On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

Ainsworth, Richard I.; Christie, Jamieson K.; Leeuw, Nora H. de

doi:10.1039/c4cp00574k

Cited by 12 publications

(15 citation statements)

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“…To perform the classical simulations, we have developed a new interatomic potential, which takes account of the polarizability of the oxygen ions. Our previous work [28][29][30] on the dissolution of phosphate glasses had shown us that the number of phosphate chains chemically bound to each network modifier is a key parameter to understand the associated effect on the dissolution. We have found that strontium bonds to a similar number of phosphate chains as calcium does.…”

Section: Resultsmentioning

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%

“…was incorporated into (P 2 O 5 ) 50 -(Na 2 O) 20 -(CaO) 30 glasses, a disproportionation of Q 2 phosphorous atoms was seen, decreasing their prevalence and increasing the amount of Q 1 and Q 3 species [17]. Unexpectedly, the glass degradation rate increased with the addition of 1 mol% SrO (in place of Na 2 O) and then decreased with the addition of 3-5 mol% SrO, but it seems likely that this is due to varying phosphate contents (Table 4, Ref.…”

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: Resultsmentioning

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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“…The model is then cooled, usually by reducing the temperature in steps, before the production run is performed at room temperature. First-principles molecular dynamics and the melt-andquench method have been used to prepare glass models whose structural properties are in agreement with experiment for silicate [34,35], phosphate [36][37][38] and metallic [22,[39][40][41] glasses.…”

Section: Methodsmentioning

confidence: 99%

Atomic structure of biodegradable Mg-based bulk metallic glass

Christie

2015

Phys. Chem. Chem. Phys.

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We have used highly accurate first-principles molecular dynamics simulations to elucidate the structure of Mg 60 Zn 35 Ca 5 and Mg 72 Zn 23 Ca 5 bulk metallic glasses, which are candidate materials for biomedical implants; these two compositions exhibit different behaviours when implanted. The environments of each species are different, and average coordination numbers are ∼ 13 for Mg, ∼ 11 for Zn and ∼ 18 − 19 for Ca. A wide range of local environments were found and icosahedral motifs, often seen in bulk metallic glasses, were among the most common for both Mg and Zn.Through the computation of a chemical short-range order parameter, a moderate avoidance of ZnZn bonding over Zn-Mg or Zn-Ca was observed. No statistically significant difference in structure was observed between the two compositions.

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“…The effect of silver inclusion on PBG structure and dissolution is covered in two works 37,38 . The first of these reports simulation results of metaphosphate (50 mol % P 2 O 5 ) glass compositions, in which Na 2 O (sodium field strength = 0.19 e/Å 2 ) and Ag 2 O (with a very similar field strength) are substituted for one another to maintain network connectivity.…”

Section: Silvermentioning

confidence: 99%

Structures and properties of phosphate-based bioactive glasses from computer simulation: a review

et al. 2017

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This is an Accepted Manuscript, which has been through the Royal Society of Chemistry peer review process and has been accepted for publication.Accepted Manuscripts are published online shortly after acceptance, before technical editing, formatting and proof reading. Using this free service, authors can make their results available to the community, in citable form, before we publish the edited article. We will replace this Accepted Manuscript with the edited and formatted Advance Article as soon as it is available.You can find more information about Accepted Manuscripts in the author guidelines.Please note that technical editing may introduce minor changes to the text and/or graphics, which may alter content. The journal's standard Terms & Conditions and the ethical guidelines, outlined in our author and reviewer resource centre, still apply. In no event shall the Royal Society of Chemistry be held responsible for any errors or omissions in this Accepted Manuscript or any consequences arising from the use of any information it contains. ture at the surface, and how this changes from that of the bulk.In the past few years, our groups and others have extensively used state-of-the-art highperformance computing methods, usually molecular dynamics (MD) simulations, to characterise the structure and properties of PBGs. In molecular dynamics, the individual atoms move due to the interatomic forces they experience from other atoms. Because the full three-dimensional structure of the material is available at all times, an MD trajectory contains a great deal of information from which the material's properties may be deduced. Our work has involved new methodological developments in the form of a new model of the phosphate interatomic forces 9 , and MD simulations have given new insight into the structural motifs which affect the dissolution which are not accessible to experimental methods 10 . Recently, the different properties of PBG at the surface of the glass, from where the dissolution takes place have been shown, which will also be important in unravelling the full connections between structure and dissolution 11 . Molecular dynamics methods for preparation of glassesA full review of molecular dynamics methods is beyond the scope of this paper; the reader is invited to turn to relevant books 12,13 . Broadly, there are two types of molecular dynamics used to prepare realistic glass models: classical and first-principles. In classical MD, the interatomic forces are represented by an empirical expression with a small number of parameters which are chosen to reproduce existing data on the material. This method has the advantage of being relatively easy to implement and computationally inexpensive, allowing for large models (typically ∼ 10 3 − 10 4 atoms) to be simulated over long timescales (typically ns). The disadvantage is that the accuracy of the simulation is limited by the accuracy of the approximations of the interatomic potential model. First-principles MD, by contrast, uses a quantum-mechanical expression for th...

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On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

Cited by 12 publications

References 50 publications

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

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

Atomic structure of biodegradable Mg-based bulk metallic glass

Structures and properties of phosphate-based bioactive glasses from computer simulation: a review

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