Collaborative Research: Ion Mobility in Aqueous Acids, Bases, and Salts

合作研究:酸、碱和盐水溶液中的离子淌度

基本信息

  • 批准号:
    2154552
  • 负责人:
  • 金额:
    $ 37.5万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2022
  • 资助国家:
    美国
  • 起止时间:
    2022-06-01 至 2025-05-31
  • 项目状态:
    未结题

项目摘要

With support from the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) Program in the Division of Chemistry, a research team led by Professors Steven Corcelli at the University of Notre Dame and Paul Cremer at Pennsylvania State University is investigating the mobility of ions in water with a fully integrated experimental and theoretical modeling approach. Solutions containing salt, including acids and bases, are essential in many chemical, biological, and environmental processes, and the rates of ion transport are especially relevant to emerging battery technologies employing aqueous electrolytes. However, the detailed molecular mechanism for ion transport, including the role of counterions and ion-pairing, is not fully understood. Thus, the research objective of this project is to explore ionic mobility in water at the molecular level to achieve a unified understanding of the role of counterions and ion-pairing on the structure, dynamics, and mechanisms of ion transport in aqueous acids, bases, and salts. In addition to the broader scientific impacts of the work, the project also includes advanced training opportunities for graduate and undergraduate students, as well as the development of a related laboratory experiment for high school students. Preliminary findings that counterions substantially impact hydroxide mobility suggest that ion-pairing effects are central to acid, base, and salt mobility. This project involves a systematic study of Hofmeister series ions in acid, base, and salt solutions as a function of concentration. Experimentally, diffusion constants are measured by electrochemical impedance spectroscopy, and a combination of Raman and infrared spectroscopy elucidate information about ion structure, hydration, and proton delocalization. Complementary nuclear magnetic resonance spectroscopy measurements yield proton transfer rates and information about the mobility of individual ions. Theoretically, the acids and bases are simulated with ab initio molecular dynamics and the salts with molecular dynamics. Calculations based on the simulations provide the free energy of association between respective ion pairs and aid the interpretation of the experimental Raman and infrared spectra. The spectroscopic and simulation studies synergistically combine to provide a molecular-level understanding of diffusion constant measurements. The combined studies elucidate the impact of counterions on the Grotthuss mechanism of proton hopping and the particular roles of solvent-shared versus contact ion-pairing in aqueous electrolyte solutions. The broader impacts of the work include the importance of better understanding ion mobility for many technological applications, advanced student training opportunities, and development and implementation of a high school laboratory experiment that explores ion-pairing at hydrophobic interfaces.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.
在化学系化学结构,动力学和机制-A(CSDM-A)计划的支持下,由圣母大学的Steven Corcelli教授和宾夕法尼亚州立大学的Paul Cremer教授领导的研究小组正在研究离子在水中的流动性,并采用完全集成的实验和理论建模方法。含有盐的溶液,包括酸和碱,在许多化学、生物和环境过程中是必不可少的,并且离子传输速率与采用水性电解质的新兴电池技术特别相关。然而,离子传输的详细分子机制,包括抗衡离子和离子配对的作用,还没有完全理解。因此,本项目的研究目标是在分子水平上探索离子在水中的迁移率,以统一理解抗衡离子和离子配对对水溶液中酸、碱和盐的离子传输结构、动力学和机制的作用。除了这项工作的更广泛的科学影响外,该项目还包括为研究生和本科生提供高级培训机会,以及为高中生开发相关的实验室实验。初步研究结果表明,抗衡离子大大影响氢氧化物的流动性,离子配对效应是中央的酸,碱,盐的流动性。该项目涉及系统地研究霍夫迈斯特系列离子在酸,碱和盐溶液中作为浓度的函数。在实验上,通过电化学阻抗谱测量扩散常数,并结合拉曼和红外光谱阐明有关离子结构、水合和质子离域的信息。互补核磁共振光谱测量产生质子转移速率和有关单个离子迁移率的信息。理论上,酸和碱用从头算分子动力学模拟,盐用分子动力学模拟。基于模拟的计算提供了相应的离子对之间的关联的自由能,并帮助解释实验拉曼和红外光谱。光谱和模拟研究协同联合收割机提供了一个分子水平的理解扩散常数测量。结合的研究阐明的Grotthuss机制的质子跳跃和特定的作用的溶剂共享与接触离子配对在电解质水溶液中的抗衡离子的影响。这项工作的更广泛影响包括更好地理解离子迁移率对许多技术应用的重要性,高级学生培训机会,以及开发和实施高中实验室实验,探索疏水界面的离子配对。该奖项反映了NSF的法定使命,并被认为值得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来支持。

