Dynamics of Ions and Molecules in Concentrated Electrolyte and Acid Solutions
浓电解质和酸溶液中离子和分子的动力学
基本信息
- 批准号:1954392
- 负责人:
- 金额:$ 70万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:2020
- 资助国家:美国
- 起止时间:2020-08-01 至 2024-01-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Water is the most important liquid on Earth. It is involved in a vast number of technological applications as well as being fundamental to biology. Our understanding of water, at least in its pure form, is quite extensive. Water molecules interact with each other via hydrogen bonding, where a partially positively charged hydrogen atom on one molecule is attracted to a partially negatively charged oxygen on another molecule. Hydrogen bonding causes liquid water to have a significantly ordered structure, even ice-like in places. Most of the time in nature and human-conceived technologies, water has other chemicals in it, and when the concentration of these chemicals is high, much of what we know about pure water no longer applies. Instead of connecting with each other, water molecules become attracted to the positive and negative ions of the salt or acid species. In this project funded by the Chemical Structure, Dynamics and Mechanisms-A Program of the Division of Chemistry, Professor Michael Fayer and his students at Stanford University are employing a two-dimensional infrared laser spectroscopy technique (2D-IR) to explore the structure and dynamics of aqueous solutions containing high concentrations of salts and acids. Infrared spectroscopy reveals the vibrational motions of molecules. 2D-IR reveals how one molecule’s vibrations are affected by vibrations of nearby molecules, or the motions of nearby ions. This project uses ultrafast laser pulses, a tenth of a trillionth of a second, to make direct measurements on the dynamics and structure of salt and acid solutions. Ultrafast 2D-IR can also reveal how water molecules reorient themselves when they encounter other molecules or ions. Although the structure and dynamics of concentrated acid and salt solutions are very important to living systems and many industrial technologies, there is a great deal that remains to learn about them. Two graduate students are involved in this research project. In addition to gaining experience in advanced laser techniques, they are also being training in theory and computational techniques that aid in the interpretation of the experimental data.Aqueous electrolyte solutions are important do to their ubiquity in chemistry, biology, and industrial applications such as fuel cells, water desalination and battery technology. Ion solvation structure, ion clustering and dynamics, and the dynamics of the water hydrogen bond networks are among the interesting aspects of salt solutions. Concentrated electrolyte solutions are sometimes referred to as “water-in-salt.” In these solutions, the hydrogen bond network among water molecules is severely disturbed. The ions cannot be fully solvated by water molecules and form pairs, solvent mediated pairs, and clusters. The crowded ionic environment, which produces strong electric fields, will restrain the motions of water molecules. This project involves experimental and theoretical investigations of the dynamics, structure, and interaction of ions and water in concentrated aqueous salt solutions and acid solutions using various types of new ultrafast two-dimensional infrared (2D IR) spectroscopies and ab-initio molecular dynamics simulations. Previous studies of water dynamics in concentrated ionic solutions used the oxygen-deuterium (OD) stretch of dilute HOD as the vibrational probe. However, the short vibrational lifetime (1.8 picoseconds) makes it impossible to observe relatively slow processes that occur in concentrated salt solutions. This study employs long-lived vibrational probes, e.g., the CN stretch of methylthiocyanate, whose relatively narrow absorption spectra makes it possible to obtain detailed information on acid and salt solutions. 2D IR experiments are being conducted on both concentrated salt and acid solutions. 2D IR chemical exchange spectroscopy directly measures the proton hopping time in acid solutions. Polarization selective 2D IR (PS2DIR) experiments measure water molecule orientational relaxation. The new experiments are being combined with high level ab initio molecular dynamics simulations, which are being performed in collaboration with Profs. Thomas Markland of Stanford University and Aurora Clark of Washington State University.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.
