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General Information
Prof. Wael Badawy
Department of Computing and Information Systems Umm Al Qura University, Canada
I'm happy to take on the position of editor in chief of IJCTE. We encourage authors to submit papers concerning any branch of computer theory and engineering.
IJCTE 2014 Vol.6(5): 401-406 ISSN: 1793-8201
DOI: 10.7763/IJCTE.2014.V6.898

Theoretical and Numerical Calculations for the Dynamics of Dilute Colloidal Suspensions of Molecular Particles inside Mesopores

A. Hijazi, A. Atwi, and A. Khater
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).


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.

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