Development and application of a ReaxFF reactive force field for hydrogen combustion

Satyam Agrawalla, Adri Van Duin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

To investigate the reaction kinetics of hydrogen combustion at high pressure and high temperature conditions, we expanded the ReaxFF training set to include reaction energies and transition states relevant to hydrogen combustion and optimized the force field parameters against training data obtained from quantum mechanical calculations and experimental values. The optimized ReaxFF potential was used to run NVT-MD simulations for various input conditions of a H2/O2 mixture. We observed that the hydroperoxyl radical plays a key role in the reaction kinetics at our input conditions (T≥2750K, P > 40Mpa). The initiation reaction and the intermediate reactions are in good agreement with predictions of existing kinetic models for hydrogen combustion. Since ReaxFF is a quantum derived force field and can simulate complicated reaction pathways without any preconditioning, we believe that atomistic simulations through ReaxFF could be a useful tool in enhancing existing kinetic models for prediction of hydrogen combustion kinetics at high pressure and high temperature conditions, which otherwise is difficult to obtain through experiments.

Original languageEnglish (US)
Title of host publicationWestern States Section of the Combustion Institute Spring Technical Meeting 2010
PublisherWestern States Section/Combustion Institute
Pages659-676
Number of pages18
ISBN (Electronic)9781617384196
StatePublished - 2010
EventWestern States Section of the Combustion Institute Spring Technical Meeting 2010 - Boulder, United States
Duration: Mar 22 2010Mar 23 2010

Other

OtherWestern States Section of the Combustion Institute Spring Technical Meeting 2010
CountryUnited States
CityBoulder
Period3/22/103/23/10

Fingerprint

field theory (physics)
Hydrogen
reaction intermediates
hydrogen
Reaction kinetics
Kinetics
kinetics
reaction kinetics
education
Reaction intermediates
preconditioning
predictions
simulation
Temperature
temperature
Experiments
energy

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Mechanical Engineering

Cite this

Agrawalla, S., & Van Duin, A. (2010). Development and application of a ReaxFF reactive force field for hydrogen combustion. In Western States Section of the Combustion Institute Spring Technical Meeting 2010 (pp. 659-676). Western States Section/Combustion Institute.
Agrawalla, Satyam ; Van Duin, Adri. / Development and application of a ReaxFF reactive force field for hydrogen combustion. Western States Section of the Combustion Institute Spring Technical Meeting 2010. Western States Section/Combustion Institute, 2010. pp. 659-676
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Agrawalla, S & Van Duin, A 2010, Development and application of a ReaxFF reactive force field for hydrogen combustion. in Western States Section of the Combustion Institute Spring Technical Meeting 2010. Western States Section/Combustion Institute, pp. 659-676, Western States Section of the Combustion Institute Spring Technical Meeting 2010, Boulder, United States, 3/22/10.

Development and application of a ReaxFF reactive force field for hydrogen combustion. / Agrawalla, Satyam; Van Duin, Adri.

Western States Section of the Combustion Institute Spring Technical Meeting 2010. Western States Section/Combustion Institute, 2010. p. 659-676.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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Agrawalla S, Van Duin A. Development and application of a ReaxFF reactive force field for hydrogen combustion. In Western States Section of the Combustion Institute Spring Technical Meeting 2010. Western States Section/Combustion Institute. 2010. p. 659-676