Fundamental Mechanisms for Mechanochemical Behaviors of Glass Surfaces - An Integrated Experimental and Computational Approach
玻璃表面机械化学行为的基本机制 - 综合实验和计算方法
基本信息
- 批准号:1609107
- 负责人:
- 金额:$ 60.8万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2016
- 资助国家:美国
- 起止时间:2016-09-01 至 2020-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
NON-TECHNICAL DESCRIPTION: The strength and wear resistance of glass are important properties for many consumer products including mobile phones, displays, automotive/aerospace windows, and for the safety of glass, in general. Although several strengthening processes such as tempering and ion-exchange are currently used in industry, the scientific foundations are not all fully understood. This limits further improvements in glass strength and reliability. The strength of glass is controlled by surface damage created in manufacturing and handling, as well as by the composition of the glass. This project engages in research to better understand the combined effects of mechanical stress and surface chemistry (called mechanochemistry). The scientific findings of this research are directly beneficial to glass manufacturers as well as users of glass in product development. TECHNICAL DETAILS: Mechanical and mechanochemical properties of silicate glass surfaces in ambient air are sensitive to alkali ion leaching and its exchange with hydrous species (hydroxyl or water). This research hypothesizes that interfacial shear or mechanical deformation causes local distortion of the silicate network surrounding the hydrous species such that the distance between the bridging oxygen of the Si-O-Si network and the hydrous species becomes shorter than the critical length needed to induce hydrolysis of the Si-O-Si network. This hypothesis is relevant to several important questions that are outstanding in glass science such as stress-induced transport of sodium ions and the catalytic effects of metal ions on hydrolysis of glass network. While existing stress corrosion theory can explain crack growth under an applied tensile stress, it cannot fully explain the chemical reactivity of confined water in contact with glass under both compressive and shear stress. This project employs density functional theory (DFT) and molecular dynamics (MD) simulations with reactive force fields (ReaxFF) to study the key hypothesis and related questions, and theoretical calculation results are tested and validated experimentally using state-of-the-art surface analysis techniques. This project educates undergraduate and graduate students in the engineering and science of materials with a focus on glass and its strength. The research team recruits students from underrepresented groups to work on the project. All students benefit from participation activities associated with various interdisciplinary materials research activities at the Materials Research Institute (MRI) and Material Computation Center (MCC) at Penn State. The team offers computational data to the Nanohub and the Knowledgebase of Interatomic Models (OpenKim) websites, so that their user-base can access these materials for future force field development and validation projects. Selected examples of the ReaxFF and DFT simulations and surface analysis results are integrated in two existing graduate courses.
非技术描述:玻璃的强度和耐磨性是许多消费品的重要性能,包括手机、显示器、汽车/航空航天车窗,以及玻璃的安全性。虽然几种强化工艺,如回火和离子交换,目前在工业上使用,但其科学基础并不完全被理解。这限制了玻璃强度和可靠性的进一步提高。玻璃的强度受制造和处理过程中产生的表面损伤以及玻璃成分的控制。该项目致力于更好地了解机械应力和表面化学(称为机械力化学)的组合效应的研究。这项研究的科学发现对玻璃制造商以及产品开发中的玻璃用户都有直接的好处。技术细节:硅酸盐玻璃表面在环境空气中的机械和机械力化学性能对碱性离子的淋溶及其与含水物种(羟基或水)的交换很敏感。这项研究假设界面剪切或机械变形导致水合物种周围的硅酸盐网络的局部扭曲,使得Si-O-Si网络的桥氧与水合物种之间的距离变得比导致Si-O-Si网络水解所需的临界长度更短。这一假说与玻璃科学中几个突出的重要问题有关,如应力诱导的钠离子输运和金属离子对玻璃网络的催化作用。虽然现有的应力腐蚀理论可以解释在外加拉应力下裂纹的扩展,但它不能完全解释承压水与玻璃接触时在压应力和剪应力下的化学反应。本项目采用密度泛函理论(DFT)和反应力场分子动力学(MD)模拟(ReaxFF)来研究关键假设和相关问题,并利用最先进的表面分析技术对理论计算结果进行了实验验证。该项目培养工程和材料科学方面的本科生和研究生,重点是玻璃及其强度。研究团队从代表性不足的群体中招募学生参与该项目。所有学生都从宾夕法尼亚州立大学材料研究所(MRI)和材料计算中心(MCC)的各种跨学科材料研究活动中受益。该团队向NanoHub和原子间模型知识库(OpenKim)网站提供计算数据,以便他们的用户可以为未来的力场开发和验证项目获取这些材料。ReaxFF和DFT模拟和表面分析结果的精选实例被整合到现有的两门研究生课程中。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Seong Kim其他文献
