New Insight into Mixing Fluoride and Chloride in Bioactive Silicate Glasses

Chen, Xiaojing; Chen, Xiaohui; Pedone, Alfonso; Apperley, David C.; Hill, Robert G.; Karpukhina, Natalia

doi:10.1038/s41598-018-19544-2

Cited by 18 publications

(14 citation statements)

References 37 publications

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“…From EDS analysis, it was also possible to detect Cl on the BG‐2.5Co samples, and it may be originated from the Co precursor, cobalt chloride (CoCl 2 .4H 2 O). Chlorine ions may have been retained by the BG structure during the sol–gel process, coordinated with ions such as Ca 2+ , 46 but could also be related to unreacted cobalt chloride salt. However, further evaluation should be performed to confirm it, and it was not the goal of this work.…”

Section: Discussionmentioning

confidence: 99%

Cobalt‐containing bioactive glass mimics vascular endothelial growth factor A and hypoxia inducible factor 1 function

Laia

Valverde

Barrioni

et al. 2020

J Biomedical Materials Res

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Bioactive glasses (BGs) have shown great potential for tissue regeneration and their composition flexibility allows the incorporation of different ions with physiological activities and therapeutic properties in the glass network. Among the many ions that could be incorporated, cobalt (Co) is a significant one, as it mimics hypoxia, triggering the formation of new blood vessels by the vascular endothelial growth factor A (VEGFA), due to the stabilizing effect on the hypoxia inducible factor 1 subunit alpha (HIF1A), an activator of angiogenesis‐related genes, and is therefore of great interest for tissue engineering applications. However, despite its promising properties, the effects of glasses incorporated with Co on angiogenesis, through human umbilical cord vein endothelial cells (HUVECs) studies, need to be further investigated. Therefore, this work aimed to evaluate the biocompatibility and angiogenic potential of a new sol–gel BG, derived from the SiO2–CaO–P2O5–CoO system. The structural evaluation showed the predominance of an amorphous glass structure, and the homogeneous presence of cobalt in the samples was confirmed. in vitro experiments showed that Co‐containing glasses did not affect the viability of HUVECs, stimulated the formation of tubes and the gene expression of HIF1A and VEGFA. in vivo experiments showed that Co‐containing glasses stimulated VEGFA and HIF1A expression in blood vessels and cell nuclei, respectively, in the deep dermis layer of the dorsal region of rats, featuring considerable local stimulation of the angiogenesis process due to Co‐release. Co‐containing glasses showed therapeutic effect, and Co incorporation is a promising strategy for obtaining materials with superior angiogenesis properties for tissue engineering applications.

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Section: Discussionmentioning

confidence: 99%

Cobalt‐containing bioactive glass mimics vascular endothelial growth factor A and hypoxia inducible factor 1 function

Laia

Valverde

Barrioni

et al. 2020

J Biomedical Materials Res

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“…The new self-consistent core–shell force field parameters were used to investigate the atomic scale structure of the mixed halide CaO–SiO 2 –P 2 O 5 bioactive glasses (GPFCl2.6, GPFCl5.3, GPFCl12.2, and GPFCl23.6) as well as the structure of only fluoride-containing BGs (GPF3.0, GPF6.0, GPF13.6, GPF25.5) and only chloride-containing BGs (GPCl2.3, GPCl4.6, GPCl10.6, GPCl20.6) synthesized and experimentally characterized in the previous works by Chen et al whose compositions are reported in Table . Molecular dynamics simulations were carried out by using the DL_POLY package employing a well-established melt–quench computational protocol …”

Section: Computational Detailsmentioning

confidence: 99%

“…To exploit the potential of combining the benefits of both halogens into one composition, we have synthesized a series of mixed-fluoride/chloride-containing BGs . We observed that the properties of mixed bioactive glasses are influenced from the presence of both CaF 2 and CaCl 2 , which showed some similarities to those of the singly doped glasses.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Investigation of Halide-Containing Phospho-Silicate Bioactive Glasses

