The ReaxFF reactive force field method: concepts, development and applications

Adri van Duin
Pennsylvania State University

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 that this concept is 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. In this presentation we will describe the current concepts of the ReaxFF method,
the current status of the various ReaxFF codes, including parallel implementations. Finally, this lecture will present and overview of recent applications to a wide range of different materials, including combustion, catalysis, aqueous phase chemistry and material failure.

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