Adsorption behaviour of polyelectrolytes on calcium fluoride. Part II: Molecular modeling of the adsorption behaviour

J. H. Ter Horst*, K. E. Wong Fong Sang, C. H. De Vreugd, R. M. Geertman, Geert-Jan Witkamp, G. M. Van Rosmalen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Molecular modeling techniques were used to find an explanation for the observed adsorption behaviour of polyelectrolytes on CaF2. The adsorption energies of polyacrylate (PA) and polymaleate (PM) on calcium fluoride (CaF2) were calculated at different pH values. It was found that the adsorption energy becomes less negative at higher pH values, indicating that the surface concentration plateau value of the polyelectrolytes decreases with increasing pH. This finding is in agreement with the observations.

Original languageEnglish (US)
Pages (from-to)273-284
Number of pages12
JournalColloids and Surfaces A: Physicochemical and Engineering Aspects
Volume154
Issue number3
DOIs
StatePublished - Aug 31 1999

Keywords

  • Adsorption
  • Adsorption energy
  • Calcium fluoride
  • Molecular modeling
  • Polyelectrolytes

ASJC Scopus subject areas

  • Surfaces and Interfaces
  • Physical and Theoretical Chemistry
  • Colloid and Surface Chemistry

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