纳米以下范围的结构效应从Mg2+的纳入Na基玻璃玻尿酸透露的异核NMR和MD模拟
Peng Lv1,2,3, Baltzar Stevensson3, Renny Mathew3
1MOE Frontiers Science Center for Rare Isotopes, Lanzhou University, Lanzhou, Gansu 730000, PR China.
The journal of physical chemistry. B
|July 9, 2024
概括
这项研究使用核磁共振 (NMR) 和分子动力学 (MD) 来探索和玻璃结构. 替代改变了玻璃网络,减少了特定的-链接.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算材料科学科学 计算材料科学
背景情况:
- 酸玻璃在各种工业应用中至关重要.
- 了解短距离结构和网络顺序是定制玻璃性能的关键.
- 阴离子场强度 (CFS) 在改变玻璃结构中的作用需要详细的研究.
研究的目的:
- 为了研究Na2O-B2O3-SiO2和MgO-Na2O-B2O3-SiO2玻璃之间的结构差异.
- 阐明Na+/Mg2+替代对玻璃物种化和原子间距离的影响.
- 为了了解电离子场强度如何影响玻璃玻璃网络.
主要方法:
- 魔幻旋转角度 (MAS) 核磁共振 (NMR) 光谱学. 魔幻旋转角度 (MAS) 核磁共振 (NMR) 光谱.
- 分子动力学 (MD) 模拟.分子动力学 (MD) 模拟.
- 异质核双共振 11B/29Si NMR 实验.
主要成果:
- 模拟MD显示Mg2+主要在5倍协调,与较窄的分布比Na+由于更高的CFS.
- 通过NMR和MD检测,在Mg2+替代Na+时,B[4]-O-Si与B[3]-O-Si之间的联系减少.
- 电离子场强度显著影响短程结构和玻璃玻璃网络秩序.
结论:
- 在玻璃酸盐中,Mg2+替代Na+改变了网络结构.
- 2+的较高阴离子场强度影响的物种化和连接性.
- 这些发现有助于更好地了解玻璃玻璃结构,并为简化结构模型提供信息.
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