(146a) Status of the ReaxFF Reactive Force Field Method and Applications to Combustion, Catalysis and Material Failure

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 [1], 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 example, [2-5] ). 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
provide an overview of recent developments of the ReaxFF
method, including its availability in parallel simulation environments, and
recent application of this method to simulations on combustion, aqueous-phase
reactions, catalysis and material failure.

[1] van Duin,
A. C. T.; Dasgupta, S.; Lorant,
F.; Goddard, W. A. Journal of Physical Chemistry A 2001, 105, 9396.

[2] Weismiller, M. R.; van Duin, A. C. T.; Lee, J.; Yetter,
R. A. J. Phys. Chem. A  2010, 114, 5485.

[3] van Duin,
A. C. T.; Bryantsev, V. S.; Diallo,
M. S.; Goddard, W. A.; Rahaman, O.; Doren, D. J.; Raymand, D.; Hermansson, K. Journal of Physical Chemistry A 2010, 114,
9507.

[4] Joshi, K.; van Duin, A. C. T.;
Jacob, T. Journal of Materials Chemistry 2010, 20, 10431.

[5] Fogarty, J. C.; Aktulga, H.
M.; Grama, A. Y.; van Duin,
A. C. T.; Pandit, S. A. J. Chem. Phys. 2010, 132,
174704/1.