Binding of Calcium and Carbonate to Polyacrylates

Gareth A. Tribello, CheeChin Liew, Michele Parrinello

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22 Citations (Scopus)

Abstract

Polyacrylate molecules can be used to slow the growth of calcium carbonate. However, little is known about the mechanism by which the molecules impede the growth rate. A recent computational study (Bulo et al. Macromolecules 2007, 40, 3437) used metadynamics to investigate the binding of calcium to polyacrylate chains and has thrown some light on the coiling and precipitation of these polymers. We extend these simulations to examine the binding of calcium and carbonate to polyacrylate chains. We show that calcium complexed with both carbonate and polyacrylate is a very stable species. The free energies of calcium-carbonate-polyacrylate complexes, with different polymer configurations, are calculated, and differences in the free energy of the binding of carbonate are shown to be due to differences in the amount of steric hindrance about the calcium, which prevents the approach of the carbonate ion.

Original languageEnglish
Pages (from-to)7081-7085
Number of pages5
JournalJournal of Physical Chemistry B
Volume113
Issue number20
DOIs
Publication statusPublished - 21 May 2009

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