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Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement

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National Technical University of Athens   

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Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement (EN)
Papadopoulos, GK (EN)
Theodorou, DN (EN)
Sant, M (EN)
journalArticle (EN)
2014-03-01T01:33:09Z
2010 (EN)
The concentration dependence of self-diffusivity is investigated by means of a novel method, extending our previously developed second-order Markov process model to periodic media. Introducing the concept of minimum-crossing surface, we obtain a unique decomposition of the self-diffusion coefficient into two parameters with specific physical meanings. Two case studies showing a maximum in self-diffusivity as a function of concentration are investigated, along with two cases where such a maximum cannot be present. Subsequently, the method is applied to the large cavity pore network of the ITQ-1 (Mobil tWenty tWo, MWW) zeolite for methane (displaying a maximum in self-diffusivity) and carbon dioxide (no maximum), explaining the diffusivity trend on the basis of the evolution of the model parameters as a function of concentration. © 2010 American Institute of Physics. (EN)
Physics, Atomic, Molecular & Chemical (EN)
Methane (EN)
Novel methods (EN)
Unique decomposition (EN)
Concentration dependence (EN)
Markov process model (EN)
Self-diffusion coefficients (EN)
Carbon dioxide (EN)
Discrete event simulation (EN)
Second orders (EN)
self-diffusion (EN)
carbon compounds (EN)
Pore networks (EN)
Concentration (process) (EN)
zeolites (EN)
Periodic media (EN)
Physical meanings (EN)
Model parameters (EN)
Markov processes (EN)
organic compounds (EN)
Diffusion (EN)
Space discretizations (EN)
Two parameter (EN)
Diffusivities (EN)
Self-diffusivity (EN)
Journal of Chemical Physics (EN)
English
AMER INST PHYSICS (EN)
National Technical University of Athens
Digital Library of National Technical University of Athens | Dspace@NTUA
Κεντρική Βιβλιοθήκη Ε.Μ.Π.
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