ReaxFF: A Reactive Force Field for Hydrocarbons

By Adri C. T. van Duin, S. Dasgupta, A. Lorant, William A. Goddard III. 2001

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Bridging the scales in nano engineering and science (2006, background): “For instance in van Duin et al. (2001), a general bond-order-dependent potential in which the van der Waals and Coulomb forces are included from the beginning and the dissociation and reaction curves are derived from QC calculations.”
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies (2018, background): “[335] that found that ReaxFF [336] is able to simulate water properties in sub- and super-critical states in good quan-”
Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation (2018, background): “tial [3], the CHARMM [4]/AMBER [5] FFs, the reactive FFs [6], etc.”
A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods (2009, methodology): “This efficiency would be further increased if we considered more expensive interatomic models such as the Brenner–Tersoff potentials [7, 56], MGPT potentials [32, 33] or ReaxFF model [57].”
Simulations of interfacial processes: recent advances in force field development (2019, background): “Theoretically, if a reactive FF could be developed that could accurately model the bond breaking and forming processes that occur on the catalyst surface, then the entire system could be simulated in MD. Reactive FFs such as ReaxFF [36] could serve this purpose.”
Colloquium: Modeling friction: From nanoscale to mesoscale (2011, background): “A promising approach consists in the use of the so-called reactive potentials (Stuart, 2000; van Duin et al., 2001; Brenner et al., 2002), capable of describing chemical reactions and interface wear, with the advantage, for large-scale atomic simulations, of a good computational efficiency compared…”