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.
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Smith, W.R., Lísal, M., Brennan, J.K. (2006). Effects of Confinement on Chemical Reaction Equilibrium in Nanoporous Materials. In: Gavrilova, M.L., et al. Computational Science and Its Applications - ICCSA 2006. ICCSA 2006. Lecture Notes in Computer Science, vol 3984. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11751649_82
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DOI: https://doi.org/10.1007/11751649_82
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-34079-9
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