Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system.

@article{Hansen2005ReactiveMC,
  title={Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system.},
  author={Niels Erik Hansen and Sven Jakobtorweihen and Frerich J. Keil},
  journal={The Journal of chemical physics},
  year={2005},
  volume={122 16},
  pages={164705}
}
The influence of silicalite-1 pores on the reaction equilibria and the selectivity of the propene metathesis reaction system in the temperature range between 300 and 600 K and the pressure range from 0.5 to 7 bars has been investigated with molecular simulations. The reactive Monte Carlo (RxMC) technique was applied for bulk-phase simulations in the isobaric-isothermal ensemble and for two phase systems in the Gibbs ensemble. Additionally, Monte Carlo simulations in the grand-canonical ensemble… CONTINUE READING