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ReaxFF reactive force-field modeling of the triple-phase boundary in a solid oxide fuel cell

Merinov, Boris V.; Mueller, Jonathan E.; van Duin, Adri CT; An, Qi; Goddard III, William A. (American Chemical Society, 2014)

In our study, the Ni/YSZ ReaxFF reactive force field was developed by combining the YSZ and Ni/C/H descriptions. ReaxFF reactive molecular dynamics (RMD) were applied to model chemical reactions, diffusion, and other ...