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:
    2154651
  • 负责人:
  • 金额:
    $ 34.5万
  • 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。实验上,扩散常数测量电化学阻抗谱,和拉曼和红外光谱的组合阐明有关离子结构,水合作用,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(0)
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Paul Cremer其他文献

GLIDE Score: A Scoring System for Prediction of Procedural Success in Tricuspid Valve Transcatheter Edge-to-Edge Repair.
GLIDE 评分:用于预测三尖瓣经导管边对边修复手术成功率的评分系统。
  • DOI:
    10.1016/j.jcmg.2024.04.008
  • 发表时间:
    2024
  • 期刊:
  • 影响因子:
    0
  • 作者:
    M. Gerçek;Akhil Narang;M. I. Körber;K. Friedrichs;J. Puthumana;Maria Ivannikova;Mohamed Al;Paul Cremer;Abigail S. Baldridge;Zhiying Meng;P. Luedike;James D. Thomas;T.K. Rudolph;Tobias Geisler;Tienush Rassaf;Roman Pfister;Volker Rudolph;Charles J. Davidson
  • 通讯作者:
    Charles J. Davidson
Feasibility of Non-Invasive Screening for Coronary Allograft Vasculopathy with Positron Emission Tomography Derived Myocardial Blood Flow Assessment
  • DOI:
    10.1016/j.cardfail.2019.07.531
  • 发表时间:
    2019-08-01
  • 期刊:
  • 影响因子:
  • 作者:
    Zarina Sharalaya;Andrew Noll;Paul Cremer;Randall C. Starling;W.H. Wilson Tang
  • 通讯作者:
    W.H. Wilson Tang
GENDER SPECIFIC FACTORS ASSOCIATED WITH MAJOR ADVERSE CARDIOVASCULAR EVENTS: INSIGHTS FROM ACCELERATE
  • DOI:
    10.1016/s0735-1097(18)30743-5
  • 发表时间:
    2018-03-10
  • 期刊:
  • 影响因子:
  • 作者:
    Peta King;Paul Cremer;Stephen Nicholls;A. Lincoff;Venu Menon;Jeffrey Riesmeyer;Giacomo Ruotolo;Julie St John;Ellen McErlean;Steven Nissen
  • 通讯作者:
    Steven Nissen
TCT-74 Baseline Left Ventricular Hypertrophy and 5-Year Outcomes after Transcatheter Aortic Valve Replacement: An Analysis of the PARTNER Trials and Registries
  • DOI:
    10.1016/j.jacc.2019.08.112
  • 发表时间:
    2019-10-01
  • 期刊:
  • 影响因子:
  • 作者:
    Holly Gonzales;Pamela Douglas;Philippe Pibarot;Rebecca Hahn;Omar Khalique;Wael Jaber;Paul Cremer;Neil Weissman;Federico Asch;Yiran Zhang;Zachary Gertz;Sammy Elmariah;Marie-Annick Clavel;Vinod Thourani;Melissa Daubert;Maria Alu;Martin Leon;Brian Lindman
  • 通讯作者:
    Brian Lindman
IMPLICATIONS OF WORSENING RIGHT VENTRICULAR FUNCTION FOLLOWING TRANSCATHETER OR SURGICAL AORTIC VALVE REPLACEMENT: INSIGHTS FROM PARTNER2A
  • DOI:
    10.1016/s0735-1097(17)34355-3
  • 发表时间:
    2017-03-21
  • 期刊:
  • 影响因子:
  • 作者:
    Paul Cremer;L. Leonardo Rodriguez;Yiran Zhang;Maria Alu;Brian Lindman;Alan Zajarias;Rebecca Hahn;Stamatios Lerakis;S. Chris Malaisrie;Pamela Douglas;Philippe Pibarot;Lars Svensson;Martin Leon;Wael Jaber
  • 通讯作者:
    Wael Jaber

Paul Cremer的其他文献

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{{ truncateString('Paul Cremer', 18)}}的其他基金

Rules for Ion Pairing in Aqueous Interfacial Structures
水界面结构中离子对的规则
  • 批准号:
    2305129
  • 财政年份:
    2023
  • 资助金额:
    $ 34.5万
  • 项目类别:
    Standard Grant
Hydrophobic and Electrostatic Driving Forces for Ion Adsorption to Polymers and Extended Interfaces
离子吸附到聚合物和扩展界面的疏水和静电驱动力
  • 批准号:
    2004050
  • 财政年份:
    2020
  • 资助金额:
    $ 34.5万
  • 项目类别:
    Standard Grant
PFI-TT: A High-Throughput Instrument for Measuring the Stability of Liquid Formulations of Therapeutic Proteins
PFI-TT:用于测量治疗性蛋白质液体制剂稳定性的高通量仪器
  • 批准号:
    1919083
  • 财政年份:
    2019
  • 资助金额:
    $ 34.5万
  • 项目类别:
    Standard Grant
INFEWS: N/P/H20: From Antinutrients to Water Pollutants: Exploring the Behavior of Polyphosphate Anions in Aqueous Solutions
INFEWS:N/P/H20:从抗营养剂到水污染物:探索多磷酸根阴离子在水溶液中的行为
  • 批准号:
    1709735
  • 财政年份:
    2017
  • 资助金额:
    $ 34.5万
  • 项目类别:
    Continuing Grant
Investigating the Interactions of Ions with Polypeptides
研究离子与多肽的相互作用
  • 批准号:
    1413307
  • 财政年份:
    2014
  • 资助金额:
    $ 34.5万
  • 项目类别:
    Standard Grant
Probing Protein-Salt Interactions with Microfluidics and Nonlinear Optics
利用微流体和非线性光学探测蛋白质-盐相互作用
  • 批准号:
    0809854
  • 财政年份:
    2008
  • 资助金额:
    $ 34.5万
  • 项目类别:
    Continuing Grant
CAREER: The Behavior of Proteins at the Solid-Liquid Interface Monitored in situ with Infrared-Visible Sum Frequency Generation: Investigating the Role of Interfacial Water
职业:利用红外-可见光和频生成原位监测固-液界面蛋白质的行为:研究界面水的作用
  • 批准号:
    0094332
  • 财政年份:
    2001
  • 资助金额:
    $ 34.5万
  • 项目类别:
    Standard Grant
NSF-NATO POSTDOCTORAL FELLOWSHIPS
NSF-北约博士后奖学金
  • 批准号:
    9633841
  • 财政年份:
    1996
  • 资助金额:
    $ 34.5万
  • 项目类别:
    Fellowship Award

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