Molecular modeling of intermolecular and intramolecular excluded volume interactions for polymers at interfaces

M. Charlaganov, F.A.M. Leermakers

Research output: Contribution to journalArticleAcademicpeer-review

10 Citations (Scopus)

Abstract

A hybrid modeling approach is proposed for inhomogeneous polymer solutions. The method is illustrated for the depletion problem with polymer chains up to N=103 segments in semidilute solutions and good solvent conditions. In a three-dimensional volume, a set of freely jointed chains is considered for which the translational degrees of freedom are sampled using a coarse grained Monte Carlo simulation and the conformational degrees of freedom of the chains are computed using a modified self-consistent field theory. As a result, both intramolecular and intermolecular excluded volume effects are accounted for, not only for chains near the surface, but in the bulk as well. Results are consistent with computer simulations and scaling considerations. More specifically, the depletion thickness, which is a measure for the bulk correlation length, scales as d~J-0.75 and converges to the mean field result in the concentrated regime
Original languageEnglish
Article number244115
Number of pages7
JournalJournal of Chemical Physics
Volume131
Issue number24
DOIs
Publication statusPublished - 2009

Keywords

  • mixtures
  • colloids
  • surface

Fingerprint Dive into the research topics of 'Molecular modeling of intermolecular and intramolecular excluded volume interactions for polymers at interfaces'. Together they form a unique fingerprint.

  • Cite this