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ReaxFF reactive force-field modeling of the triple-phase boundary in a solid oxide fuel cell
(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 ...
Large-scale molecular simulations of hypervelocity impact of materials
We describe the application of the ReaxFF reactive force field with short-range distance-dependent exponential inner wall corrections and the non-adiabatic electron Force Field (eFF) for studying the hypervelocity impact ...