Validation and Application of the ReaxFF Reactive Force Field to Hydrocarbon Oxidation Kinetics
Technical Report,30 Sep 2014,29 Mar 2016
PENNSYLVANIA STATE UNIV STATE COLLEGE UNIVERSITY PARK United States
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The ReaxFF reactive force field method enables large scale 1000 atoms, long-time 1 ns fully reactive, fully dynamical simulations of complex chemical reactions. The Chenoweth et al. JPC-A 2008 ReaxFF CHO description has been very popular in the combustion community, providing detailed reaction kinetics for complex fuel molecules that have been validated by experiment. However, this 2008 CHO description is not very accurate for C1-chemistry, especially reactions involving carbon monoxide. During the first year of this project, we had successfully extended the 2008 CHO description to both C1-chemistry as well as graphitic materials by training against additional reaction energies and reaction barriers-derived from quantum chemical calculations 2015 CHO.