Spatial distribution of polyelectrolyte and counterions in nanocapsules: a computer simulation study

Phys Rev E Stat Nonlin Soft Matter Phys. 2006 Feb;73(2 Pt 1):021801. doi: 10.1103/PhysRevE.73.021801. Epub 2006 Feb 27.

Abstract

We study a spatial distribution of polyelectrolyte chains and counterions inside nanometer-size capsules by means of molecular dynamics simulation on the level of a colloidal model in which polyelectrolyte coils are modeled as soft charged spheres. The capsule shell is treated as a semipermeable membrane, impermeable for the polyelectrolyte chains, but allowing free diffusion of solvent molecules and counterions. As a result, counterions leak out from the capsule immersed into a fluid of low ionic strength. This counterion leakage leads to a formation of characteristic polyelectrolyte density profiles with the central plateau and large peaks at the wall. We show that a nonuniform distribution of the inner polyelectrolyte depends on the capsule radius, surface charge, concentration of encapsulated polyelectrolyte, and the volume fraction of capsules.

MeSH terms

  • Adsorption
  • Biomimetic Materials / chemistry*
  • Computer Simulation
  • Diffusion
  • Electrolytes / chemistry*
  • Ions
  • Models, Chemical*
  • Nanostructures / chemistry*
  • Static Electricity

Substances

  • Electrolytes
  • Ions