The objectives of this project are to develop, demonstrate, and validate computational capabilities for predictive analysis of interactions at the grain boundary of refractory alloys. The simulation capabilities will include Quantum Mechanics (QM) based ReaxFF potentials integrated into an open-source Molecular Dynamic (MD) code including the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS-MD) simulator developed by Sandia National Laboratories.
This project will accelerate development of new materials that can improve the efficiency of slagging gasification equipment. Computer aided development of materials will significantly accelerate time-to-market for new, economically viable materials for use in fossil fuel systems. Improvements to high-temperature advanced-materials will promote the development of advanced gasification designs that can operate at higher temperatures and pressures, leading to improvements in efficiency, operational flexibility, and lower capital and operating costs.
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