Particle Based Multiscale Modeling of the Dynamic Response of RDX

0376173 - ÚCHP 2013 RIV US eng C - Conference Paper (international conference)
Moore, J.D. - Izvekov, S. - Lísal, Martin - Brennan, J.K.
Particle Based Multiscale Modeling of the Dynamic Response of RDX.
AIP Conference Proceedings. New York: American Institute of Physics, 2011 - (Elert, M.; Buttler, W.; Borg, J.; Jordan, J.; Vogler, T.), s. 1327-1240. ISBN 978-0-7354-1006-0. ISSN 0094-243X.
[Conference of the APS Topical Group on Shock Compression of Condensed Matter. Chicago, Illinois (US), 26.06.2011-01.07.2011]
Grant - others:ARL(US) W911NF-10-2-0039; ARL(US) ID201003211
Institutional research plan: CEZ:AV0Z40720504
Keywords : dissipative particle dynamics * rdx * mesoscale modeling
Subject RIV: CF - Physical ; Theoretical Chemistry
http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS001426000001001237000001&idtype=cvips&doi=10.1063/1.3686504&prog=normal&bypassSSO=1

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.
Permanent Link: http://hdl.handle.net/11104/0208649