The ReaxFF method provides a highly transferable simulation method for atomistic scale simulations on chemical reactions at the nanosecond and nanometer scale. It combines concepts of bond-order based potentials with a polarizable charge distribution.Since it initial development for hydrocarbons in 2001, we have found this concept to be highly transferable, leading to applications to elements all across the periodic table, including all first row elements, metals, ceramics and ionic materials. For all these elements and associated materials we have demonstrated that ReaxFF can accurately reproduce quantum mechanics-based structures, reaction energies and reaction barriers, enabling the method to predict reaction kinetics in complicated, multi-material environments at a relatively modest computational expense.Over the last year, we have initiated the development of ReaxFF parameters for a number of battery-materials, including sulfur-based cathodes, silicon and carbon anodes and various electrolytes. The computational speed of ReaxFF enables us to study reactions at the electrolyte/cathode and electrolyte/anode interface. In this presentation we will provide an overview of these ReaxFF applications and highlight the possibilities and current limitations of this method.

ReaxFF based reactive molecular dynamics simulations on battery interfaces

245th National Meeting (2013)

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