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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F16%3A00461335" target="_blank" >RIV/67985858:_____/16:00461335 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4942520" target="_blank" >http://dx.doi.org/10.1063/1.4942520</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4942520" target="_blank" >10.1063/1.4942520</a>

Result language
angličtina
Original language name
A Coarse-grain Force Field for RDX: Density Dependent and Eergy Conserving.
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA13-02938S" target="_blank" >GA13-02938S: Tailored self-assembly of polyelectrolyte copolymers with surfactants in aqueous solutions</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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