Advanced search
Start date
Betweenand
Related content
(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

Full text
Author(s):
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]
Total Authors: 8
Affiliation:
[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
Total Affiliations: 5
Document type: Journal article
Source: Journal of Physical Chemistry C; v. 124, n. 32, p. 17655-17674, AUG 13 2020.
Web of Science Citations: 0
Abstract

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)

FAPESP's process: 13/07793-6 - CEPIV - Center for Teaching, Research and Innovation in Glass
Grantee:Edgar Dutra Zanotto
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC