Binding Modes and Water-Mediation of Polyelectrolyte Adsorption to a Neutral CaCO₃ Surface.

ABSTRACT: Aqueous polyelectrolytes are effective mineralization inhibitors due to their ability to template onto crystal surfaces and chelate ions in solution. These additives have been shown to alter the morphology of calcium carbonate crystals, making them promising candidates for biological and industrial applications. However, while key to designing more effective mineralization inhibitors, the molecular mechanisms governing the interactions between polyelectrolytes and crystal surfaces remain poorly understood. In this study, we investigate the adsorption of poly(acrylic acid) (PAA) on the dominant calcite (101̅4) cleavage plane using all-atom molecular dynamics simulations. Although the calcite slab is electrostatically neutral, its charge distribution induces a strong electrostatic potential

SUBMITTER: Glisman A 

PROVIDER: S-EPMC11636259 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature