Mineralization and growth is the central to the study of biological and biomimetic materials. Many experiments investigated nanometer-sized mineral particles self-assemble under the mediation of natural biomolecules or synthetic polymers, but the knowledge of atomic detail at mineral-bio(polymers) interfaces is still obscure. We study the interaction between polystyrene sulfonate (PSS) and calcite surfaces by applying molecular dynamics simulation. The adsorption behavior of short oligomer of PSS on calcite (001) and (104) surfaces is strongly dependent on the arrangement of the ions in the surfaces, the solvation water layers, and hydrogen bonds between polymers and interfacial water. Free energy calculations show the distinct binding modes and adsorption strength of sulfonate group on calcite surfaces. These results confirm that the polar calcite (001) surface could be stabilized by tight binding of PSS, which had been observed in experiments of calcite crystal growth in PSS solution.

Preferable binding of polystyrene sulfonate on calcite surfaces

244th National Meeting (2012)

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