A Coarse-grain Force Field for RDX: Density Dependent and Eergy Conserving.

0461335 - ÚCHP 2017 RIV US eng J - Článek v odborném periodiku
Moore, J.D. - Barnes, B.C. - Izvekov, S. - Lísal, Martin - Sellers, M.S. - Taylor, D.E. - Brennan, J.K.
A Coarse-grain Force Field for RDX: Density Dependent and Eergy Conserving.
Journal of Chemical Physics. Roč. 144, č. 10 (2016), s. 104501. ISSN 0021-9606. E-ISSN 1089-7690
Grant CEP: GA ČR(CZ) GA13-02938S
Grant ostatní: ARL(US) W911NF-10-2-0039
Institucionální podpora: RVO:67985858
Klíčová slova: dissipative particle dynamics * cyclotrimethylele-trinitramine * biomolecular systems
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.965, rok: 2016

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.
Trvalý link: http://hdl.handle.net/11104/0260950