Progress Summary Nsf Dmr-9980015 “multi-scale Simulation including Chemical Reactivity in Materials Behavior through Integrated Computational Hierarchies” Multi-scale, Multi-pass Simulations with Chemical Realism: from Molecules to Materials

Computer modeling of materials potentially can have an enormous impact in identifying new materials, and understanding or controlling their behavior. Issues include how the material fractures or decomposes, and its optical, electrical, magnetic, and thermal properties. Controlling and modifying materials behavior implies several challenges to materials simulations: predicting bond breaking and formation, handling chemical reactions, and characterizing optical behavior (spectroscopy) are among the most critical.