Adri C. T. van Duin
California Institute of Technology
1 paper in the Anchorcite directory, published in 2008, cited 2,740 times in total.
ORCID profileResearch topics
- Catalytic Processes in Materials Science · 1 paper
- Catalysis and Oxidation Reactions · 1 paper
- Advanced Combustion Engine Technologies · 1 paper
Frequent co-authors
- Kimberly Chenoweth · 1 paper
- William A. Goddard · 1 paper
Papers
- ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon OxidationThe Journal of Physical Chemistry A · 2008 · 2,740 citations
To investigate the initial chemical events associated with high-temperature gas-phase oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to include additional transition states and chemical reactivity of systems relevant to these reactions and optimized the…
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