Three dimensional simulation dynamics for the dilute colloidal suspensions of rod-like polymer particles flowing in the bulk and near solid boundaries

Ali Atwi, Antoine Khater, Abbas Hijazi

Research output: Contribution to journalArticle

Abstract

Numerical simulations and algorithms are developed to analyze the dynamics of rigid rod-like polymer particles. We developed a theoretical model based on the equations of Jeffrey for the dynamics of rigid polymer particles in fluids and the molecular dynamics by mechanical restitution for the diffusive collisions of the particles at the solid boundaries. The simulations are developed to calculate the dynamic equilibrium probability distribution functions (PDF) distributions for rod-like polymer particles in colloidal suspensions in a fluid under hydrodynamic flow inside pores with solid boundaries. They are carried out for idealized atomically flat and the realistic rough surface boundaries. To accomplish this, we investigate the influence of the surface roughness on the choice of the hydrodynamic boundary conditions. The simulation results for the PDF distributions for the spatial positions and orientations of rod-like polymer particles are calculated, over several orders of magnitude of the rotational Peclet number. They demonstrate the importance and significance of modeling in a three-dimensional spatial frame as compared to the simulation results over a two-dimensional spatial frame. In particular we are able to produce a complete topography for the PDF distributions segmented as a hierarchy in the depletion layer by covering a complete range of orientations in 3D spatial frames. These simulations permit to calculate the nematic order parameter over its tensorial representation for the colloidal suspensions of rod-like polymer particles locally, and throughout the pore space including the depletion layer. Our results for the nematic order parameter are hence innovating and represent a new input for these systems.

Original languageEnglish
Pages (from-to)1171-1181
Number of pages11
JournalMacromolecular Research
Volume21
Issue number11
DOIs
Publication statusPublished - Nov 2013
Externally publishedYes

Fingerprint

Suspensions
Polymers
Probability distributions
Computer simulation
Distribution functions
Hydrodynamics
Peclet number
Fluids
Topography
Molecular dynamics
Surface roughness
Boundary conditions

Keywords

  • colloidal suspension
  • numerical simulation
  • rod-like polymer
  • three-dimensional spatial frame

ASJC Scopus subject areas

  • Organic Chemistry
  • Materials Chemistry
  • Polymers and Plastics
  • Chemical Engineering(all)

Cite this

Three dimensional simulation dynamics for the dilute colloidal suspensions of rod-like polymer particles flowing in the bulk and near solid boundaries. / Atwi, Ali; Khater, Antoine; Hijazi, Abbas.

In: Macromolecular Research, Vol. 21, No. 11, 11.2013, p. 1171-1181.

Research output: Contribution to journalArticle

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