Chemical Reaction Equilibrium and Space-Dependent Self-Diffusion for Dimerization Reactions in Carbon-like Slit and Cylindrical Nanopores: Insight from Molecular-Level Simulations

0355474 - ÚCHP 2011 CN eng C - Conference Paper (international conference)
Lísal, Martin - Předota, Milan - Aim, Karel
Chemical Reaction Equilibrium and Space-Dependent Self-Diffusion for Dimerization Reactions in Carbon-like Slit and Cylindrical Nanopores: Insight from Molecular-Level Simulations.
Book of Abstracts. 2010, s. 110. ISBN N.
[International Conference on Properties and Phase Equilibria for Product and Process Design PPEPPD 2010 /20./. Suzhou (CN), 16.05.2010-21.05.2010]
Institutional research plan: CEZ:AV0Z40720504
Keywords : molecular simulations * chemical reaction equilibria * nanopores
Subject RIV: CF - Physical ; Theoretical Chemistry
http://www.ppeppd2010.cn/

We present a molecular-level study of the effects of confinement on chemical reaction equilibrium and self-diffusion in slit and cylindrical nanopores. We first use the Reaction Ensemble Monte Carlo (RxMC) method to investigate the effects of temperature, pore geometry, bulk pressure, and capillary condensation on a dimerization reaction that mimics the nitric oxide dimerization reaction, 2.NO=(NO)2, in carbon-like slit and cylindrical nanopores in equilibrium with a vapor reservoir. After determining the reaction equilibrium concentrations in the nanopore phase from RxMC simulations, we use molecular dynamics to determine space-dependent self-diffusion coefficients of fluid mixtures with concentrations matching the final average concentrations from the RxMC simulations. We discuss correlations between the space dependent self-diffusion coefficients and density profiles within the nanopores.
Permanent Link: http://hdl.handle.net/11104/0194234