Predicting Gas-phase Reaction Rates For Elementary Diatomic Substitutions Using Molecular Dynamics Simulations

Authors

Karl Fails, Brigham Young University
Dr. Richard Rowley, Brigham Young University

Keywords

gas-phase reaction rates, elementary diatomic substitutions, molecular dynamics simulations

College

Ira A. Fulton College of Engineering and Technology

Department

Chemical Engineering

Abstract

The purpose of this study was to examine a new method for predicting elementary gas-phase reaction rates using molecular dynamics simulations. The diatomic substitution reaction:was to be used as a test model for its simplicity. Molecular dynamics simulations were to be used to calculate the motion of the interacting atoms. Any associations, dissociations and substitutions were to be counted and recorded.

Recommended Citation

Fails, Karl and Rowley, Dr. Richard (2014) "Predicting Gas-phase Reaction Rates For Elementary Diatomic Substitutions Using Molecular Dynamics Simulations," Journal of Undergraduate Research: Vol. 2014: Iss. 1, Article 58.
Available at: https://scholarsarchive.byu.edu/jur/vol2014/iss1/58