Weapons and Materials Research Directorate Research Areas

Multidisciplinary multiscale modeling of non-biological materials

Advisor: EFC Byrd, BM Rice, WD Mattson

Key words: Molecular modeling, Atomistic Simulation, Density Functional Theory, Electronic Structure, Multiscale Modeling, Scientific Programming, Computational Material Science, Computational Physics, Energetic materials, Ceramics and Composites, Force Field, Explosives and explosions, Computational chemistry, Ab initio crystal prediction, Molecular packing, Molecular dynamics, Reactive materials, Extended solids, Mesoscale modeling, Nanomaterials, Quantum mechanics

Opportunities exist for method and model development, and their application in atomistic-to-mesoscale simulations of materials of interest to the DOD. Atomistic simulations by quantum and classical molecular dynamics, Monte Carlo, or molecular packing methods are invaluable in providing detailed molecular level information of properties and processes that might be difficult to detect experimentally. We utilize molecular simulation methods based on both quantum and classical physics to calculate properties and behavior of condensed phase materials at different temperatures and pressures, and apply molecular dynamics methods to model dynamic response of DoD materials under a variety of conditions. We are also interested in the following topics: (1) exploring homogenization of atomistic simulation results to mesoscale models, with emphasis on reacting condensed phase materials; (2) developing and applying mesoscale models; and (3) developing quantum-mechanically-based computational tools to predict physical and chemical properties associated with performance or vulnerability of DoD materials.

                Materials of interest include energetic materials, nanoparticles, reactive materials, armor materials, semiconductors, as well as novel high pressure phases of various materials, including extended solids. We encourage the development and utilization of scientific visualization tools to analyze these results.  Additionally, opportunities exist for the development of highly scalable molecular simulation codes at all levels of theory using multiple cores, GPUs and FPGAs on DOD parallel computational platforms. Available resources include visualization facilities, several workstations, and the wide variety of supercomputers located at the DOD Defense Shared Resource Centers. We strongly recommend publication in the open literature for research in all areas listed here.