Modeling and Simulation of Structural Energetic Materials

We propose to develop a set of multiscale modeling tools for structural energetic materials (SEMs) that explicitly treat microscale, mesoscale and macroscale coupling of mechanical response, thermal properties and chemical reactions.At the macroscale, a combined material point method (MPM, solid)/Eulerian (ICE, fluid) methodology, MPM-ICE, will be employed to investigate the behavior of select Al/Ni intermetallic SEMs and SEM/PBX-9501 devices as a function of device geometry for various loading and impact scenarios.While some properties and material response models for the macroscale simulations will be taken from the literature or our previous work, many, including EOS, constitutive laws, and frictional heating for the SEM, will be obtained from mesoscale simulations of the SEM carried out using MPM.Here the individual phases (e.g., Al and Ni particles, voids, and interfaces) are considered explicitly and numerical simulations are conducted in order to obtain homogenized material response laws and models that depends upon the microstructure.These microstructure dependent models can be employed in mesoscale simulations utilizing a stochastic seeding approach.Finally, many properties and response models for the individual phases and interfaces (e.g., Al/Ni contact models) needed for the mesoscale simulations will be obtained using atomistic molecular dynamics (MD) simulations.