research Council FormasSwedish Research Council
Available from: 2015-12-15 Created: 2015-12-09 Last updated: 2017-12-01Bibliographically approved

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Caleman, Carl

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