Collaborative Research: Decoding the Corrosion of Borate Glasses: From Fundamental Science to Quantitative Structure-Property Relationships

合作研究：解码硼酸盐玻璃的腐蚀：从基础科学到定量结构-性能关系

• 批准号: 2034871
• 负责人: Ashutosh Goel
• 金额: $ 44.05万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-04-01 至 2025-03-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2034871&HistoricalAwards=false
• 关键词: Collaborative; Research; Decoding; Corrosion; Borate

NON-TECHNICAL DESCRIPTION: Chemical durability of glass is a topic of interest today; fundamental understanding is of paramount importance to the glass industry and to the pursuit of overcoming various challenges relevant to the well-being of humanity and the environment, including nuclear waste management and development of novel biomaterials. This project aims at understanding the fundamental science governing corrosion of multicomponent borate glasses, achieved through the unification of experimental studies and artificial intelligence. Successful completion of this project is expected to lay the foundation of new fundamental knowledge to understand and describe composition-structure-property relationships in glass corrosion, and advance new machine learning-based models to promptly and reliably predict the corrosion behavior of borate glasses. The U.S. glass/materials industry is facing a severe shortage of experienced glass engineers/scientists. The project reduces this shortage by training undergraduate and graduate students in glass science and engineering, thus providing a talent pool for the U.S. glass/materials industry, academia, and national laboratories. The education and outreach activities are designed to invoke interest in students and teachers at the middle and high school levels, in addition to the training of undergraduate and graduate science and engineering students. TECHNICAL DETAILS: Our current understanding of glass corrosion is based primarily on empirical data, as there is still no complete consensus on the primary mechanism of glass dissolution that applies across a wide composition space. Therefore, there is an exigent need to develop robust, fundamental understanding of the linkage(s) between chemical composition, atomic/molecular structure, and chemical durability of glasses in order to address crucial and scientifically challenging problems (e.g., designing glasses with desired chemical durability). Accordingly, the project aims at combining the strengths of experimental studies and artificial intelligence to reveal the underlying mechanisms that dictate the dissolution behavior of borate glasses in aqueous environments; and developing a cloud-based quantitative structure-property relationship (QSPR) model – powered by theory-guided machine learning engine – to predict the time-dependent corrosion behavior of oxide glasses. Enabling the materials-by-design approach – which is in alignment with the U.S. Materials Genome Initiative – this project is a pioneering effort, representing a leap forward in designing oxide glasses with controlled chemical durability. Apart from revealing fundamental drivers of glass corrosion and advancing a QSPR model to reliably predict glass corrosion, a significant outcome of the project is the development of a talent pipeline of undergraduate and graduate students well-trained in glass/materials science and machine learning. Further, the project's education plan incorporates a foundational, spiral approach that builds interest at the elementary, middle, and high school level students.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

非技术描述：玻璃的化学耐久性是当今人们感兴趣的话题；对于玻璃行业以及克服与人类福祉和环境相关的各种挑战（包括核废物管理）而言，基本理解至关重要；该项目旨在通过实验研究和人工智能的结合来了解控制多组分硼酸盐玻璃腐蚀的基础科学，预计该项目的成功完成将为理解和开发新的基础知识奠定基础。描述玻璃腐蚀中的成分-结构-性能关系，并推进基于机器学习的新模型，以快速可靠地预测硼酸盐玻璃的腐蚀行为。美国玻璃/材料行业正面临经验丰富的玻璃工程师/科学家项目的严重短缺。通过培训玻璃科学与工程领域的本科生和研究生来减少这一短缺，从而为美国玻璃/材料行业、学术界和国家实验室提供人才库。教育和推广活动旨在激发学生和教师的兴趣。在初中和高中阶段，除了对本科生和研究生的理工科学生的培训之外，技术细节：我们目前对玻璃腐蚀的理解主要基于经验数据，因为对于玻璃腐蚀的主要机制仍然没有完全的共识。因此，迫切需要对玻璃的化学成分、原子/分子结构和化学耐久性之间的联系进行深入、基本的了解，以便科学地解决关键问题。具有挑战性的问题（例如，设计具有所需化学耐久性的玻璃），该项目旨在结合实验研究和人工智能的优势，揭示决定硼酸盐玻璃在水性环境中溶解行为的潜在机制，并开发基于云的定量方法；结构-性能关系（QSPR）模型——由理论指导的机器学习引擎驱动——预测氧化物玻璃随时间变化的腐蚀行为，实现材料设计方法——这与美国材料协会一致。基因组计划——该项目是一项开创性的工作，代表了设计具有受控化学耐久性的氧化物玻璃的飞跃，除了揭示玻璃腐蚀的基本驱动因素和推进 QSPR 模型以可靠地预测玻璃腐蚀之外，该项目的一个重要成果是培养在玻璃/材料科学和机器学习方面受过良好培训的本科生和研究生人才管道。此外，该项目的教育计划采用了基础的螺旋式方法，以培养小学、初中和高中学生的兴趣。奖项反映通过使用基金会的智力价值和更广泛的影响审查标准进行评估，NSF 的法定使命被认为值得支持。

项目成果

Compositional dependence of crystallization and chemical durability in alkali aluminoborosilicate glasses

碱金属铝硼硅酸盐玻璃结晶和化学耐久性的成分依赖性

• DOI: 10.1016/j.jnoncrysol.2022.121694
• 发表时间: 2022
• 期刊: Journal of Non-Crystalline Solids
• 影响因子: 3.5
• 作者: Deshkar, Ambar;Parruzot, Benjamin;Youngman, Randall E.;Gulbiten, Ozgur;Vienna, John D.;Goel, Ashutosh
• 通讯作者: Goel, Ashutosh

Dissolution kinetics of a sodium borosilicate glass in Tris buffer solutions: impact of Tris concentration and acid (HCl/HNO 3 ) identity

硼硅酸钠玻璃在 Tris 缓冲溶液中的溶解动力学：Tris 浓度和酸 (HCl/HNO 3 ) 特性的影响

• DOI: 10.1039/d0cp06425d
• 发表时间: 2021
• 期刊: Physical Chemistry Chemical Physics
• 影响因子: 3.3
• 作者: Stone-Weiss, Nicholas;Smith, Nicholas J.;Youngman, Randall E.;Pierce, Eric M.;Goel, Ashutosh
• 通讯作者: Goel, Ashutosh

Insights into the mechanism and kinetics of dissolution of aluminoborosilicate glasses in acidic media: Impact of high ionic field strength cations

深入了解铝硼硅酸盐玻璃在酸性介质中溶解的机理和动力学：高离子场强度阳离子的影响

• DOI: 10.1016/j.actamat.2022.118468
• 发表时间: 2023
• 期刊: Acta Materialia
• 影响因子: 9.4
• 作者: Qin, Qianhui;Stone-Weiss, Nicholas;Zhao, Tongyao;Mukherjee, Pinaki;Ren, Jinjun;Mauro, John C.;Goel, Ashutosh
• 通讯作者: Goel, Ashutosh

Deciphering the structural origins of high sulfur solubility in vanadium-containing borosilicate glasses

破译含钒硼硅酸盐玻璃中硫高溶解度的结构起源

• DOI: 10.1016/j.jnoncrysol.2023.122554
• 发表时间: 2023
• 期刊: Journal of Non-Crystalline Solids
• 影响因子: 3.5
• 作者: Saini, Rajan;Neuville, Daniel R.;Youngman, Randall E.;Goel, Ashutosh
• 通讯作者: Goel, Ashutosh