水是地球上最重要的液体。它涉及到大量的技术应用,也是生物学的基础。我们对水的理解,至少是纯净的水,是相当广泛的。水分子通过氢键相互作用,其中一个分子上的部分带正电的氢原子被另一个分子上的部分带负电的氧吸引。氢键导致液态水具有明显的有序结构,在某些地方甚至像冰一样。大多数时候,在自然界和人类设想的技术中,水中含有其他化学物质,当这些化学物质的浓度很高时,我们所知道的许多关于纯净水的知识不再适用。水分子不是相互连接,而是被盐或酸物种的正离子和负离子吸引。在这项由化学结构、动力学和机理-化学系计划资助的项目中,斯坦福大学的Michael Fayer教授和他的学生正在使用二维红外激光光谱技术(2D-IR)来探索含有高浓度盐和酸的水溶液的结构和动力学。红外光谱揭示了分子的振动运动。2D-IR揭示了一个分子的振动如何受到附近分子的振动或附近离子的运动的影响。这个项目使用超快激光脉冲,十亿分之一秒,直接测量盐和酸溶液的动力学和结构。超快的2D-IR还可以揭示水分子在遇到其他分子或离子时如何重新定向。虽然浓酸和浓盐溶液的结构和动力学对生命系统和许多工业技术非常重要,但仍有很多东西需要了解。两名研究生参与了这项研究项目。除了获得先进激光技术的经验外,他们还在接受理论和计算技术方面的培训,以帮助解释实验数据。水电解质溶液对它们在化学、生物和工业应用(如燃料电池、水淡化和电池技术)中的普及具有重要作用。离子溶剂化结构、离子聚集和动力学以及水氢键网络的动力学是盐溶液中有趣的方面。浓缩电解液有时被称为“盐中之水”。在这些溶液中,水分子之间的氢键网络被严重扰乱。离子不能完全被水分子和形式对、溶剂介导性对和团簇完全溶剂化。拥挤的离子环境会产生强大的电场,这将抑制水分子的运动。该项目利用各种新型的超快二维红外光谱和从头算分子动力学模拟,对离子和水在浓水盐溶液和酸性溶液中的动力学、结构和相互作用进行了实验和理论研究。以前对浓离子溶液中水动力学的研究使用稀氢氧的氧-氢伸展(OD)作为振动探针。然而,短的振动寿命(1.8皮秒)使得我们不可能观测到在浓盐溶液中发生的相对缓慢的过程。这项研究使用了长寿命的振动探针,例如甲硫氰酸酯的CN伸展,其相对较窄的吸收光谱使其有可能获得有关酸和盐溶液的详细信息。在浓盐和酸性溶液上都进行了2D IR实验。二维红外化学交换光谱直接测量了质子在酸性溶液中的跳跃时间。极化选择二维红外光谱(PS2DIR)实验测量了水分子的取向弛豫。新的实验正在与高级从头计算分子动力学模拟相结合,这些模拟是与教授合作进行的。斯坦福大学的托马斯·马克兰和华盛顿州立大学的奥罗拉·克拉克。这一奖项反映了NSF的法定使命,并通过使用基金会的智力优势和更广泛的影响审查标准进行评估,被认为值得支持。
项目成果
期刊论文数量(8)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Ion/Water Network Structural Dynamics in Highly Concentrated Lithium Chloride and Lithium Bromide Solutions Probed with Ultrafast Infrared Spectroscopy
用超快红外光谱探测高浓度氯化锂和溴化锂溶液中的离子/水网络结构动力学
- DOI:10.1021/acs.jpcb.2c08792
- 发表时间:2023
- 期刊:
- 影响因子:0
- 作者:Roget, Sean A.;Heck, Tristan R.;Carter-Fenk, Kimberly A.;Fayer, Michael D.
- 通讯作者:Fayer, Michael D.
Proton Transfer from a Photoacid to Water: First Principles Simulations and Fast Fluorescence Spectroscopy
质子从光酸转移到水:第一原理模拟和快速荧光光谱
- DOI:
- 发表时间:2021
- 期刊:
- 影响因子:0
- 作者:Walker, Alice R.;Wu, Boning;Meisner, Jan;Fayer, Michael D.;Martínez, Todd J.
- 通讯作者:Martínez, Todd J.
Water Dynamics and Structure of Highly Concentrated LiCl Solutions Investigated using Ultrafast IR Spectroscopy
使用超快红外光谱研究高浓度 LiCl 溶液的水动力学和结构
- DOI:
- 发表时间:2022
- 期刊:
- 影响因子:15
- 作者:Roget, Sean A.;Carter-Fenk, Kimberly A.;Fayer, Michael D.
- 通讯作者:Fayer, Michael D.
Concentration Dependence of Dynamics and Structure among Hydrated Magnesium Ions: An Ultrafast Infrared Study
- DOI:10.1021/acs.jpcb.3c00300
- 发表时间:2023-03-30
- 期刊:
- 影响因子:3.3
- 作者:Hung,Samantha T.;Roget,Sean A.;Fayer,Michael D.
- 通讯作者:Fayer,Michael D.
