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

Monday, October 17, 2011: 3:15 PM
Conrad D (Hilton Minneapolis)
Adri C.T. van Duin1, Kaushik Joshi2, Sung-Yup Kim2 and Michael Russo2, (1)Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA, (2)Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA

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.

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