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

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Central European Journal of Chemistry

Abstract

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.

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Authors and Affiliations

  1. Laboratory of Condensed Matter Physics, UMR 6087 CNRS, University of Maine, F-72085, Le Mans, France

    Ali Atwi & Antoine Khater

  2. Department of Physics, Faculty of Science I, Lebanese University, Hadath-Beirut, Lebanon

    Abbas Hijazi

Authors
  1. Ali Atwi
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  2. Antoine Khater
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  3. Abbas Hijazi
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Corresponding author

Correspondence to Antoine Khater.

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Atwi, A., Khater, A. & Hijazi, A. Three-dimensional Monte Carlo simulations of the dynamics of macromolecular particles in solutions flowing in mesopores. cent.eur.j.chem. 8, 1009–1013 (2010). https://doi.org/10.2478/s11532-010-0085-0

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  • DOI: https://doi.org/10.2478/s11532-010-0085-0

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