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TitleS&T Campaign: Sciences for Lethality and Protection

Kinetic LethalityPropulsion and Launch

Brian Barnes(410) 306-0772brian.c.barnes11.civ@mail.mil

Research Objective• To create a predictive simulation capability for

energetic material response to insult in full-scale applications, using first-principles information

• Systematic replacement of empirical continuum constitutive models with high-fidelity quantum-based microscale models and simulations

Challenges• Non-empirical modeling of stochastic

microstructure response at the fine scale• Non-equilibrium scale-bridging in time (i.e. large

continuum time steps for reactivity with much shorter high-fidelity simulations at the fine scale)

• Accurate plasticity and chemistry of coarse-grain models across a range of shock loading conditions

Complementary Expertise / Facilities / Capabilities Sought in Collaboration• Impact experiments with in situ diagnostics for

microstructural and/or chemical response• Mathematical and computational mechanics

methodologies for scale-bridging• Interest in expanding hierarchical multiscale

simulation to other materials (metals, ceramics, granular materials, additively manufactured structures) or other hydrocodes (CTH, ABAQUS)

ScLP-018

Multiscale Reactive Modeling for Energetics

Modeling EM response spans across all length scales

Predictive, lower-length scale simulations to provide material properties in continuum

simulations, coupled with machine learning

ENIAC programming by Wescoff and Lichterman Modern day supercomputer at ARL

Single-site coarse-grain RDX model and simulation cell

Plasticity response in 38 million atom shock simulation of RDXQ10

Q12

ARL Facilities and Capabilities Available to Support Collaborative Research

• Hardware: High performance computing access at five DoD Supercomputing Resource Centers

• Unique ARL capability for hierarchical multiscale simulation leveraging particle-based models

• Advanced coarse-grain models and model development (force-matching) tools

• Computational toolkit for first-principles energetic material heat of formation and density prediction

• Optimized parallel builds of molecular simulation software such as CP2K, LAMMPS, Gaussian

• Expertise in quantum mechanics, statistical mechanics, materials science and engineering

• Two recent, representative publications:J. D. Moore, B. C. Barnes, S. Izvekov, M. Lísal, M. S.

Sellers, D. E. Taylor, J. K. Brennan, J. Chem. Phys. 25 (2016) 104501. DOI: 10.1063/1.4942520

B. C. Barnes, K. W. Leiter, R. C. Becker, J. Knap, J. K. Brennan, Modelling Simul. Mater. Sci. Eng. 25 (2017) 055006. DOI: 10.1088/1361-651X/aa6e36