Monte Carlo simulation of polymer adsorption

Christopher J. Rasmussen, Aleksey Vishnyakov, Alexander V. Neimark

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

We developed and employed the incremental gauge cell method to calculate the chemical potential (and thus free energies) of long, flexible homopolymer chains of Lennard-Jones beads with harmonic bonds. The free energy of these chains was calculated with respect to three external conditions: in the zero-density bulk limit, confined in a spherical pore with hard walls, and confined in a spherical pore with attractive pores, the latter case being an analog of adsorption. Using the incremental gauge cell method, we calculated the incremental chemical potential of free polymer chains before and after the globual-random coil transitions. We also found that chains confined in attractive pores exhibit behaviors typical of low temperature physisorption isotherms, such as layering followed by capillary condensation.

Original languageEnglish (US)
Pages (from-to)265-271
Number of pages7
JournalAdsorption
Volume17
Issue number1
DOIs
StatePublished - Feb 2011

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Surfaces and Interfaces

Keywords

  • Chemical potential
  • Flexible chains
  • Gauge cell
  • Lennard-Jones
  • Monte Carlo
  • Polymers

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