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TitleS&T Campaign: Sciences for Lethality and Protection
Kinetic LethalityPropulsion and Launch
Brian Barnes(410) [email protected]
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
