Molecular Characterization of Water Oxidation in Metal-Organic Frameworks through Computer Simulations

通过计算机模拟对金属有机框架中的水氧化进行分子表征

基本信息

  • 批准号:
    1704063
  • 负责人:
  • 金额:
    $ 44.35万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2018
  • 资助国家:
    美国
  • 起止时间:
    2018-09-01 至 2022-08-31
  • 项目状态:
    已结题

项目摘要

Molecular Characterization of Water Oxidation in Metal-Organic Frameworks through Computer SimulationsComputer simulations have become a powerful tool to gain critical insights into complex molecular processes, which are otherwise difficult to obtain by other means. However, achieving the necessary accuracy for realistic and predictive simulations is a challenge. In this project, Dr. Paesani and his group are developing and applying a novel and powerful simulation methodology to model water oxidation in a class of highly porous solids known as metal-organic frameworks (MOFs). Water oxidation is one of the key reactions in natural photosynthesis. Therefore, understanding the steps involved in water oxidation at the molecular level may aid in the development of artificial photosynthetic systems. MOFs are a relatively new class of materials and are ideal for these catalysts. The studies carried out by Dr. Paesani and his group are advancing both the theory and the computer modeling of MOFs and their chemistry, which are key to the rational development of new catalysts. In parallel with the research activities, an innovative education and outreach plan is being established to introduce freshman and sophomore undergraduate students to computational methods in chemistry and materials research. Dr. Paesani and his group are also promoting interest in STEM disciplines among underprivileged and underrepresented minority students through the development of summer exchange programs at the University of California - San Diego.The fundamental understanding of how to control water oxidation to molecular oxygen is a prerequisite for the development of artificial systems to harvest and convert solar energy as well as to enable visible-light-driven organic synthesis. It is well known that the availability of water as an electron donor opens up a wide variety of reductive processes that can be driven with electricity or sunlight. Since water is one of the ultimate products of fossil fuel combustion, the conversion of H2O molecules back into fuel involves thermodynamically uphill reactions that remove oxygen atoms. In this project, Dr. Paesani and his group are performing fundamental studies to investigate the elementary steps involved in water oxidation reactions in metal-organic frameworks (MOFs). MOFs are a relatively new class of porous materials with large surface areas that have already found application in gas storage (e.g., methane and hydrogen storage), carbon capture, hydrocarbon separation, chemical sensing, nonlinear optics, biomedical imaging, drug delivery, catalysis, electrical and proton conductivity, magnetism, and luminescence. Since MOF structure and physicochemical properties are highly tunable, MOFs represent promising platforms for building efficient functional devices for solar energy harvesting and conversion. Dr. Paesani and his group are developing and applying novel simulation methodologies that combine many-body representations of the molecular interactions with advanced techniques to describe chemical reactivity in the condensed phase to characterize the elementary steps associated with catalytic processes in MOFs. This information is key to the rational design of new MOF structures with properties specifically tailored for solar energy harvesting and conversion. The interdisciplinary nature of the research project represents an extraordinary opportunity for training at the interface of different disciplines, providing bridges and inter-connections between the fundamental laws of physics and the molecular properties of materials at the nanoscale. In this context, mentoring and outreach activities are specifically designed to promote science disciplines among high school and college students from underprivileged and underrepresented minorities through the development and implementation of summer exchange programs at UC San Diego.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.
通过计算机模拟对金属-有机框架中水氧化的分子表征计算机模拟已经成为一种强有力的工具,可以对复杂的分子过程进行关键性的了解,这些过程很难通过其他手段获得。然而,实现现实和预测模拟所需的准确性是一个挑战。在这个项目中,Paesani博士和他的团队正在开发和应用一种新颖而强大的模拟方法,以模拟一类被称为金属有机框架(MOFs)的高度多孔固体中的水氧化。水氧化是自然界光合作用的关键反应之一。因此,在分子水平上理解水氧化的步骤可能有助于人工光合系统的发展。MOFs是一类相对较新的材料,是这些催化剂的理想选择。Paesani博士和他的团队进行的研究正在推进MOFs及其化学的理论和计算机建模,这是合理开发新催化剂的关键。在研究活动的同时,正在建立一个创新的教育和推广计划,向大一和大二的本科生介绍化学和材料研究中的计算方法。 Paesani博士和他的团队还通过在加州大学圣地亚哥分校开展暑期交流项目,促进贫困和代表性不足的少数民族学生对STEM学科的兴趣。对如何控制水氧化为分子氧的基本理解是开发人工系统以收获和转换太阳能以及使可见光-可见光转换为可见光的先决条件。有机合成驱动众所周知,水作为电子供体的可用性开辟了各种各样的还原过程,可以用电力或阳光驱动。由于水是化石燃料燃烧的最终产物之一,因此将H2O分子转化回燃料涉及去除氧原子的化学上坡反应。在这个项目中,Paesani博士和他的团队正在进行基础研究,以研究金属有机框架(MOFs)中水氧化反应的基本步骤。MOF是一类相对较新的具有大表面积的多孔材料,其已经在气体储存中得到应用(例如,甲烷和氢存储)、碳捕获、烃分离、化学传感、非线性光学、生物医学成像、药物递送、催化、导电性和质子导电性、磁性和发光。由于MOF结构和物理化学性质是高度可调的,因此MOF代表了构建用于太阳能收集和转换的高效功能器件的有前途的平台。Paesani博士和他的团队正在开发和应用新的模拟方法,该方法将分子相互作用的联合收割机多体表示与先进技术相结合,以描述凝聚相中的化学反应性,从而表征与MOF中催化过程相关的基本步骤。这些信息对于合理设计具有专门针对太阳能收集和转换的特性的新MOF结构至关重要。该研究项目的跨学科性质代表了在不同学科的界面上进行培训的绝佳机会,为物理学基本定律和纳米级材料的分子特性之间提供了桥梁和相互联系。在这种情况下,指导和推广活动是专门设计的,以促进高中和大学学生从贫困和代表性不足的少数民族通过夏季交流计划在加州大学圣地亚哥分校的发展和实施科学学科。这个奖项反映了NSF的法定使命,并已被认为是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的支持。

