Reactive molecular dynamics: an effective tool for modelling the sol-gel synthesis of bioglasses
Reactive molecular dynamics: an effective tool for modelling the sol-gel synthesis of bioglasses
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DOI：
10.1007/s10853-017-1009-6
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发表时间：
2017-08-01
影响因子：
4.5
通讯作者：
Tilocca, Antonio
中科院分区：
文献类型：
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作者：
Cote, Alexander S.;Cormack, Alastair N.;Tilocca, Antonio
与熔融衍生的生物活性玻璃不同，获得溶胶-凝胶玻璃的真实模型对当前的模拟方法来说是一个重大挑战，因为需要从前体开始准确地重现水溶液中的动态演变。在这里，我们通过回顾最近的研究，讨论了在这种情况下使用反应分子动力学的优点，该方法已被应用于检查现实前体溶液的初始转化。此外，我们讨论了在钙存在下逐渐形成簇和环的其他结果，这证实了我们最近的分析，并进一步强调了反应分子动力学对指导未来溶胶-凝胶生物医学玻璃计算研究的重要性。
Unlike melt-derived bioactive glasses, obtaining realistic models of sol-gel glasses represents a significant challenge for current simulation methods, due to the need to accurately reproduce the dynamical evolution in an aqueous solution starting from the precursors. Here we discuss the advantages of using reactive molecular dynamics in this context, by reviewing recent studies where the approach has been applied to examine the initial transformation of realistic precursor solutions. Moreover, we discuss additional results illustrating the gradual formation of clusters and rings in the presence of calcium, which corroborate our recent analysis and further highlight the importance of reactive molecular dynamics for guiding future computational studies of sol-gel biomedical glasses.