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Description
| - A molecular-level simulation study of the effects of confinement on chemical reaction equilibrium and diffusion in both slit and cylindrical nanopores is presented. First, the reaction ensemble Monte Carlo (RxMC) method is implemented to investigate the effects of nanopore size and geometry, and bulk pressure on the model dimerisation reaction, 2AOB, in slit and cylindrical nanopores in equilibrium with a vapour-phase reservoir. After determining the reaction equilibrium concentrations in the nanopore phase from RxMC simulations, canonical molecular dynamics (MD) is implemented to study the diffusion of fluid mixtures with concentrations matching the final average concentrations from the RxMC simulations. The canonical MD imulations mimic a diffusion-limited reacting system, where it is assumed that the reaction rates are very fast relative to the diffusion, and therefore assumed that chemical equilibrium is effectively maintained and unperturbed at all times in the system. The diffusion is analysed in terms of the overall and space-dependent mean-square displacement and corresponding self-diffusion coefficients.
- A molecular-level simulation study of the effects of confinement on chemical reaction equilibrium and diffusion in both slit and cylindrical nanopores is presented. First, the reaction ensemble Monte Carlo (RxMC) method is implemented to investigate the effects of nanopore size and geometry, and bulk pressure on the model dimerisation reaction, 2AOB, in slit and cylindrical nanopores in equilibrium with a vapour-phase reservoir. After determining the reaction equilibrium concentrations in the nanopore phase from RxMC simulations, canonical molecular dynamics (MD) is implemented to study the diffusion of fluid mixtures with concentrations matching the final average concentrations from the RxMC simulations. The canonical MD imulations mimic a diffusion-limited reacting system, where it is assumed that the reaction rates are very fast relative to the diffusion, and therefore assumed that chemical equilibrium is effectively maintained and unperturbed at all times in the system. The diffusion is analysed in terms of the overall and space-dependent mean-square displacement and corresponding self-diffusion coefficients. (en)
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Title
| - Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions
- Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions (en)
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skos:prefLabel
| - Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions
- Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions (en)
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skos:notation
| - RIV/67985858:_____/13:00398865!RIV14-GA0-67985858
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - I, P(GA13-08651S), P(GA13-09914S)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/67985858:_____/13:00398865
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - molecular dynamics; reaction ensemble Monte Carlo; slit and cylindrical nanopores (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Lísal, Martin
- Předota, Milan
- Brennan, J. K.
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http://linked.open...ain/vavai/riv/wos
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issn
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number of pages
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http://bibframe.org/vocab/doi
| - 10.1080/08927022.2013.797576
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