Investigating structural features which control the dissolution of bioactive phosphate glasses: Beyond the network connectivity
Investigating structural features which control the dissolution of bioactive phosphate glasses: Beyond the network connectivity
复制标题
DOI：
10.1016/j.jnoncrysol.2015.01.016
复制
发表时间：
2016-01-15
影响因子：
3.5
通讯作者：
de Leeuw, Nora H.
中科院分区：
文献类型：
--
作者：
Christie, Jamieson K.;Ainsworth, Richard I.;de Leeuw, Nora H.
我们使用经典的分子动力学模拟来表征三种含银磷酸盐玻璃的组成，其中含有45 mol% P2O5, 30 mol% CaO，以及不同数量的Na2O和Ag2O。这些组合物都具有相同的网络连通性，这使我们能够突出另外两个影响玻璃溶解的结构特征。首先，计算了每个修饰剂原子结合的不同磷酸链的数量，并观察到银和钠结合的磷酸链数量大致相同，尽管它们的局部环境不同。其次，改性剂阳离子的聚类被表征并显示在低浓度的钠和银中增强，但不存在于钙中。(C) 2015年作者。这是一篇基于CC by许可（http://creativecommons.org/licenses/by/4.0/）的开放获取文章。
We have used classical molecular dynamics simulations to characterise the structure of three compositions of silver-containing phosphate glasses with 45 mol% P2O5, 30 mol% CaO, and varying amounts of Na2O and Ag2O. These compositions all have the same network connectivity, allowing us to highlight two other structural features which will affect the glass dissolution. Firstly, the number of different phosphate chains bonded to each modifier atom was computed and it was observed that silver and sodium bind to roughly the same number of phosphate chains, despite the differences in their local environments. Secondly, the clustering of modifier cations was characterised and shown to be enhanced at low concentrations of sodium and silver, but not to exist for calcium. (C) 2015 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).