项目成果

期刊论文数量(6)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Halogen bonding in UiO-66 frameworks promotes superior chemical warfare agent simulant degradation
  • DOI:
    10.1039/c9cc00642g
  • 发表时间:
    2019-03-25
  • 期刊:
  • 影响因子:
    4.9
  • 作者:
    Kalaj, Mark;Momeni, Mohammad R.;Cohen, Seth M.
  • 通讯作者:
    Cohen, Seth M.
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Francesco Paesani其他文献

Rationalizing the Effect of Mutations on the Editing Efficiency of Adenine Base Editors
  • DOI:
    10.1016/j.bpj.2019.11.1687
  • 发表时间:
    2020-02-07
  • 期刊:
  • 影响因子:
  • 作者:
    Kartik Lakshmi Rallapalli;Francesco Paesani;Alexis Komor
  • 通讯作者:
    Alexis Komor
Many-body potential for simulating the self-assembly of polymer-grafted nanoparticles in a polymer matrix
模拟聚合物基体中聚合物接枝纳米颗粒自组装的多体潜力
  • DOI:
    10.1038/s41524-023-01166-6
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    9.7
  • 作者:
    Yilong Zhou;S. Bore;Andrea R. Tao;Francesco Paesani;Gaurav Arya
  • 通讯作者:
    Gaurav Arya
Making Ice from Stacking-Disordered Crystallites
  • DOI:
    10.1016/j.chempr.2017.12.002
  • 发表时间:
    2017-12-14
  • 期刊:
  • 影响因子:
  • 作者:
    Francesco Paesani
  • 通讯作者:
    Francesco Paesani

Francesco Paesani的其他文献

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{{ truncateString('Francesco Paesani', 18)}}的其他基金

Collaborative Research: CyberTraining: Implementation: Medium: Training Users, Developers, and Instructors at the Chemistry/Physics/Materials Science Interface
协作研究:网络培训:实施:媒介:在化学/物理/材料科学界面培训用户、开发人员和讲师
  • 批准号:
    2321104
  • 财政年份:
    2024
  • 资助金额:
    $ 44.35万
  • 项目类别:
    Standard Grant
Frameworks: Data-Driven Software Infrastructure for Next-Generation Molecular Simulations
框架:下一代分子模拟的数据驱动软件基础设施
  • 批准号:
    2311260
  • 财政年份:
    2023
  • 资助金额:
    $ 44.35万
  • 项目类别:
    Standard Grant
Disentangling Many-Body Effects and Coupling in the Vibrational Spectra of Aqueous Clusters
解开水团簇振动谱中的多体效应和耦合
  • 批准号:
    2102309
  • 财政年份:
    2021
  • 资助金额:
    $ 44.35万
  • 项目类别:
    Standard Grant
Data-Driven Many-Body Models for Molecular Simulations of Ions in Water: From Ionic Clusters to Concentrated Electrolyte Solutions
用于水中离子分子模拟的数据驱动多体模型:从离子簇到浓缩电解质溶液
  • 批准号:
    1954895
  • 财政年份:
    2020
  • 资助金额:
    $ 44.35万
  • 项目类别:
    Standard Grant
SI2-SSE: Enabling Chemical Accuracy in Computer Simulations: An Integrated Software Platform for Many-Body Molecular Dynamics
SI2-SSE:实现计算机模拟中的化学准确性:多体分子动力学集成软件平台
  • 批准号:
    1642336
  • 财政年份:
    2017
  • 资助金额:
    $ 44.35万
  • 项目类别:
    Standard Grant
CAREER: Many-body Ab initio Potentials and Quantum Dynamics Methods for "First Principles" Simulations in Solution: Hydration, Vibrational Spectroscopy, & Proton Transfer/Trans
职业:解决方案中“第一原理”模拟的多体从头计算势和量子动力学方法:水合、振动光谱、
  • 批准号:
    1453204
  • 财政年份:
    2015
  • 资助金额:
    $ 44.35万
  • 项目类别:
    Standard Grant
Computer Modeling of Proton Conduction in Metal-Organic Frameworks
金属有机框架中质子传导的计算机建模
  • 批准号:
    1305101
  • 财政年份:
    2013
  • 资助金额:
    $ 44.35万
  • 项目类别:
    Continuing Grant
Molecular simulations of water uptake and nitrogen oxides reactions on aerosol surfaces
气溶胶表面吸水和氮氧化物反应的分子模拟
  • 批准号:
    1111364
  • 财政年份:
    2011
  • 资助金额:
    $ 44.35万
  • 项目类别:
    Continuing Grant

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  • 批准号:
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  • 财政年份:
    2021
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Characterization of Ultra-High Molecular Weight Oilfield Polymers for Optimal Chemical Enhanced Oil Recovery Performance and Reuse of Produced Water
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  • 批准号:
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  • 财政年份:
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CAREER: Molecular Scale Characterization of Water Adsorption on Surfaces Relevant to Cirrus Cloud Formation
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    1351383
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Characterization of tannate and lignosulfonate molecular layers on steel and aluminum: Development of environmentally-friendly corrosion inhibitors for water-treatment technologies
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    2013
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  • 项目类别:
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