Boëder PDF Brownian simulations for macromolecular rod-like particles near uneven solid surfaces

Abbas Hijazi, Antoine Khater

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

A molecular dynamics simulation is presented to calculate the Probability Distribution Functions (PDF) for the spatial positions and angular orientations of macromolecular rod-like particles in dilute solutions, under hydrodynamic flow, in the vicinity of uneven solid boundaries. The Brownian and hydrodynamic restitution model for ideally flat surfaces is generalized to simulate the diffusive collisions between the macromolecular particles and an uneven solid surface. Two types of uneven surfaces are particularly considered: the periodic grating and the random rough, with characteristic profiles of heights and lateral variations. Different from ideally flat surfaces, the simulation results demonstrate that uneven surfaces have characteristic depletion layers, and characteristic and variable PDF. This is the case under varying conditions of hydrodynamic flow, Brownian movement and diffusive collisions. These characteristics uniquely identify Boeder PDF signatures for the uneven surface topography.

Original languageEnglish
Pages (from-to)3409-3416
Number of pages8
JournalEuropean Polymer Journal
Volume44
Issue number11
DOIs
Publication statusPublished - Nov 2008
Externally publishedYes

Fingerprint

probability distribution functions
solid surfaces
Probability distributions
Distribution functions
rods
hydrodynamics
Hydrodynamics
flat surfaces
Brownian movements
simulation
collisions
Brownian movement
Surface topography
topography
depletion
signatures
gratings
Molecular dynamics
molecular dynamics
profiles

Keywords

  • Boeder PDF
  • Complex fluids
  • Mesopore nanotechnology
  • Numerical simulations
  • Uneven surfaces

ASJC Scopus subject areas

  • Polymers and Plastics
  • Physics and Astronomy(all)
  • Organic Chemistry

Cite this

Boëder PDF Brownian simulations for macromolecular rod-like particles near uneven solid surfaces. / Hijazi, Abbas; Khater, Antoine.

In: European Polymer Journal, Vol. 44, No. 11, 11.2008, p. 3409-3416.

Research output: Contribution to journalArticle

Hijazi, Abbas ; Khater, Antoine. / Boëder PDF Brownian simulations for macromolecular rod-like particles near uneven solid surfaces. In: European Polymer Journal. 2008 ; Vol. 44, No. 11. pp. 3409-3416.
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