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Computational chemistry approach to explain stearic acid adsorption on calcite surface and experimental support

TolgaDepci, Metin Ucurum, KeithA.Prisbrey

The objective of this studywas to clarify stearic acid adsorptionmechanisms on calcite, and to optimize adsorption conditions in terms of economical and technical issues. The procedure was to combine molecular dynamics simulationswith adsorption tests andwith subsequent hydrophobicity, FTIR, Raman, brightness,DTA/TGA, zeta potential, and other characterization. Theresults showthatwithout intensive stir-ring, stearic acid did not spontaneously contact and adsorb.The benefits included improve calcite applications as filler, andmake a value-added calcite product.