Dynamics of Acrylamide Hydrogels, Polymers, and Monomers in Water Measured with Optical Heterodyne-Detected Optical Kerr Effect Spectroscopy
用光学外差检测光学克尔效应光谱测量水中丙烯酰胺水凝胶、聚合物和单体的动力学
- DOI:10.1021/acs.jpcb.2c08164
- 发表时间:2023
- 期刊:
- 影响因子:0
- 作者:Van Wyck, Stephen J.;Fayer, Michael D.
- 通讯作者:Fayer, Michael D.
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Michael Fayer其他文献
Michael Fayer的其他文献
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{{ truncateString('Michael Fayer', 18)}}的其他基金
Investigations of Concentrated Salt and Acid Solutions Using Ultrafast Nonlinear Spectroscopy
使用超快非线性光谱研究浓盐和酸溶液
- 批准号:
2319637 - 财政年份:2023
- 资助金额:
$ 70万 - 项目类别:
Standard Grant
Dynamics of Mesoscopically Structured Molecular Liquids
介观结构分子液体的动力学
- 批准号:
1461477 - 财政年份:2015
- 资助金额:
$ 70万 - 项目类别:
Continuing Grant
Dynamics and Structure in Complex Molecular Systems
复杂分子系统的动力学和结构
- 批准号:
1157772 - 财政年份:2012
- 资助金额:
$ 70万 - 项目类别:
Continuing Grant
Dynamics in Complex Molecular Condensed Matter Systems-Renewal
复杂分子凝聚态系统动力学-更新
- 批准号:
0652232 - 财政年份:2007
- 资助金额:
$ 70万 - 项目类别:
Continuing Grant
Dynamics in Complex Molecular Condensed Matter Systems
复杂分子凝聚态系统的动力学
- 批准号:
0332692 - 财政年份:2003
- 资助金额:
$ 70万 - 项目类别:
Continuing Grant
Dynamics of Molecules in Complex Molecular Materials
复杂分子材料中的分子动力学
- 批准号:
0088942 - 财政年份:2000
- 资助金额:
$ 70万 - 项目类别:
Continuing Grant
Acquisition of Instrumentation for the Study of Dynamics in Solid State Systems
购置用于固态系统动力学研究的仪器
- 批准号:
9111436 - 财政年份:1991
- 资助金额:
$ 70万 - 项目类别:
Standard Grant
Dynamics in Molecular Solid State Systems
分子固态系统动力学
- 批准号:
8718959 - 财政年份:1988
- 资助金额:
$ 70万 - 项目类别:
Continuing Grant
相似海外基金
Dynamics of molecules and ions in the gas phase
气相中分子和离子的动力学
- 批准号:
194328-2006 - 财政年份:2010
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$ 70万 - 项目类别:
Discovery Grants Program - Individual
Dynamics of molecules and ions in the gas phase
气相中分子和离子的动力学
- 批准号:
194328-2006 - 财政年份:2009
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- 批准号:
194328-2006 - 财政年份:2008
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$ 70万 - 项目类别:
Discovery Grants Program - Individual
Dynamics of molecules and ions in the gas phase
气相中分子和离子的动力学
- 批准号:
194328-2006 - 财政年份:2007
- 资助金额:
$ 70万 - 项目类别:
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High-Resolution Imaging of Photodissociation Dynamics in Ions and Neutral Molecules
离子和中性分子光解离动力学的高分辨率成像
- 批准号:
0715300 - 财政年份:2007
- 资助金额:
$ 70万 - 项目类别:
Continuing Grant
Dynamics of molecules and ions in the gas phase
气相中分子和离子的动力学
- 批准号:
194328-2006 - 财政年份:2006
- 资助金额:
$ 70万 - 项目类别:
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Dynamics of molecules and ions in electric fields
电场中分子和离子的动力学
- 批准号:
194328-2001 - 财政年份:2005
- 资助金额:
$ 70万 - 项目类别:
Discovery Grants Program - Individual
Dynamics of molecules and ions in electric fields
电场中分子和离子的动力学
- 批准号:
194328-2001 - 财政年份:2004
- 资助金额:
$ 70万 - 项目类别:
Discovery Grants Program - Individual
Dynamics of molecules and ions in electric fields
电场中分子和离子的动力学
- 批准号:
194328-2001 - 财政年份:2003
- 资助金额:
$ 70万 - 项目类别:
Discovery Grants Program - Individual
Dynamics of molecules and ions in electric fields
电场中分子和离子的动力学
- 批准号:
194328-2001 - 财政年份:2002
- 资助金额:
$ 70万 - 项目类别:
Discovery Grants Program - Individual