Theory and Computation for Mesoscopic Materials Modeling
Accurate and efficient computational modeling of material behavior is essential to the DOE's mission of advancing the development of devices and components needed for power generation and storage. One of the outstanding challenges in atomistic simulation of condensed systems, such as solids, liquids, and glasses, is access to experimentally meaningful length and time scales. The project developed and improved several solution methods to overcome these challenges: diffusive molecular dynamics, adaptive kinetic Monte Carlo, coarse-graining of transition state theory, finite temperature coarse-graining methods for crystalline defects, and optimization-based atomistic-to-continuum coupling methods.
- Research Organization:
- Univ. of Minnesota, Minneapolis, MN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
- DOE Contract Number:
- SC0012733
- OSTI ID:
- 1480919
- Report Number(s):
- DOE-Minnesota-12733; 9525674030
- Country of Publication:
- United States
- Language:
- English
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