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First-principles-based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen

Daniil V Ilyin1, William A Goddard2, Julius J Oppenheim1

  • 1Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA, 91125.

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Summary

This study introduces a new computational method to automatically extract reaction mechanisms and kinetics from complex chemical processes. This approach uses reactive molecular dynamics (RMD) to enable efficient optimization of chemical technologies.

Keywords:
RMD2KinReaxFF reactive force fieldReaxMD2Kinreaction kineticsreactive molecular dynamics

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Area of Science:

  • Computational Chemistry
  • Chemical Engineering
  • Materials Science

Background:

  • Accurate kinetic parameters are crucial for optimizing technologies like combustion and chemical vapor deposition.
  • Quantum mechanics (QM) provides accuracy but is computationally prohibitive for large-scale simulations.
  • Bridging atomistic detail with macroscopic behavior requires efficient methods for extracting reaction kinetics.

Purpose of the Study:

  • To present a vision for using in silico methods to extract reaction mechanisms and kinetic parameters for complex condensed-phase chemical processes.
  • To enable analytic descriptions of chemical system evolution for process optimization.
  • To demonstrate the practicality of extracting reaction kinetics from reactive molecular dynamics (RMD) simulations.

Main Methods:

  • Utilizing reactive force fields (ReaxFF) trained to QM for reactive molecular dynamics (RMD) simulations.
  • Developing an automated strategy (RMD2Kin, specifically ReaxMD2Kin for QM-ReaxFF) to extract mechanisms and rate parameters.
  • Employing RMD to bridge the gap between QM accuracy and the scales needed for kinetic analysis.

Main Results:

  • Demonstrated the practicality of extracting reaction mechanisms and kinetics from RMD simulations.
  • Showcased an automated approach for obtaining kinetic information without prior chemical knowledge.
  • Established a proof of concept for the RMD2Kin methodology.

Conclusions:

  • The developed in silico approach (RMD2Kin) is practical for extracting reaction mechanisms and kinetics.
  • This method allows for the integration of detailed reaction chemistry into larger-scale simulations.
  • The strategy offers a pathway to optimize reactive processes and avoid unwanted byproducts.