Molecular Dynamics Simulations of Chemical Reactions for Use in Education

@article{Xie2006MolecularDS,
  title={Molecular Dynamics Simulations of Chemical Reactions for Use in Education},
  author={Qian Xie and R. Tinker},
  journal={Journal of Chemical Education},
  year={2006},
  volume={83},
  pages={77-83}
}
This paper reports a method of simulating chemical reaction kinetics by adding rule-based elementary reactions to a classical molecular dynamics simulation. The method can reproduce many important thermodynamic properties of chemical reactions, and can be used to build interactive software that runs on typical personal computers. Its capacity has many potential applications for learning the core ideas of chemistry. 

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