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

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]

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

• 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
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs