Adsorption of Polyelectrolytes

Abstract

This chapter presents a modeling method of the simulation of polyelectrolyte adsorption onto a charged surface using OCTA SUSHI. SUSHI employs a self-consistent field (SCF) described by a continuum-type model. Input parameters (such as the unit of length, the coefficient of Poisson’s equation, and the graft density of charged segments) are determined by substituting a lattice model of a discrete-type SCF. Examples of a linear-type homopolymer model in which electric charges are equally allocated to all segments are simulated. The effects of the segment charge, added salt concentration, and the surface interaction parameters on the adsorbed amount of polyelectrolyte are studied. The SUSHI simulation well reproduces the results of the discrete-type SCF reported by van de Steeg et al. SUSHI can easily handle not only polymer chains in which monomer arrangements of ionic and nonionic monomers differ but also polymer chains having different branches, such as comb- and star-shaped polymer chains, as well as a wide range of simulations other than the one introduced in this chapter.