Polarizable force field development and molecular dynamics study of phosphate-based glasses

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

doi:10.1063/1.4770295

Cited by 43 publications

(75 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The same trends were observed in the surfaces and bulk, i.e. an increase in Q 1 and decrease in Q 2 with the increase in Ca 2+ content in the glass (N25 to N20), as reported in theoretical studies of the bulk glass 9,16 , but there is a small drop in Q 1 from N20 to N15, in agreement with experimental findings in the bulk glasses 9,17 .Another distinctive feature in the surfaces is the increase in Q 0 due to the presence of nonconnected phosphates, mainly detected as undercoordinated phosphorus (Figure 4) in melt glasses 16 and appear here during relaxation. In the case of N25 there is also a 1% increase of Q 3 phosphates caused by the formation of ring structures (Figures 4 and 5).…”

supporting

confidence: 80%

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

et al. 2017

Self Cite

View full text Add to dashboard Cite

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...

show abstract

supporting

confidence: 80%

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

et al. 2017

Self Cite

View full text Add to dashboard Cite

show abstract

“…Sr-Os 2472.714957 0.314337 0.121766 Na-Os [33] 56465.3453 0.193931 0.0 Ca-Os [33] 2152.3566 0.309227 0.09944 P-Os [32] 1020.00 0.343220 0.03 Os-Os [39] 22764.30 0.149 27.88…”

Section: Development Of a Strontium Interatomic Potentialmentioning

confidence: 99%

“…The GULP code [34] was used to fit the Sr-Os Buckingham potential to reproduce the crystal structures of SrO [35], SrSiO 3 [36], Sr 2 SiO 4 [37] and Sr 3 (PO 4 ) 2 [38], i.e., including oxide, silicate and phosphate environments. The other potential interactions were held constant to the values (Table 1) which have previously been used to model a wide range of silicate and phosphate glasses [32,39]. The final potential parameters are listed in Table 1, and the lattice parameters of the crystalline structures are given in Table 2.…”

Section: Development Of a Strontium Interatomic Potentialmentioning

confidence: 99%

“…Our criteria were to develop a potential compatible with previous polarizable potentials developed for both phosphate [32] and silicate [33] glasses, so that it could be used to model the strontium environment in both types of glasses. (This work studies only phosphate glasses; Sr in silicate glasses will be the subject of future work.)…”

Section: Development Of a Strontium Interatomic Potentialmentioning

confidence: 99%

“…It is therefore essential that in any simulation, they are described correctly. We have therefore developed a polarizable potential for strontium, which is compatible with other potentials [32], and will offer an accurate description of the relevant structures and properties. We have shown [28] that for polyphosphate (\50 mol% P 2 O 5 ) glasses, in which the PO 4 phosphate tetrahedra form finite-length unbranched chains, the dissolution rate is largely controlled by the interactions between these phosphate chains and the network-modifying cations (e.g., Na, Ca) to which they are bound.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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

Christie

Leeuw

2017

J Mater Sci

View full text Add to dashboard Cite

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.

show abstract

Phosphate Glasses

Mountjoy¹

2022

Atomistic Simulations of Glasses

View full text Add to dashboard Cite

Polarizable force field development and molecular dynamics study of phosphate-based glasses

Cited by 43 publications

References 44 publications

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

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

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

Phosphate Glasses

Contact Info

Product

Resources

About