Publication: Effects of Confinement on Chemical Reaction Equilibrium in Nanoporous Materials

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Title	Effects of Confinement on Chemical Reaction Equilibrium in Nanoporous Materials
Authors/Editors*	W.R. Smith, M. Lisal, J.K. Brennan
Where published*	Proc. International Conference on Computational Science and its Applications 2006, Lecture Notes in Computer Science 3984
How published*	Proceedings
Year*	2006
Volume
Number
Pages	743-751
Publisher	Springer-Verlag
Keywords
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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.