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

Ali Atwi, Antoine Khater, Abbas Hijazi

Research output: Contribution to journalArticle

3 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1009-1013
Number of pages5
JournalCentral European Journal of Chemistry
Volume8
Issue number5
DOIs
Publication statusPublished - 2010
Externally publishedYes

Fingerprint

Hydrodynamics
Fluids
Computer simulation
Topography
Probability distributions
Distribution functions
Monte Carlo simulation

Keywords

  • Biophysics
  • Colloidal suspensions
  • Numerical simulations

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

Cite this

Three-dimensional Monte Carlo simulations of the dynamics of macromolecular particles in solutions flowing in mesopores. / Atwi, Ali; Khater, Antoine; Hijazi, Abbas.

In: Central European Journal of Chemistry, Vol. 8, No. 5, 2010, p. 1009-1013.

Research output: Contribution to journalArticle

@article{51be01f7a2344f768977598a835ab018,
title = "Three-dimensional Monte Carlo simulations of the dynamics of macromolecular particles in solutions flowing in mesopores",
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.",
keywords = "Biophysics, Colloidal suspensions, Numerical simulations",
author = "Ali Atwi and Antoine Khater and Abbas Hijazi",
year = "2010",
doi = "10.2478/s11532-010-0085-0",
language = "English",
volume = "8",
pages = "1009--1013",
journal = "Central European Journal of Chemistry",
issn = "1895-1066",
publisher = "Central European Science Journals",
number = "5",

}

TY - JOUR

T1 - Three-dimensional Monte Carlo simulations of the dynamics of macromolecular particles in solutions flowing in mesopores

AU - Atwi, Ali

AU - Khater, Antoine

AU - Hijazi, Abbas

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

KW - Biophysics

KW - Colloidal suspensions

KW - Numerical simulations

UR - http://www.scopus.com/inward/record.url?scp=77956434285&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77956434285&partnerID=8YFLogxK

U2 - 10.2478/s11532-010-0085-0

DO - 10.2478/s11532-010-0085-0

M3 - Article

AN - SCOPUS:77956434285

VL - 8

SP - 1009

EP - 1013

JO - Central European Journal of Chemistry

JF - Central European Journal of Chemistry

SN - 1895-1066

IS - 5

ER -