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Molecular dynamics simulations of the incorporation of Mg2+, Cd2+ and Sr2+ at calcite growth steps: Introduction of a SrCO3 potential model

De Leeuw, NH; Harding, JH; Parker, SC; (2002) Molecular dynamics simulations of the incorporation of Mg2+, Cd2+ and Sr2+ at calcite growth steps: Introduction of a SrCO3 potential model. MOLECULAR SIMULATION , 28 (6-7) 573 - 589. 10.1080/08927020290030143.

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Abstract

Molecular dynamics simulations were used to model the incorporation of magnesium, cadmium and strontium ions at two stepped (10 (1) over bar4) surfaces of the calcium carbonate polymorph calcite. The potential model used in the simulations was derived to reproduce experimental enthalpies of CaCO3, MgCO3, CdCO3 and SrCO3 formation and dissolution and the effect of solvent was modelled by the addition of a layer of water molecules. From the calculated energies we expect that, in a solution containing all four cations, MgCO3 and SrCO3 grow onto the calcite steps in preference to CdCO3 and especially CaCO3. Growth of complete rows of MgCO3 and CdCO3 occurs at either step edge. while growth of a row of SrCO3 at the acute edge releases a large amount of energy (-420 kJ mol(-1)),which should, therefore. be the preferential step for incorporation of complete SrCO3 edges.

Type:Article
Title:Molecular dynamics simulations of the incorporation of Mg2+, Cd2+ and Sr2+ at calcite growth steps: Introduction of a SrCO3 potential model
Location:UNIV READING, READING, ENGLAND
DOI:10.1080/08927020290030143
Keywords:calcite, computer simulation, impurities, growth, inhibition, SCANNING FORCE MICROSCOPY, ATOMISTIC SIMULATION, SURFACE-STRUCTURE, WATER INTERFACE, CONTINUOUS PRECIPITATION, DISSOLUTION KINETICS, CARBONATE POLYMORPHS, COMPUTER-SIMULATION, ORGANIC-MATTER, CACO3
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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