Title

A continuum hard-sphere model of protein adsorption

Authors

Authors

C. Finch; T. Clarke;J. J. Hickman

Comments

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Abbreviated Journal Title

J. Comput. Phys.

Keywords

Protein adsorption; Biomaterials; Brownian dynamics; Computational fluid; dynamics; Continuum; Random sequential adsorption; PARTICLE DEPOSITION; MOLECULAR-DYNAMICS; SIMULATION; KINETICS; SURFACE; BIOMATERIALS; Computer Science, Interdisciplinary Applications; Physics, Mathematical

Abstract

Protein adsorption plays a significant role in biological phenomena such as cell-surface interactions and the coagulation of blood. Two-dimensional random sequential adsorption (RSA) models are widely used to model the adsorption of proteins on solid surfaces. Continuum equations have been developed so that the results of RSA simulations can be used to predict the kinetics of adsorption. Recently, Brownian dynamics simulations have become popular for modeling protein adsorption. In this work a continuum model was developed to allow the results from a Brownian dynamics simulation to be used as the boundary condition in a computational fluid dynamics (CFD) simulation. Brownian dynamics simulations were used to model the diffusive transport of hard-sphere particles in a liquid and the adsorption of the particles onto a solid surface. The configuration of the adsorbed particles was analyzed to quantify the chemical potential near the surface, which was found to be a function of the distance from the surface and the fractional surface coverage. The near-surface chemical potential was used to derive a continuum model of adsorption that incorporates the results from the Brownian dynamics simulations. The equations of the continuum model were discretized and coupled to a CFD simulation of diffusive transport to the surface. The kinetics of adsorption predicted by the continuum model closely matched the results from the Brownian dynamics simulation. This new model allows the results from mesoscale simulations to be incorporated into micro-or macro-scale CFD transport simulations of protein adsorption in practical devices. (C) 2012 Elsevier Inc. All rights reserved.

Journal Title

Journal of Computational Physics

Volume

244

Publication Date

1-1-2013

Document Type

Article

Language

English

First Page

212

Last Page

222

WOS Identifier

WOS:000319456900013

ISSN

0021-9991

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