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Computer simulation of calcite growth inhibition: A study of monophosphonate interaction with calcite

Ojo, SA; Slater, B; Catlow, CRA; (2002) Computer simulation of calcite growth inhibition: A study of monophosphonate interaction with calcite. MOLECULAR SIMULATION , 28 (6-7) 591 - 606. 10.1080/08927020290030152.

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Abstract

We have performed atomistic surface simulations of the interaction of monophosphonate growth inhibitor ions with the planar and obtuse stepped {10 (1) over bar4} surfaces of calcium carbonate. We show that phosphonate inhibitor ions have a smaller adsorption energy on the planar {10 (1) over bar4} surface compared to the obtuse stepped {10 (1) over bar4} surface in accordance with experiments and that the binding energy of the inhibitor with the surface is dominated by electrostatic forces. We find that replacement processes which simulate the irreversible incorporation of monophospbonate ions at terrace and step sites are energetically more favourable than those calculated for the diphosphonate ion. The inhibition mechanism proposed to operate for the deprotonated monophosphonate/calcite system is via the binding or incorporation of monophosphonate ions to the calcite obtuse step sites and kink sites thus slowing step flow and thereby destroying and/or delaying the formation of potential kink sites and step assembly.

Type:Article
Title:Computer simulation of calcite growth inhibition: A study of monophosphonate interaction with calcite
Location:UNIV READING, READING, ENGLAND
DOI:10.1080/08927020290030152
Keywords:calcite, inhibition, monophosphonate ions, ATOMIC-FORCE MICROSCOPE, CRYSTAL-GROWTH, BARITE CRYSTALS, OXIDE SURFACES, DYNAMICS, PRECIPITATION, DISSOLUTION, MECHANISMS, ARAGONITE, INTERFACE
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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