Quantitative Structure-Property Relationship (QSPR) Analysis of ZrO2-Containing Soda-Lime Borosilicate Glasses.
Quantitative Structure-Property Relationship (QSPR) Analysis of ZrO2-Containing Soda-Lime Borosilicate Glasses.
复制标题
含 ZrO2 钠钙硼硅酸盐玻璃的定量结构-性能关系 (QSPR) 分析。
DOI：
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发表时间：
2019
影响因子：
3.3
通讯作者：
Jincheng Du
中科院分区：
文献类型：
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作者：
Xiaonan Lu;L. Deng;S. Gin;Jincheng Du
定量结构-性质关系(QSPR)分析是一种将玻璃材料的结构特征与性质关联起来的很有前途的方法，这些材料缺乏长程有序性，通常具有复杂的结构。通过使用根据分子动力学(MD)模拟生成的结构模型精心选择的描述符，可以获得与性能的关联和对玻璃行为的洞察。氧化锆可以显著改变玻璃的性能，包括化学耐久性，即使是少量的，因此在需要长期化学耐久性的核废料的玻璃化过程中发挥着重要作用。本研究采用经典的分子动力学方法模拟了x=0，1，2，4，6和8的xZrO2-(61-x)SiO_2-17B_2O_3-18Na_2O-4CaO玻璃。得到并分析了氧化锆改变的短程(如键距和配位数)和中程(如QN分布、网络连接性和环尺寸分布)的结构特征。结合MD模拟的短程结构特征和阳离子-氧单键强度的描述符(Fnet描述符)的使用被发现与这些玻璃的密度和初始溶解速度提供了良好的线性相关性。结果表明，通过MD模拟和QSPR分析相结合，可以阐明组成和结构对复杂多组分玻璃性能的影响，从而为未来的玻璃研究和新的成分设计提供了一条很有前途的途径。
Quantitative structure-property relationship (QSPR) analysis is a promising approach to correlate structural features with properties of glass materials that lack long-range order and usually have complex structures. By using carefully chosen descriptors based on structural models generated from molecular dynamics (MD) simulations, correlations with properties and insights on glass behaviors can be obtained. Zirconia can significantly alter glass properties including chemical durability, even in a small amount, and hence plays an important role in vitrification of nuclear waste where long-term chemical durability is desired. In this study, borosilicate glasses with the composition of xZrO2-(61 - x)SiO2-17B2O3-18Na2O-4CaO with x = 0, 1, 2, 4, 6, and 8 were simulated using classical MD simulations with the recently developed composition-dependent potentials. Short-range (e.g., bond distance and coordination numbers) and medium-range (e.g., Qn distribution, network connectivity, and ring-size distribution) structural features altered by ZrO2 were obtained and analyzed. The use of a descriptor ( Fnet descriptor) that combines short-range structural characteristics, from MD simulations, and the cation-oxygen single bond strength was found to provide excellent linear correlations with the density and initial dissolution rate of these glasses. The results show that by combining MD simulations and QSPR analysis the composition and structural effect on the properties of complex multicomponent glasses can be elucidated, thus suggesting that this is a promising approach for future glass research and new composition design.