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Titolo:
Understanding nucleation and growth using computer simulation
Autore:
Ojo, SA; Whitmore, L; Slater, B; Catlow, CRA;
Indirizzi:
Royal Inst Great Britain, Davy Faraday Res Lab, London W1S 4BS, England Royal Inst Great Britain London England W1S 4BS London W1S 4BS, England
Titolo Testata:
SOLID STATE SCIENCES
fascicolo: 7, volume: 3, anno: 2001,
pagine: 821 - 826
SICI:
1293-2558(200110/11)3:7<821:UNAGUC>2.0.ZU;2-A
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTERATOMIC POTENTIALS; FINE-STRUCTURES; CALCITE; ZEOLITES; SURFACES; INTERFACES; DYNAMICS; STEPS;
Keywords:
computer simulations; calcite; zeolite;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
21
Recensione:
Indirizzi per estratti:
Indirizzo: Slater, B Royal Inst Great Britain, Davy Faraday Res Lab, 21 Albemarle St,London W1S 4BS, England Royal Inst Great Britain 21 Albemarle St London England W1S 4BS
Citazione:
S.A. Ojo et al., "Understanding nucleation and growth using computer simulation", SOLID ST SC, 3(7), 2001, pp. 821-826

Abstract

Atomistic simulation has been used to examine two distinct problems: (1) the growth of calcium carbonate and how growth inhibitors may operate at theatomic scale and (2) the external surface properties of a zeolite and how these influence the transport of reactants or products at the surface. In the first study we have examined how the class of monophosphonate growth inhibitors disturbs the assembly of calcite at a growing surface. We show thata retarding growth inhibition mechanism is that of kink-blocking, where the poison irreversibly binds to a kink site preventing kink-kink annihilation or step assembly in the vicinity of the impurity. Secondly, we show that two models proposed by Terasaki (O. Terasaki, J. Elec. Micro. 43 (1994) 337), are stable and provide an external surface with characteristic steric and chemical properties. To assess the question of transport, we used a probemolecule of benzene to navigate the energy barrier that separates the external surface and internal surface. We find that the barrier is smaller thanthat in bulk which suggests that for molecules with relatively small kinetic radii, the rate determining step in the transport process will be in thehost medium or crystal bulk. (C) 2001 Editions scientifiques et medicales. Elsevier SAS. All rights reserved.

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Documento generato il 11/07/20 alle ore 14:37:23