Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials.
A suite of computational tools is described for particle-based mesoscale simulations of the nonequilibrium dynamics of energetic solids, including mechanical deformation, phase transitions, and chemical reactivity triggered by shock or thermal loading. The method builds upon our recent advances both in generating coarse-grain models under high strains and in developing a variant of dissipative particle dynamics (DPD) that includes chemical reactions. To describe chemical reactivity, a coarse-grain particle equation-of-state was introduced into the constant-energy DPD variant that rigorously treats complex chemical reactions and the associated chemical energy release. As illustration of these developments, we present simulations of shock compression of an RDX crystal and its thermal decomposition under high temperatures. We also discuss our current efforts toward a highly scalable domain-decomposition implementation that extends applicability to micrometer-size simulations. With appropriate parametrization, the method is applicable to other materials whose dynamic response is driven by microstructural heterogeneities.
†Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005-5425, United States.
John K
JK
Brennan
‡Laboratory of Chemistry and Physics of Aerosols, Institute of Chemical Process Fundamentals of the ASCR, v. v. i., 165 02 Prague, Czech Republic.|§Department of Physics, Faculty of Science, J. E. Purkinje University, České Mládeže 8, 400 96 Ústí n. Lab., Czech Republic.
Martin
M
Lísal
†Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005-5425, United States.
Joshua D
JD
Moore
†Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005-5425, United States.
Sergei
S
Izvekov
∥Code 6189, Theoretical Chemistry Section, U.S. Naval Research Laboratory, Washington, District of Columbia 20375, United States.
Igor V
IV
Schweigert
⊥Engility Corporation, High Performance Technologies Group at the U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005-5425, United States.
James P
JP
Larentzos
coarse-grain; dissipative particle dynamics; dynamics; modeling; nonequilibrium; simulation