Dr. Ray Shan

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rshan@materialsdesign.com
OpenKIM Username: rshan
OpenKIM User ID: 913938bd-2572-491b-bdd6-df6c53fe5402

Description of Work —
Charge-Optimized Many-Body Potentials (COMB): Developed the 2nd generation formalism and implemented in LAMMPS. Implemented the 3rd generation in LAMMPS.
Reactive Force Field (ReaxFF): Parameterized for a couple of organic/inorganic energetic materials.

Materials
COMB: Si-SiO2, N-C-O-H, Zr-ZrO2-O2-H2-H20, U-UO2, Hf-HfO2, Ti-Tin-TiC-TiO2, Cu-CuO, Ni-Al, Zn-O
ReaxFF: Ammonium Nitrate; HNS; CL20.

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