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Volumn 112, Issue 31, 2008, Pages 11936-11945

Exploring the surface of bioactive glasses: Water adsorption and reactivity

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BIOACTIVE GLASS; CALCIUM; DISSOCIATION; DISSOLUTION; DYNAMICS; EPITAXIAL GROWTH; GLASS; MECHANISMS; MOLECULAR DYNAMICS; NONMETALS; OXYGEN; POSITIVE IONS; QUANTUM CHEMISTRY; REACTION KINETICS; SILICA; SILICATE MINERALS; SILICON; SILICON COMPOUNDS; STRUCTURAL DESIGN; STRUCTURAL OPTIMIZATION;

EID: 49649129424     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp803541j     Document Type: Article
Times cited : (58)

References (87)
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    • With the 2% expansion of the bulk cell and the 14.5 Å elongation of the c parameter, the dimensions of the slab were 11.7 Å × 11.7 Å × 26.2 Å; taking into account the subsequent introduction of H atoms in the bottom layer, this effectively conesponds to a vacuum gap of at least 10 Å between a water molecule adsorbed on the top layer and the periodic image of the H-saturated bottom layer; we have checked that no significant differences resulted when a larger vacuum separation was used
    • With the 2% volume expansion of the bulk cell and the 14.5 Å elongation of the c parameter, the dimensions of the slab were 11.7 Å × 11.7 Å × 26.2 Å; taking into account the subsequent introduction of H atoms in the bottom layer, this effectively conesponds to a vacuum gap of at least 10 Å between a water molecule adsorbed on the top layer and the periodic image of the H-saturated bottom layer; we have checked that no significant differences resulted when a larger vacuum separation was used.
  • 79
    • 33847799605 scopus 로고    scopus 로고
    • B.A., Morrow.; B., A.; Cody, I. A.; Lee, L. S. M. J. Phys. Chem. 1976, (80), 2761.
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    • Tilocca, A.; Cormack, A. N. manuscript in preparation (84) Feuston, B. P.; Garofalini, S. H. J. Appl. Phys. 1990, 68, 4830.
    • Tilocca, A.; Cormack, A. N. manuscript in preparation (84) Feuston, B. P.; Garofalini, S. H. J. Appl. Phys. 1990, 68, 4830.
  • 84
    • 49649085421 scopus 로고    scopus 로고
    • Even though the authors investigate the effect of using two different reaction coordinates, their initial state in both paths is analogous to the one in Figure 7B2 of the present paper, and therefore both their estimated activation energies should be compared with the corresponding value of 0.62 eV obtained for path A in this work. It should be remarked that the method used in the present paper to locate the MEP is independent on the choice of an arbitrary reaction coordinate, and it allows us to better discriminate between alternative reaction paths, with different initial or final states.
    • Even though the authors investigate the effect of using two different reaction coordinates, their initial state in both paths is analogous to the one in Figure 7B2 of the present paper, and therefore both their estimated activation energies should be compared with the corresponding value of 0.62 eV obtained for path A in this work. It should be remarked that the method used in the present paper to locate the MEP is independent on the choice of an arbitrary reaction coordinate, and it allows us to better discriminate between alternative reaction paths, with different initial or final states.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.