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Titolo:
Structure of the (10(1)over-bar4) surfaces of calcite, dolomite and magnesite under wet and dry conditions
Autore:
Wright, K; Cygan, RT; Slater, B;
Indirizzi:
Royal Inst, London W1S 4BS, England Royal Inst London England W1S 4BSRoyal Inst, London W1S 4BS, England Univ Manchester, Dept Earth Sci, Manchester M13 9PL, Lancs, England Univ Manchester Manchester Lancs England M13 9PL M13 9PL, Lancs, England Sandia Natl Labs, Dept Geochem, Albuquerque, NM 87185 USA Sandia Natl Labs Albuquerque NM USA 87185 chem, Albuquerque, NM 87185 USA
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 5, volume: 3, anno: 2001,
pagine: 839 - 844
SICI:
1463-9076(2001)3:5<839:SOT(SO>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATION; ATOMISTIC SIMULATION; POLYMORPHS CALCITE; WATER; MODEL; ADSORPTION; SPECIATION; ARAGONITE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
19
Recensione:
Indirizzi per estratti:
Indirizzo: Wright, K Royal Inst, Albemarle St, London W1S 4BS, England Royal Inst Albemarle St London England W1S 4BS W1S 4BS, England
Citazione:
K. Wright et al., "Structure of the (10(1)over-bar4) surfaces of calcite, dolomite and magnesite under wet and dry conditions", PHYS CHEM P, 3(5), 2001, pp. 839-844

Abstract

Atomistic computer simulation methods have been employed to model the structure of the (10(1) over bar4) surfaces of calcite (CaCO3), dolomite [CaMg(CO3)(2)] and magnesite (MgCO3). Our calculations show that, under anhydrousvacuum conditions, calcite undergoes the greatest degree of surface relaxation with rotation and distortion of the carbonate group accompanied by movement of the calcium ion. The magnesite surface is the least distorted of the three carbonates, with dolomite being intermediate to the two end members. When water molecules are placed on the surface to produce complete monolayer coverage, the surfaces of all three carbonate minerals are stabilized and the amount of relaxation in the surface layers substantially reduced. Of the three phases, dolomite shows the strongest and highest number of interfacial hydrogen bonds between water and the carbonate mineral surface. These calculations suggest that the equilibrium H2O + CO32- reversible arrow HCO3- + OH- will favour the production of hydrogen carbonate ions most strongly for dolomite, less strongly for calcite, and least likely for magnesite.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/10/20 alle ore 01:41:52