高等学校化学学报 ›› 2019, Vol. 40 ›› Issue (1): 108.doi: 10.7503/cjcu20180558

• 物理化学 • 上一篇    下一篇

基于精细结构对二元钠硅酸盐玻璃核磁共振波谱的研究

吴志东, 尤静林(), 王建, 王敏, 何莹霞, 杨冶金   

  1. 省部共建高品质特殊钢冶金与制备国家重点实验室, 上海市钢铁冶金新技术开发应用重点实验室, 上海大学材料科学与工程学院, 上海 200072
  • 收稿日期:2018-08-06 出版日期:2019-01-10 发布日期:2018-12-19
  • 作者简介:

    联系人简介: 尤静林, 男, 博士, 教授, 博士生导师, 主要从事结构表征和计算方面的研究. E-mail: jlyou@staff.shu.edu.cn

  • 基金资助:
    国家自然科学基金(批准号: 21773152)、 上海市科学技术委员会项目(批准号: 12520709200)、 高等学校学科创新引智计划项目(批准号: D17002)、 上海大学省部共建高品质特殊钢冶金与制备国家重点实验室开放课题(批准号: SKLASS2015-01, SKLASS2017-02)和自主课题(批准号: SKLASS2016-Z01)及科技部中央引导基金(批准号: YDZX20173100001316)资助.

NMR Spectroscopic Study on Binary Sodium Silicate Glass Based on the Fine Structure

WU Zhidong, YOU Jinglin*(), WANG Jian, WANG Min, HE Yingxia, YANG Yejin   

  1. State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy, School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China
  • Received:2018-08-06 Online:2019-01-10 Published:2018-12-19
  • Contact: YOU Jinglin E-mail:jlyou@staff.shu.edu.cn
  • Supported by:
    † Supported by the National Natural Science Foundation of China(No. 21773152), the Shanghai Committee of Science and Technology Fund, China(No. 12520709200), the Programme of Introducing Talents of Discipline to Universities, China(No. D17002), the Open and Independent Project of State Key Laboratory of Advanced Special Steel, Shanghai University, China(Nos. SKLASS2015-01, SKLASS2017-02, SKLASS2016-Z01) and the Special Fund Project of Municipality for Science and Technology Development, China(No. YDZX20173100001316).

摘要:

利用精细结构表征系列(Qijklm)对二元钠硅酸盐玻璃的核磁共振波谱进行解析, 并结合量子化学模拟了多种精细结构. 研究结果表明, 精细结构的 29Si化学位移与桥氧键角呈线性相关; 实验所得Qijklm结构的化学位移不随玻璃成分的改变而波动, 且Qijklm结构的高斯峰更窄, 说明精细结构表征是二元钠硅酸盐玻璃基本特征结构的表达, 导致初级微结构的 29Si化学位移变化的本质是精细结构含量的变化. 核磁共振波谱表征的是近邻结构的空间信息, 采用Qijklm结构表征能更精确地描述硅酸盐的微结构信息.

关键词: 固体核磁共振, 精细结构, 从头算, 钠硅酸盐玻璃, 化学位移

Abstract:

A series of fine structure denotations(Qijklm) was applied to analysis NMR spectra of binary sodium silicate glasse, and a variety of clusters was simulated by quantum chemistry ab initio. The results shows that the 29Si chemical shift of the fine structure with the same Qi is linearly related to the bridging oxygen bond angle. The chemical shifts of the experimental Qijklm structure does not fluctuate with the glass’ composition, and the Gaussian peak of the Qijklm structure is narrower. It is indicated that the fine structure characterization is a representation of the basic characteristic structure of the binary sodium silicate glass. It is found that there is a certain gap between theoretical values and experimental values. The results shows that there are multiple configurations of Qijklm structures coexisting in the glass, and the interaction between neighboring structures was characterized by NMR. However, the Qijklm structural characterization can describe the configuration of various silicate-oxygen tetrahedron more precisely.

Key words: Solid-state nuclear magnetic resonance spectroscopy, Fine structure, ab initio Calculation, Binary sodium silicate glass, Chemical shift

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