Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses

Du, Jincheng; Xiang, Yanhong

doi:10.1016/j.jnoncrysol.2011.12.114

Cited by 91 publications

(115 citation statements)

References 60 publications

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“…The Sr-O coordination number was between four and five in the borosilicate glass, in contradiction to our results, but it was between seven and eight for the tin silicate glass and around seven in other computational studies [13,14].…”

Section: Resultscontrasting

confidence: 99%

“…Molecular dynamics (MD) simulations provide the atomic structure of the glass, as well as enabling computation of large-scale materials properties. We and others have previously used MD simulations to elucidate the connection between atomic structure and dissolution behaviour of a variety of silicate [20][21][22][23][24][25][26][27] and phosphate glasses [28][29][30] intended for implantation, including strontium-containing silicate glass [13,14]. However, there have been no simulations of Sr in phosphate glass.…”

Section: Introductionmentioning

confidence: 99%

“…It is therefore vital to derive a potential that is as accurate as possible. Previous simulations of Sr-containing silicate glasses [13,14] have used a rigid-ion interatomic potential, in which the ions have partial charges and the polarizability of the ions is not included. Although this can often give satisfactory agreement with experimental data [22], it has been shown [31] that using a potential which incorporates the polarizability of the oxygen atoms, typically using the shell model, provides a more accurate representation of the medium-range structure of glasses, particularly the network connectivity and Q n distribution.…”

Section: Introductionmentioning

confidence: 99%

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Effect of strontium inclusion on the bioactivity of phosphate-based glasses

Christie

Leeuw

2017

J Mater Sci

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We have conducted first-principles and classical molecular dynamics simulations of various compositions of strontium-containing phosphate glasses, to understand how strontium incorporation will change the glasses' activity when implanted into the body (bioactivity). To perform the classical simulations, we have developed a new interatomic potential, which takes account of the polarizability of the oxygen ions. The Sr-O bond length is *2.44-2.49 Å , and the coordination number is 7.5-7.8. The Q n distribution and network connectivity were roughly constant for these compositions. Sr bonds to a similar number of phosphate chains as Ca does; based on our previous work (Christie et al. in J Phys Chem B 117:10652, 2013), this implies that SrO $ CaO substitution will barely change the dissolution rate of these glasses and that the bioactivity will remain essentially constant. Strontium could therefore be incorporated into phosphate glass for biomedical applications.

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Section: Resultscontrasting

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Effect of strontium inclusion on the bioactivity of phosphate-based glasses

Christie

Leeuw

2017

J Mater Sci

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“…This influence of strontium for calcium substitution is likely to be related to the ion release from the glass. Relative ion release, i.e., the percentage of ions released from a glass, has been shown to increase with strontium for calcium substitution in BG (Fredholm et al, 2012) owing to a lower oxygen density, i.e., an expanded silicate network, in the glass Du and Xiang, 2012), caused by the larger ionic radius of Sr 2+ ions compared to Ca 2+ ions (Martin et al, 2012). The same effect is likely to have influenced not only ion release and subsequent cement setting in the present study but also the lower Tg and crystallization temperature observed for glass Sr50 ( Table 1).…”

Section: Discussionmentioning

confidence: 99%

Therapeutic Ion-Releasing Bioactive Glass Ionomer Cements with Improved Mechanical Strength and Radiopacity

et al. 2015

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Bioactive glasses (BG) are used to regenerate bone, as they degrade and release therapeutic ions. Glass ionomer cements (GIC) are used in dentistry, can be delivered by injection, and set in situ by a reaction between an acid-degradable glass and a polymeric acid. Our aim was to combine the advantages of BG and GIC, and we investigated the use of alkali-free BG (SiO2-CaO-CaF2-MgO) with 0-50% of calcium replaced by strontium, as the beneficial effects of strontium on bone formation are well documented. When mixing BG and poly(vinyl phosphonic-co-acrylic acid), ions were released fast (up to 90% within 15 min at pH 1), which resulted in GIC setting, as followed by infrared spectroscopy. GIC mixed well and set to hard cements (compressive strength up to 35 MPa), staying hard when in contact with aqueous solution. This is in contrast to GIC prepared with poly(acrylic acid), which were shown previously to become soft in contact with water. Strontium release from GIC increased linearly with strontium for calcium substitution, allowing for tailoring of strontium release depending on clinical requirements. Furthermore, strontium substitution increased GIC radiopacity. GIC passed ISO10993 cytotoxicity test, making them promising candidates for use as injectable bone cements.

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“…25 Many studies have been systematically conducted and revealed shortrange and medium-range structural features utilizing MD simulation in various glass systems such as sodium silicate glasses, 26 aluminosilicate glasses, 27 lithium disilicate glasses, 28 cerium aliminophosphate glasses, 29 europium-doped silicate glasses, 30,31 erbium-doped sodium silicate glasses, 32 lithium vanadophosphate glasses, 33 and bioactive glasses. [34][35][36] However, MD simulation of nuclear waste glasses has been limited due to the lack of pairwise potential sets for boron. With the recent development of modified composition-dependent pairwise potential sets, it is now possible to simulate complex glass compositions.…”

Section: Introductionmentioning

confidence: 99%

Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses

Deng

Kerisit

et al. 2018

npj Mater Degrad

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Addition of zirconia (ZrO 2 ) to nuclear waste glasses, even in small amount, significantly affects physical properties such as chemical durability, density, viscosity, and glass transition temperature. Hence ZrO 2 plays an important role in the development of nuclear waste glass compositions. It was found recently that addition of zirconia decreases the initial dissolution rate but increases longterm dissolution by changing the protective properties such as porosity of alteration layers. In this study, the International Simple Glass (ISG) with different amounts of ZrO 2 /SiO 2 substitution was simulated using classical molecular dynamics (MD) simulations and recently developed composition-dependent potential sets. Local structural descriptors such as bond distances, bond angle distributions, and coordination numbers were systematically studied and compared with experimental values. Zr K-edge extended X-ray absorption fine structure spectra were also calculated and compared with experiment to resolve the local coordination environment around Zr. Medium-range structural information (e.g., Q n distribution, network connectivity, and ring-size distribution) showed that ZrO 2 /SiO 2 substitution increases the overall network connectivity and the amount of smaller sized rings, which will decrease the initial dissolution rate by strengthening the glass network and limiting water diffusivity. Finally, diffusion and dynamic properties of the ions were studied and discussed to develop a better understanding of the chemical durability of these glasses.

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Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses

Cited by 91 publications

References 60 publications

Effect of strontium inclusion on the bioactivity of phosphate-based glasses

Effect of strontium inclusion on the bioactivity of phosphate-based glasses

Therapeutic Ion-Releasing Bioactive Glass Ionomer Cements with Improved Mechanical Strength and Radiopacity

Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses

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