HEART TRANSPLANT PATIENT OUTCOMES IN A LARGE SINGLE CENTER IN THE WEST COAST DURING THE COVID PANDEMIC
- DOI:
10.1016/s0735-1097(22)03120-5 - 发表时间:
2022-03-08 - 期刊:
- 影响因子:
- 作者:
Gabriel Esmailian;Jignesh K. Patel;Michelle Maya Kittleson;Nikhil Patel;Tahli Singer-Englar;Seong Kim;Lawrence S.C. Czer;Fardad Esmailian;Jon A. Kobashigawa - 通讯作者:
Jon A. Kobashigawa
Institutions for more sustainable cities: eco-efficiency and equity improvements for better environmental management
建设更可持续城市的机构:提高生态效率和公平性,以实现更好的环境管理
- DOI:
10.7282/t3kk9bhh - 发表时间:
2010 - 期刊:
- 影响因子:0
- 作者:
Seong Kim - 通讯作者:
Seong Kim
The Effects of Institutions on the Labour Market Outcomes: Cross-country Analysis
制度对劳动力市场结果的影响:跨国分析
- DOI:
- 发表时间:
2018 - 期刊:
- 影响因子:0
- 作者:
Yong;Seong Kim;Tae Bong Kim - 通讯作者:
Tae Bong Kim
An Enhanced Platform for Bioelectrochemical Systems: A Novel Approach to Characterize Lipid Structure on Graphene
- DOI:
10.1016/j.bpj.2017.11.579 - 发表时间:
2018-02-02 - 期刊:
- 影响因子:
- 作者:
Megan E. Farell;Maxwell Wetherington;Inseok Chae;Manish Shankla;Seong Kim;Aleksei Aksimentiev;Manish Kumar - 通讯作者:
Manish Kumar
Analysis of resin flow during nano-imprinting lithographic process
纳米压印光刻过程中树脂流动分析
- DOI:
- 发表时间:
2008 - 期刊:
- 影响因子:0
- 作者:
Joonhyeon Kang;Seong Kim;Y. S. Woo;W. Lee - 通讯作者:
W. Lee
Seong Kim的其他文献
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{{ truncateString('Seong Kim', 18)}}的其他基金
GOALI: Understanding Tribological Properties of Thermally-Synthesized Carbon
目标:了解热合成碳的摩擦学特性
- 批准号:
2315343 - 财政年份:2024
- 资助金额:
$ 60.8万 - 项目类别:
Standard Grant
Understanding Mesoscale Structures of Nanocrystalline Domains in Silk using Sum Frequency Generation Vibrational Spectroscopy
使用和频产生振动光谱法了解丝绸中纳米晶域的介观结构
- 批准号:
2203635 - 财政年份:2022
- 资助金额:
$ 60.8万 - 项目类别:
Continuing Grant
2022 Gordon Research Conference on Tribology: Understanding Sliding Interfaces to Master Tribological Systems Across Length Scales; Lewiston, Maine; 25 June to 1 July 2022
2022 年戈登摩擦学研究会议:了解滑动界面以掌握跨长度尺度的摩擦学系统;
- 批准号:
2222062 - 财政年份:2022
- 资助金额:
$ 60.8万 - 项目类别:
Standard Grant
Collaborative Research: Mechanistic Understanding of Chemical Activation in Shear-Driven Manufacturing Processes
合作研究:剪切驱动制造过程中化学活化的机理理解
- 批准号:
2038494 - 财政年份:2021
- 资助金额:
$ 60.8万 - 项目类别:
Standard Grant
Mechanochemistry of Silicate Glass Surface: Mixed Modifier Effect on Resistance to Frictional Subsurface Damage
硅酸盐玻璃表面的机械化学:混合改性剂对抵抗次表面摩擦损伤的影响
- 批准号:
2011410 - 财政年份:2020
- 资助金额:
$ 60.8万 - 项目类别:
Continuing Grant
Collaborative Research: Understanding Run-In and Superlubricity of Diamond-Like Carbon Coatings from a Tribochemical Perspective
合作研究:从摩擦化学角度理解类金刚石碳涂层的磨合和超润滑性
- 批准号:
1912199 - 财政年份:2019
- 资助金额:
$ 60.8万 - 项目类别:
Standard Grant
Collaborative Research: Friction on 2D Materials -- Understanding the Critical Role of Edge Chemistry
合作研究:二维材料上的摩擦——了解边缘化学的关键作用
- 批准号:
1727571 - 财政年份:2017
- 资助金额:
$ 60.8万 - 项目类别:
Standard Grant
Lubrication by Chemical Reaction Products at Sliding Interface
滑动界面处的化学反应产物润滑
- 批准号:
1435766 - 财政年份:2014
- 资助金额:
$ 60.8万 - 项目类别:
Standard Grant
Glass Surface Chemistry - Understanding Effects of Alkali Ions on Water Activity on Glass
玻璃表面化学 - 了解碱离子对玻璃水活度的影响
- 批准号:
1207328 - 财政年份:2012
- 资助金额:
$ 60.8万 - 项目类别:
Standard Grant
Environmental Sensitivity of Diamond-Like Carbon (DLC) Friction and Wear
类金刚石碳 (DLC) 摩擦磨损的环境敏感性
- 批准号:
1131128 - 财政年份:2011
- 资助金额:
$ 60.8万 - 项目类别:
Standard Grant
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