Atomistic-scale simulations of realistic - messy, nasty and complex - reactive materials: the ReaxFF reactive force field and its applications

ABSTRACT

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 20011, we have found that this concept is
transferable to applications to elements all across the periodic table, including all first row
elements, metals, ceramics and ionic materials2. 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. At this
moment, over 1000 publications including ReaxFF development of applications have appeared in
open literature and the ReaxFF code - as implemented in LAMMPS, ADF, or in standalone-format
- has been distributed to over 1500 academic and industrial groups around the world.
This presentation will describe the current concepts of the ReaxFF method, the current status
of the various ReaxFF codes, including parallel implementations and acceleration methods. Also,
we will present and overview of recent applications to a range of materials of increasing
complexity, with applications to combustion, high-energy materials, ferroelectric materials,
catalysis, 2D-materials, aqueous phase chemistry and material failure. For all these applications,
we will show how ReaxFF allows us to perform simulations that approach the experimental
material complexity.

References
[1] van Duin, A. C. T., Dasgupta, S., Lorant, F., and Goddard, W. A., 2001. ReaxFF: A reactive force
field for hydrocarbons. Journal of Physical Chemistry A 105, 9396-9409.
[2] Senftle, T., Hong, S., Islam, M., Kylasa, S.B., Zheng, Y., Shin, Y.K., Junkermeier, C., Engel-Herbert,
R., Janik, M., Aktulga, H.M., Verstraelen, T., Grama, A.Y. and van Duin, A.C.T. (2016) The ReaxFF
Reactive Force-field: Development, Applications, and Future Directions. Nature Computational Materials
2, 15011.