Abstract—Numerical simulations are developed and applied
to analyze the dynamics of dilute colloidal suspensions of
molecular nano-particles in dilute solutions flowing in
confining pore channels, subject to hydrodynamic forces, and
Brownian motion. The numerical simulations are developed by
deriving appropriate algorithms based in Jeffery formalism (in
3D) for the particle dynamics. A theoretical model is
intensively developed to treat a number of basic ingredients for
the simulation algorithms for the pore channels, in particular
the dynamic restitution of the nano-particles due to their
diffusive collisions at the pore boundaries, the appropriate
boundary conditions flow at atomically rough solid boundaries,
and the influence of Brownian dynamics in the colloidal
suspensions. These and other ingredients for the numerical
codes are designed to calculate rigorously and efficiently the
PDF distributions for the molecular-particles under
equilibrium dynamics. The PDF distributions for the
orientations of these particles are calculated by applying the
numerical simulations. This procedure also permits calculating
the nematic order parameters for the colloidal suspensions on a
nano scale in 3D. The calculations of the PDF distributions and
nematic order parameters are carried out for diverse species of
molecular nano-particles, to investigate the influence of their
varying forms from rod-like to ellipsoidal with corresponding
diffusion rates.
Index Terms—Computer simulation, colloidal suspension
particles, ellipsoidal like particles, rod like particles, three
dimensional spatial frames.
A. Hijaziand A. Atwi are with the Department of Physics, Faculty of
Science I, Lebanese University, Hadat-Beirut, Lebanon (e-mail:
abhijaz@ul.edu.lb, atwiali-23@hotmail.com: corresponding author).
A. Khater is with the Institut des Molécules et Matériaux du Mans
(IMMM, MR6283), Université du Maine,F-72085 Le Mans, France(e-mail:
antoine.khater@univ-lemans.fr).
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Cite:A. Hijazi, A. Atwi, and A. Khater, "Theoretical and Numerical Calculations for the Dynamics of Dilute Colloidal Suspensions of Molecular Particles inside Mesopores," International Journal of Computer Theory and Engineering vol. 6, no. 5, pp. 401-406, 2014.
