Constant-energy dissipative particle dynamics method and its application to simulate mechanical deformation in energetic material crystals

A suite of computational tools is described for particle-based mesoscale simulations of the non-equilibrium dynamics of energetic material crystals, including mechanical deformation, phase transitions, and chemical reactivity... [ view full abstract ]

A suite of computational tools is described for particle-based mesoscale simulations of the non-equilibrium dynamics of energetic material crystals, 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 is introduced into the constant-energy DPD variant that rigorously treats complex chemical reactions and the associated chemical energy release.  As illustration of these developments, simulations of shock compression of an energetic material crystal and its thermal decomposition under high temperatures are presented.

• N. Chennamsetty, H. Bock, M. Lísal, J.K. Brennan, An introduction to coarse-graining approaches: Linking atomistic and mesoscales. In Process Systems Engineering, Vol. 6: Molecular Systems Engineering, eds. C. S. Adjiman and A. Galindo, WILEY-VCH, Weinheim, 2010.
• M. Lísal, J.K. Brennan, J. Bonet Avalos, Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms. J. Chem. Phys. 135, 204105, 2011.
• J.P. Larentzos, J.K. Brennan, J.D. Moore, M. Lísal, W.D. Mattson, Parallel implementation of isothermal and isoenergetic dissipative particle dynamics using Shardlow-like splitting algorithms, Comput. Phys. Commun. 185, 1987, 2014.
• J.K. Brennan, M. Lísal, J.D. Moore, S. Izvekov, I.V. Schweigert, J.P. Larentzos, Coarse-grain model simulations of nonequilibrium dynamics in heterogeneous materials. J. Phys. Chem. Lett. 5, 2144, 2014.
• M.S. Sellers, M. Lísal, J.K. Brennan, Free-energy calculations using classical molecular simulation: Application to the determination of the melting point and chemical potential of a flexible RDX model. Phys. Chem. Chem. Phys. 18, 7841, 2016.
• J.D. Moore, B.C. Barnes, S. Izvekov, M. Lísal, M.S. Sellers, D.C. Taylor, J.K. Brennan, A coarse-grain force field for RDX: Density dependent and energy conserving. J. Chem. Phys. 144, 104501, 2016.