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

Ali Atwi, Antoine Khater, Abbas Hijazi

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3 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1009-1013
Number of pages5
JournalCentral European Journal of Chemistry
Issue number5
Publication statusPublished - 2010
Externally publishedYes



  • Biophysics
  • Colloidal suspensions
  • Numerical simulations

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

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