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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Combined Experimental and Computational Approach toward the Structural Design of Borosilicate-Based Bioactive Glasses

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Autor(es):
Stone-Weiss, Nicholas [1] ; Bradtmueller, Henrik [2] ; Fortino, Mariagrazia [3] ; Bertani, Marco [3] ; Youngman, Randall E. [4] ; Pedone, Alfonso [3] ; Eckert, Hellmut [5, 2] ; Goel, Ashutosh [1]
Número total de Autores: 8
Afiliação do(s) autor(es):
[1] Rutgers State Univ, Dept Mat Sci & Engn, Piscataway, NJ 08854 - USA
[2] Westfalische Wilhelms Univ Munster, Inst Phys Chem, D-48149 Munster - Germany
[3] Univ Modena & Reggio Emilia, Dept Chem & Geol Sci, I-41125 Modena - Italy
[4] Corning Inc, Sci & Technol Div, Corning, NY 14831 - USA
[5] Univ Sao Paulo, Sao Carlos Inst Phys, BR-13566590 Sao Carlos, SP - Brazil
Número total de Afiliações: 5
Tipo de documento: Artigo Científico
Fonte: Journal of Physical Chemistry C; v. 124, n. 32, p. 17655-17674, AUG 13 2020.
Citações Web of Science: 0
Resumo

Transitioning beyond a trial-and-error based approach for the compositional design of next-generation borosilicate-based bioactive glasses requires a fundamental understanding of the underlying compositional and structural drivers controlling their degradation and ion release in vitro and in vivo. Accordingly, the present work combines magic-angle spinning (MAS) NMR techniques, MD simulations, and DFT calculations based on GIPAW and PAW algorithms, to build a comprehensive model describing the short-to-medium-range structure of potentially bioactive glasses in the Na2O-P2O5-B2O3-SiO2 system over a broad compositional space. P2O5 preferentially tends to attract network modifier species, thus resulting in a repolymerization of the silicate network and a restructuring of the borate component. B-11[P-31] and P-31[B-11] dipolar recoupling experiments suggest that the ability of glasses to incorporate P2O5 without phase separation is related to the formation of P-O-B(IV) linkages integrated into the borosilicate glass network. An analogous approach is used for elucidating the local environments of the Na+ network modifiers. This work, along with future studies aimed at elucidating composition-structure-solubility/bioactivity relationships, will lay the foundation for the development of quantitative structure-property relationship (QSPR) models, thus representing a leap forward in the design of functional borosilicate bioactive glasses with controlled ionic release behavior. (AU)

Processo FAPESP: 13/07793-6 - CEPIV - Centro de Ensino, Pesquisa e Inovação em Vidros
Beneficiário:Edgar Dutra Zanotto
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs