Nonrandom adsorption of polyelectrolyte chains on finite regularly charged surfaces

J Comput Chem. 2013 May 30;34(14):1198-209. doi: 10.1002/jcc.23238. Epub 2013 Feb 5.

Abstract

Adsorption phenomena are relevant in a wide variety of subjects, from biophysics to technological applications. Different aspects, such as molecular recognition, multilayer deposition, and dynamics of polymer adsorption have been addressed. The methodologies used range from analytical and numerical methods to molecular dynamics or Monte Carlo simulations. In this work, a coarse-grained model is used to explore the adsorption of charged backbones to oppositely charged regions of a surface. These regions encompass those small enough to prevent complete adsorption, but extend to surfaces sufficiently large to promote adsorption with minimal effect on the three-dimensional conformation in bulk. Apart from the different surface areas explored, variations on the surface charge density, polyelectrolyte chain length, and chain stiffness were also considered. The degree of compaction of the polyelectrolyte, on adsorption, is different from that found in the bulk. Also, results indicate an nonuniform adsorption pattern on regularly charged surfaces.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adsorption
  • Models, Chemical
  • Molecular Conformation
  • Molecular Dynamics Simulation
  • Monte Carlo Method
  • Polymers / chemistry*
  • Static Electricity
  • Surface Properties

Substances

  • Polymers