et al. 2018

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Oxyhalide-containing silicate glasses have been receiving increasing attention in recent years due to their extensive medical and dental applications. This manuscript reports the first detailed structural investigation using MD simulations in the context of chloride- and mixed-fluoride/chloride-containing phospho-silicate bioactive glasses. It is shown that adding fluoride, chloride, and mixed fluoride and chloride has not altered the Q silicate distribution and phosphorus speciation significantly in all of the glasses investigated. The Q silicon species is the predominant species with smaller and nearly equal proportions of Q and Q species, whereas phosphorus is largely present as orthophosphate Q units. No Si-F/Cl and P-F/Cl bonds have been observed at room temperature. Both F and Cl anions are present as F-Ca(n) and Cl-Ca(n). MD simulations also indicate opposite effects of fluoride and chloride on the crystallization ability of the glasses. The environment of Cl in chloride-containing glass series is quite different from the chlorapatite and CaCl crystals, and a significant structural reorganization is required to observe the appearance of the crystal nuclei. Instead, the environment of fluoride ions in the glasses is quite similar to that present in the FAP and CaF crystals and thus F-containing glasses manifest a high crystallization tendency. Moreover, in the mixed-fluoride/chloride-containing glasses, fluorine tends to surround phosphate, whereas chloride moves toward the silicate network. Finally, it was observed that a good correlation exists between the glass transition temperature and the overall strength of the glass network quantified by the F factor.

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“…3,4 In the last decades, considerable achievements have been made in using classical molecular dynamics simulations to predict glass structure and properties. [5][6][7][8] However, exploring the structure of boron-containing glasses through atomistic simulations has been historically a challenge due to the complexity of boron-oxygen bonding (which is not only partially covalent but also allows the boron coordination in glass to change with composition as shown in Equations [1] and [2]) and its dependence on the thermal history of glass. 9 Therefore, it has been difficult to develop adequate B-O interatomic potentials.…”

Section: Introductionmentioning

confidence: 99%

Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT‐GIPAW calculations

et al. 2019

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Borates and borosilicates are potential candidates for the design and development of glass formulations with important industrial and technological applications. A major challenge that retards the pace of development of borate/borosilicate based glasses using predictive modeling is the lack of reliable computational models to predict the structure‐property relationships in these glasses over a wide compositional space. A major hindrance in this pursuit has been the complexity of boron‐oxygen bonding due to which it has been difficult to develop adequate B–O interatomic potentials. In this article, we have evaluated the performance of three B–O interatomic potential models recently developed by Bauchy et al [J. Non‐Cryst. Solids, 2018, 498, 294–304], Du et al [J. Am. Ceram. Soc. https://doi.org/10.1111/jace.16082] and Edèn et al [Phys. Chem. Chem. Phys., 2018, 20, 8192–8209] aiming to reproduce the short‐to‐medium range structures of sodium borosilicate glasses in the system 25 Na2O x B2O3 (75 − x) SiO2 (x = 0‐75 mol%). To evaluate the different force fields, we have computed at the density functional theory level the NMR parameters of 11B, 23Na, and 29Si of the models generated with the three potentials and the simulated MAS NMR spectra compared with the experimental counterparts. It was observed that the rigid ionic models proposed by Bauchy and Du can both reliably reproduce the partitioning between BO3 and BO4 species of the investigated glasses, along with the local environment around sodium in the glass structure. However, they do not accurately reproduce the second coordination sphere of silicon ions and the Si–O–T (T = Si, B) and B‐O‐T distribution angles in the investigated compositional space which strongly affect the NMR parameters and final spectral shape. On the other hand, the core‐shell parameterization model proposed by Edén underestimates the fraction of BO4 species of the glass with composition 25Na2O 18.4B2O3 56.6SiO2 but can accurately reproduce the shape of the 11B and 29Si MAS‐NMR spectra of the glasses investigations due to the narrower B–O–T and Si‐O‐T bond angle distributions. Finally, the effect of the number of boron atoms (also distinguishing the BO3 and BO4 units) in the second coordination sphere of the network former cations on the NMR parameters have been evaluated.

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New Insight into Mixing Fluoride and Chloride in Bioactive Silicate Glasses

Cited by 18 publications

References 37 publications

Cobalt‐containing bioactive glass mimics vascular endothelial growth factor A and hypoxia inducible factor 1 function

Cobalt‐containing bioactive glass mimics vascular endothelial growth factor A and hypoxia inducible factor 1 function

Molecular Dynamics Investigation of Halide-Containing Phospho-Silicate Bioactive Glasses

Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT‐GIPAW calculations

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