项目成果

期刊论文数量(1)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Coupled local mode method for simulating vibrational spectroscopy
模拟振动光谱的耦合局域模式方法
  • DOI:
    10.1063/5.0119631
  • 发表时间:
    2022
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Hanson, Matthew D.;Corcelli, Steven A.
  • 通讯作者:
    Corcelli, Steven A.
{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ monograph.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ sciAawards.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ conferencePapers.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ patent.updateTime }}

Steven Corcelli其他文献

Steven Corcelli的其他文献

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

{{ truncateString('Steven Corcelli', 18)}}的其他基金

Dynamics and Vibrational Spectroscopy of Ionic Liquids Mixtures
离子液体混合物的动力学和振动光谱
  • 批准号:
    1565471
  • 财政年份:
    2016
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Standard Grant
CAREER: Computational Studies of Water Dynamics at DNA Interfaces
职业:DNA 界面水动力学的计算研究
  • 批准号:
    0845736
  • 财政年份:
    2009
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Continuing Grant

相似国自然基金

Research on Quantum Field Theory without a Lagrangian Description
  • 批准号:
    24ZR1403900
  • 批准年份:
    2024
  • 资助金额:
    0.0 万元
  • 项目类别:
    省市级项目
Cell Research
  • 批准号:
    31224802
  • 批准年份:
    2012
  • 资助金额:
    24.0 万元
  • 项目类别:
    专项基金项目
Cell Research
  • 批准号:
    31024804
  • 批准年份:
    2010
  • 资助金额:
    24.0 万元
  • 项目类别:
    专项基金项目
Cell Research (细胞研究)
  • 批准号:
    30824808
  • 批准年份:
    2008
  • 资助金额:
    24.0 万元
  • 项目类别:
    专项基金项目
Research on the Rapid Growth Mechanism of KDP Crystal
  • 批准号:
    10774081
  • 批准年份:
    2007
  • 资助金额:
    45.0 万元
  • 项目类别:
    面上项目

相似海外基金

Collaborative Research: FET: Small: Reservoir Computing with Ion-Channel-Based Memristors
合作研究:FET:小型:基于离子通道忆阻器的储层计算
  • 批准号:
    2403559
  • 财政年份:
    2024
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Standard Grant
Collaborative Research: GEM: Propagation and Dissipation of Electromagnetic Ion Cyclotron Waves in the Magnetosphere and Ionosphere
合作研究:GEM:磁层和电离层中电磁离子回旋波的传播和耗散
  • 批准号:
    2247396
  • 财政年份:
    2024
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Standard Grant
Collaborative Research: Mechanistic understanding of chemomechanics in phase-changing electroceramics for sodium-ion batteries
合作研究:钠离子电池相变电陶瓷化学力学的机理理解
  • 批准号:
    2325464
  • 财政年份:
    2024
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Continuing Grant
Collaborative Research: GEM: Propagation and Dissipation of Electromagnetic Ion Cyclotron Waves in the Magnetosphere and Ionosphere
合作研究:GEM:磁层和电离层中电磁离子回旋波的传播和耗散
  • 批准号:
    2247398
  • 财政年份:
    2024
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Standard Grant
Collaborative Research: FET: Small: Reservoir Computing with Ion-Channel-Based Memristors
合作研究:FET:小型:基于离子通道忆阻器的储层计算
  • 批准号:
    2403560
  • 财政年份:
    2024
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Standard Grant
Collaborative Research: Mechanistic understanding of chemomechanics in phase-changing electroceramics for sodium-ion batteries
合作研究:钠离子电池相变电陶瓷化学力学的机理理解
  • 批准号:
    2325463
  • 财政年份:
    2024
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Continuing Grant
Collaborative Research: GEM: Propagation and Dissipation of Electromagnetic Ion Cyclotron Waves in the Magnetosphere and Ionosphere
合作研究:GEM:磁层和电离层中电磁离子回旋波的传播和耗散
  • 批准号:
    2247395
  • 财政年份:
    2024
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Standard Grant
CAS: Collaborative Research: Photophysics and Electron Transfer Reactivity of Ion Radical Excited States
CAS:合作研究:离子自由基激发态的光物理学和电子转移反应性
  • 批准号:
    2246509
  • 财政年份:
    2023
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Standard Grant
Collaborative Research: EAGER: CET: The Dissolution of Li-ion Batteries and Recycling of their Precious Components.
合作研究:EAGER:CET:锂离子电池的溶解及其贵重组件的回收。
  • 批准号:
    2337183
  • 财政年份:
    2023
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Standard Grant
Collaborative Research: Predicting the Mechanical Properties of Biomimetic Apatite Crystals Due to Co and Cr Ion Substitutions
合作研究:预测因 Co 和 Cr 离子取代而产生的仿生磷灰石晶体的机械性能
  • 批准号:
    2323500
  • 财政年份:
    2023
  • 资助金额:
    $ 37.5万
  • 项目类别:
    Standard Grant
{{ showInfoDetail.title }}

作者:{{ showInfoDetail.author }}

知道了