Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†

@article{Turner2008SimulationOC,
  title={Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†},
  author={C. Heath Turner and J. Brennan and M. L{\'i}sal and William R. Smith and J. Karl Johnson and K. Gubbins},
  journal={Molecular Simulation},
  year={2008},
  volume={34},
  pages={119 - 146}
}
Understanding and predicting the equilibrium behaviour of chemically reacting systems in highly non-ideal environments is critical to many fields of science and technology, including solvation, nanoporous materials, catalyst design, combustion and propulsion science, shock physics and many more. A method with recent success in predicting the equilibrium behaviour of reactions under non-ideal conditions is the reaction ensemble Monte Carlo method (RxMC). RxMC has been applied to reactions… Expand
Reaction Ensemble Monte Carlo Simulation of Xylene Isomerization in Bulk Phases and under Confinement.
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