Mesoscale Modeling of Energy Release Processes: Dissipative Particle Dynamics Simulations of Shear Initiated Behavior

0315881 - ÚCHP 2009 RIV US eng C - Conference Paper (international conference)
Brennan, J.K. - Lísal, Martin - Bonet Avalos, J.
Mesoscale Modeling of Energy Release Processes: Dissipative Particle Dynamics Simulations of Shear Initiated Behavior.
[Mesoškálové modelování explozivních materiálů pomocí disipativní částicové.]
Conference Proceedings. -: Omnipress, 2008, 716a. ISBN N.
[AIChE Annual Meeting 2008. Philadelphia, PA (US), 16.11.2008-21.11.2008]
R&D Projects: GA AV ČR KAN400720701
Institutional research plan: CEZ:AV0Z40720504
Keywords : modeling * sheer * simulation
Subject RIV: CF - Physical ; Theoretical Chemistry
http://www.aiche.org/Conferences/AnnualMeeting/index.aspx

In this study, particle-based mesoscale modeling is used to help characterize energy release processes that occur when an energetic material is sheared. Effects on the energy transfer are characterized by considering several factors, including, the shear rate and the orientation of grain boundaries relative to the shear. We implement the energy-conserving version of the Dissipative Particle Dynamics method (DPDE). In contrast to the standard Dissipative Particle Dynamics method, the DPDE method simulates the hydrodynamic behavior of materials while conserving both momentum and energy. The DPDE method assigns an internal energy to each particle which allows particles to exchange both momentum and thermal energy. The atomic degrees of freedom which are explicitly resolved into the mesoparticle internal energy account for the atomic vibrations in an averaged way.

Disipativní částicová dynamika při konstantní energii je použita ke studii explozivních materiálů.
Permanent Link: http://hdl.handle.net/11104/0165966