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dc.contributor.authorPedone, Aen_US
dc.contributor.authorChen, Xen_US
dc.contributor.authorHill, RGen_US
dc.contributor.authorKarpukhina, Nen_US
dc.date.accessioned2018-04-24T13:41:52Z
dc.date.available2018-03-02en_US
dc.date.issued2018-03-22en_US
dc.date.submitted2018-04-14T18:20:52.891Z
dc.identifier.urihttp://qmro.qmul.ac.uk/xmlui/handle/123456789/36483
dc.description.abstractOxyhalide-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 n silicate distribution and phosphorus speciation significantly in all of the glasses investigated. The Q2 silicon species is the predominant species with smaller and nearly equal proportions of Q1 and Q3 species, whereas phosphorus is largely present as orthophosphate Q0 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 CaCl2 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 CaF2 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 Fnet factor.en_US
dc.description.sponsorshipDr. Xiaojing Chen’s PhD was sponsored by China Scholarship Council (CSC)/Queen Mary University of London Joint PhD scholarships.en_US
dc.format.extent2940 - 2948en_US
dc.languageengen_US
dc.relation.ispartofJ Phys Chem Ben_US
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.8b00547.
dc.titleMolecular Dynamics Investigation of Halide-Containing Phospho-Silicate Bioactive Glasses.en_US
dc.typeArticle
dc.rights.holderCopyright © 2018 American Chemical Society
dc.identifier.doi10.1021/acs.jpcb.8b00547en_US
pubs.author-urlhttps://www.ncbi.nlm.nih.gov/pubmed/29499115en_US
pubs.issue11en_US
pubs.notesNot knownen_US
pubs.publication-statusPublisheden_US
pubs.volume122en_US


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