Effects of confinement on chemical reaction equilibrium in nanoporous materials

  • Authors:

  • William R. Smith;Martin Lísal;John K. Brennan

  • Affiliations:

  • Faculty of Science, University of Ontario Institute of Technology, Oshawa, ON, Canada;,E. Hála Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Prague 6, Czech Republic;U.S. Army Research Laboratory, Weapons and Materials Research Directorate, MD, U.S.A.

  • Venue:
  • ICCSA'06 Proceedings of the 2006 international conference on Computational Science and Its Applications - Volume Part V
  • Year:
  • 2006

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Abstract

We present a molecular-level simulation study of the effects of confinement on chemical reaction equilibrium in nanoporous materials. We use the Reaction Ensemble Monte Carlo (RxMC) method to investigate the effects of temperature, nanopore size and capillary condensation on the nitric oxide dimerization reaction in a model carbon slit nanopore in equilibrium with a bulk reservoir. We analyze the effects of the temperature, nanopore width and capillary condensation on the reaction equilibrium with respect to the reaction conversion and fluid structure.