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dc.contributor.authorAschauer, U.
dc.contributor.authorSpagnoli, Dino
dc.contributor.authorBowen, P.
dc.contributor.authorParker, S.
dc.identifier.citationAschauer, Ulrich and Spagnoli, Dino and Bowen, Paul and Parker, Stephen. 2010. Growth modification of seeded calcite using carboxylic acids: Atomistic simulations. Journal of Colloid and Interface Science. 346 (1): pp. 226-231.

Molecular dynamics simulations were used to investigate possible explanations for experimentallyobserved differences in the growth modification of calcite particles by two organic additives, polyacrylicacid (PAA) and polyaspartic acid (p-ASP). The more rigid backbone of p-ASP was found to inhibit the formationof stable complexes with counter-ions in solution, resulting in a higher availability of p-ASP comparedto PAA for surface adsorption. Furthermore the presence of nitrogen on the p-ASP backbone yieldsfavorable electrostatic interactions with the surface, resulting in negative adsorption energies, in anupright (brush conformation). This leads to a more rapid binding and longer residence times at calcitesurfaces compared to PAA, which adsorbed in a flat (pancake) configuration with positive adsorptionenergies. The PAA adsorption occurring despite this positive energy difference can be attributed to thedisruption of the ordered water layer seen in the simulations and hence a significant entropic contribution to the adsorption free energy. These findings help explain the stronger inhibiting effect on calcite growth observed by p-ASP compared to PAA and can be used as guidelines in the design of additives leading to even more marked growth modifying effects.

dc.subjectCalcium carbonate
dc.subjectAtomistic simulation
dc.subjectPolycarboxylic acids
dc.titleGrowth modification of seeded calcite using carboxylic acids: Atomistic simulations
dc.typeJournal Article
dcterms.source.titleJournal of Colloid and Interface Science

The link to the journal’s home page is: Copyright © 2010 Elsevier B.V. All rights reserved

curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusOpen access
curtin.facultyNanochemistry Research Institute (NRI)
curtin.facultyFaculty of Science and Engineering

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