Statistical thermodynamic theory of grafted polymeric layers

M. A. Carignano, I. Szleifer

Research output: Contribution to journalArticle

109 Citations (Scopus)

Abstract

We present a theoretical approach to study the conformational and thermodynamical properties of grafted polymer layers. The theory is based on the generalization of a meanfield approach previously used to treat chain packing in amphiphilic aggregates. The theory can be used for any chain model, for any mixture of grafted chains and for any quality and type of solvent. The theory is based on finding the probability distribution function (pdf) of chain conformations that is shown to depend on the local osmotic pressure. The equations needed to find the osmotic pressures (and thus the pdf) are a set of nonlinear equations with the chain conformations, surface coverage, and surface geometry as input parameters. The theory is applied to off-lattice and lattice chain models. For the former, excellent agreement is found with molecular dynamic simulations. For the latter, we look at the effect of chain branching on the spatial structure and thermodynamic properties of the grafted layer.

Original languageEnglish
Pages (from-to)5006-5018
Number of pages13
JournalThe Journal of Chemical Physics
Volume98
Issue number6
DOIs
Publication statusPublished - 1 Jan 1993

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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