Nuclear Magnetic Resonance Spectroscopic Studies of the Structure of Silicate Glasses

格兰迪内蒂得到了实验物理化学计划的支持，该计划旨在利用核磁共振光谱研究非晶态硅酸盐玻璃。该项目的主要目标是(1)应用二维固体核磁共振方法测量硅酸盐玻璃中的结构分布；(2)发展氧-17固体核磁共振作为硅酸盐材料中氧配位数和几何形状的探针。这项工作对网络结构改性硅酸盐玻璃的了解将有助于完善用于硅酸盐分子动力学模拟的势能函数，有助于确认硅酸盐玻璃和熔体的结构热力学模型，增进对离子传输的理解，并增加氧-17核磁共振作为相关体系如陶瓷、催化剂和生物聚合物的探针的用途。非晶材料的特性可以通过调整其组成来改变，这在设计和制备性能可控的材料方面具有优势。然而，需要更好地了解非晶态材料中的结构/性能关系，以便促进具有可预测特性的材料的设计策略。本项目玻璃材料的实验和计算相结合的研究将为材料开发提供更多的知识基础，并将对无机地球化学和废物遏制玻璃技术等领域产生影响。

Grandinetti is supported by the Experimental Physical Chemistry Program to study non-crystalline silicate glasses using NMR spectroscopy. The primary objectives of this project are (1) to apply two-dimensional solid-state NMR methodologies in the measurement of structural distributions in silicate glasses, and (2) to develop oxygen-17 solid-state NMR as a probe of oxygen coordination number and geometry in silicate materials. The increased understanding of the structure of network modified silicate glasses that will emerge from this work is expected to help refine potential functions used for molecular dynamics simulations of silicates, to assist in confirming structural thermodynamic models of silicate glasses and melts, to improve understanding of ionic transport, and to increase the utility of oxygen-17 NMR as a probe of related systems such as ceramics, catalysts, and biopolymers. The characteristics of non-crystalline materials can be varied by adjusting their compositions, an advantage in the design and preparation of materials with controllable properties. The structure/property relationships in non-crystalline materials, however, need to be understood better in order to facilitate design strategies for materials with predictable features. The combined experimental and computational study of glassy materials in this project will enhance the knowledge base for materials development, and impact as well on fields such as inorganic geochemistry and waste containment glass technology.