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ReaxFF Method

ReaxFF simulation on the high-temperature oxidation of a silicon carbideThe van Duin Group at Penn State is the main developer of the ReaxFF method. The ReaxFF reactive force field method is an empirical, bond-order dependent, potential that enables large scale (>> 1000 atoms), long-time (>> 1 nanosecond) fully reactive simulations on complex materials. Since its initial development in 2001 for hydrocarbons [1], the ReaxFF method has been developed for a wide range of materials, including covalent, metallic, ceramic and ionic materials populating almost the entire periodic table. All these ReaxFF parameter sets are based on the same functional form – thus allowing straightforward application to material interfaces.

Over 300 publications have appeared in open literature describing the development and application of ReaxFF, including applications to combustion, catalysis, material failure, high-energy materials, treibology, biomaterials, batteries and fuel cells. For recent reviews describing the ReaxFF method and its applications, see [2-4].

The ReaxFF method is available through a standalone ReaxFF-code and is also integrated into various major simulation environments, including LAMMPS, ADF, Material Studio, and Nanohub.

 

The ReaxFF program, its published parameter sets and example simulations are distributed through the MCC website.

[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] Shin, Y. K., Shan, T.-R., Liang, T., Noordhoek, M. J., Sinnot, S. B., van Duin, A. C. T., and Phillpot, S. R., 2012. Variable Charge Many-Body Interatomic Potentials. MRS review 37, 504-512.