Title

A Continuum Hard-Sphere Model Of Protein Adsorption

Keywords

Biomaterials; Brownian dynamics; Computational fluid dynamics; Continuum; Protein adsorption; Random sequential adsorption

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. © 2012 Elsevier Inc.

Publication Date

7-1-2013

Publication Title

Journal of Computational Physics

Volume

244

Number of Pages

212-222

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1016/j.jcp.2012.07.034

Socpus ID

84878522221 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84878522221

This document is currently not available here.

Share

COinS