Particle based multiscale modeling of the dynamic response of RDX
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F12%3A43883964" target="_blank" >RIV/44555601:13440/12:43883964 - isvavai.cz</a>
Result on the web
<a href="http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS001426000001001237000001&idtype=cvips&doi=10.106" target="_blank" >http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS001426000001001237000001&idtype=cvips&doi=10.106</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.3686504" target="_blank" >10.1063/1.3686504</a>
Alternative languages
Result language
angličtina
Original language name
Particle based multiscale modeling of the dynamic response of RDX
Original language description
We used multiscale modeling to bridge the atomistic and microscale levels of description by coarse-graining hexahydro-1,3,5-trinitro-s-triazine (RDX) onto a single interaction site through forcematching, resulting in density-dependent potentials which span 0 to 10 GPa in bulk pressure. The resulting model reproduces several atomistic properties but cannot account for accurate energy exchange due to coarse-graining of the intramolecular degrees of freedom. To correct this, we account for momentum and energy transfer in mechanical shock treatments by utilizing constant energy dissipative particle dynamics (DPD-E). We present preliminary results for the parameterization of DPD-E for RDX via bulk simulations and mechanical shock loading, with results assessed by comparison to atomistic simulation.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
AIP Conference Proceedings
ISSN
0094-243X
e-ISSN
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Volume of the periodical
1426
Issue of the periodical within the volume
2012
Country of publishing house
US - UNITED STATES
Number of pages
4
Pages from-to
1237-1240
UT code for WoS article
000302774300292
EID of the result in the Scopus database
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