Three-dimensional Monte Carlo simulations of the dynamics of macromolecular particles in solutions flowing in mesopores

Numerical simulations are developed to calculate the dynamic equilibrium probability distribution functions (PDF) for macromolecular rod-like particles suspended in a fluid under hydrodynamic flow inside mesopores. The simulations take into account the effects of Brownian and hydrodynamic forces act...

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Published in:Central European Journal of Chemistry 2010-10, Vol.8 (5), p.1009-1013
Main Authors: Atwi, Ali, Khater, Antoine, Hijazi, Abbas
Format: Article
Language:English
Subjects:
Biochemistry
Biological and Medical Physics
Biophysics
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Colloidal suspensions
Computational fluid dynamics
Computer simulation
Dynamics
Fluid flow
Geochemistry
Mathematical analysis
Mathematical models
Monte Carlo methods
Numerical simulations
Research Article
Three dimensional
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cited_by cdi_FETCH-LOGICAL-c486t-74f451e2d4ce233de5b4103ca73c70a260f487df6bcf4520e550ee1b45589183
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Hijazi, Abbas
description Numerical simulations are developed to calculate the dynamic equilibrium probability distribution functions (PDF) for macromolecular rod-like particles suspended in a fluid under hydrodynamic flow inside mesopores. The simulations take into account the effects of Brownian and hydrodynamic forces acting on the particles, as well as diffusive collisions of the particles with the solid surface boundaries. An algorithm is developed for this purpose based on Jeffery’s equations for the dynamics of ellipsoidal objects in bulk fluids, and on a mechanism of restitution for the diffusive collisions. The results are presented with a focus on the depletion layer next to two types of solid boundaries, ideally flat and rough. They demonstrate the significance of numerical simulations in 3D compared to previous results based on a 2D approach. In particular, we are able to obtain a complete topography for the PDFs segmented as a hierarchy in the depletion layer.
doi_str_mv 10.2478/s11532-010-0085-0
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source De Gruyter Open Access Journals; Alma/SFX Local Collection
subjects Biochemistry
Biological and Medical Physics
Biophysics
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Colloidal suspensions
Computational fluid dynamics
Computer simulation
Dynamics
Fluid flow
Geochemistry
Mathematical analysis
Mathematical models
Monte Carlo methods
Numerical simulations
Research Article
Three dimensional
title Three-dimensional Monte Carlo simulations of the dynamics of macromolecular particles in solutions flowing in mesopores
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