Apr 21, 2017 | No Comments | By Jessica Ader
Many thanks to Dr. Adri C.T. van Duin, Professor in Mechanical Engineering at Penn State and CTO of RxFF_Consulting, LLC, for holding a one-and-a-half day short course discussing the background, development and application of the ReaxFF reactive force field method.
Topics on the first day included a description of the ReaxFF concepts – and a comparison with alternative quantum mechanical and empirical force field based tools for simulations of chemical reactions. Furthermore, a detailed overview of current ReaxFF applications was provided – including applications to combustion, catalysis, material failure, batteries, fuel cells, high-energy materials and emerging applications to biomolecules.
Topics on the second day included a discussion of the currently available software frameworks that include ReaxFF and a series of practical examples – including short examples demonstrating system building, minimization, equilibration, simulations and simulation analysis. Finally, an overview of future ReaxFF directions was provided.