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A Coarse-grain Force Field for RDX: Density Dependent and Eergy Conserving.
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SYSNO ASEP 0461335 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title A Coarse-grain Force Field for RDX: Density Dependent and Eergy Conserving. Author(s) Moore, J.D. (US)
Barnes, B.C. (US)
Izvekov, S. (US)
Lísal, Martin (UCHP-M) RID, ORCID, SAI
Sellers, M.S. (US)
Taylor, D.E. (US)
Brennan, J.K. (US)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 144, č. 10 (2016), s. 104501Number of pages 11 s. Language eng - English Country US - United States Keywords dissipative particle dynamics ; cyclotrimethylele-trinitramine ; biomolecular systems Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA13-02938S GA ČR - Czech Science Foundation (CSF) Institutional support UCHP-M - RVO:67985858 UT WOS 000372974600019 EID SCOPUS 84960938277 DOI 10.1063/1.4942520 Annotation We describe the development of a density-dependent transferable coarse-grain model of crystalline hexahydro-1,3,5-trinitro-s-triazine (RDX) that can be used with the energy conserving dissipative particle dynamics method. The model is an extension of a recently reported one-site model of RDX that was developed by using a force-matching method. The density-dependent forces in that original model are provided through an interpolation scheme that poorly conserves energy. The development of the new model presented in this work first involved a multi-objective procedure to improve the structural and thermodynamic properties of the previous model, followed by the inclusion of the density dependency via a conservative form of the force field that conserves energy. The new model accurately predicts the density, structure, pressure-volume isotherm, bulk modulus, and elastic constants of the RDX crystal at ambient pressure and exhibits transferability to a liquid phase at melt conditions. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2017
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