Validation and Application of the ReaxFF Reactive Force Field to Hydrocarbon Oxidation Kinetics

Abstract

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 C/H/O 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 C/H/O 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 C/H/O 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 C/H/O).

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Document Details

Document Type
Technical Report
Publication Date
Jun 23, 2016
Accession Number
AD1012912

Entities

People

  • Adrianus Van Duin

Organizations

  • Pennsylvania State University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force Research Laboratories
  • Chemical Kinetics
  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemistry
  • Combustion
  • Combustion Products
  • Density Functional Theory
  • Dielectric Gases
  • Dynamics
  • Electronic Mail
  • High Pressure
  • High Temperature
  • Intellectual Property
  • Molecular Dynamics
  • Oxidation
  • Pyrolysis

Fields of Study

  • Chemistry

Readers

  • Computational Fluid Dynamics (CFD)
  • Exercise and Sports Science.
  • Organic Chemistry

Technology Areas

  • Quantum Computing