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Titolo:
Surface-water interactions in the dolomite problem
Autore:
de Leeuw, NH; Parker, SC;
Indirizzi:
Univ Reading, Dept Chem, Reading RG6 6AD, Berks, England Univ Reading Reading Berks England RG6 6AD eading RG6 6AD, Berks, England Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England Univ Bath Bath Avon England BA2 7AY ept Chem, Bath BA2 7AY, Avon, England
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 15, volume: 3, anno: 2001,
pagine: 3217 - 3221
SICI:
1463-9076(2001)3:15<3217:SIITDP>2.0.ZU;2-E
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATION; ATOMISTIC SIMULATION; CALCITE SURFACES; ENERGIES; IKAITE; GROWTH; CACO3; MGO;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
29
Recensione:
Indirizzi per estratti:
Indirizzo: de Leeuw, NH Univ Reading, Dept Chem, Reading RG6 6AD, Berks, England UnivReading Reading Berks England RG6 6AD D, Berks, England
Citazione:
N.H. de Leeuw e S.C. Parker, "Surface-water interactions in the dolomite problem", PHYS CHEM P, 3(15), 2001, pp. 3217-3221

Abstract

Atomistic computer modelling methods are used to investigate the effect ofthe strong magnesium-water interaction on the crystal growth of dolomite MgCa(CO3)(2). We find that the main dolomite cleavage plane under aqueous conditions is less stable than its counterparts in either pure calcite CaCO3 or magnesite MgCO3. Molecular dynamics simulations of the incorporation of CaCO3 and MgCO3 at calcite growth steps show that, on thermodynamic grounds, magnesium is easily incorporated into a growing calcite crystal, but willthen inhibit incorporation of further calcium, which is required for dolomite formation. In addition, segregation of surface magnesium ions into the bulk calcite crystal is energetically unfavourable when the surface is hydrated, but will occur if the water is removed. However, incorporation of magnesium into the bulk crystal of ikaite, a calcium carbonate hexahydrate andprecursor of calcite, is energetically feasible and highly site specific, with an optimum uptake of 50% magnesium. Hence, we suggest that hydrous Ca-Mg carbonate phases may be successful as precursors in the laboratory preparation of dolomite.

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Documento generato il 27/09/20 alle ore 12:38:33