Particle Based Multiscale Modeling of the Dynamic Response of RDX

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F11%3A00376173" target="_blank" >RIV/67985858:_____/11:00376173 - isvavai.cz</a>
Result on the web
<a href="http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS001426000001001237000001&idtype=cvips&doi=10.1063/1.3686504&prog=normal&bypassSSO=1" target="_blank" >http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS001426000001001237000001&idtype=cvips&doi=10.1063/1.3686504&prog=normal&bypassSSO=1</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.3686504" target="_blank" >10.1063/1.3686504</a>

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
—
Czech description
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Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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