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
• 负责人: Francesco Paesani
• 金额: $ 78.94万
• 依托单位: University of California-San Diego
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-06-01 至 2025-05-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2102309&HistoricalAwards=false
• 关键词: Disentangling; Many; Body; Effects; Coupling

With support from the Chemical Structure, Dynamics, and Mechanism A program of the Division of Chemistry, Professors Francesco Paesani (University of California – San Diego) and Ryan Steele (The University of Utah) will collaboratively investigate the manner in which charged particles, called ions, interact with water. This hydration of ions drives numerous processes, including biological chemistry, atmospheric chemistry, and renewable-energy chemistry. The response of these chemical species to infrared light provides clues regarding their behavior, but unraveling the details of this behavior from experiments often requires large-scale computer simulations. The two research groups will use new computer simulations to study, at the atomic level, the processes that govern these ion-water interactions. In parallel, the investigators will be involved in outreach and mentoring activities designed to promote science, technology, engineering, and mathematics (STEM) disciplines among students from underrepresented groups. In particular, Professor Paesani will focus on integrating UC San Diego and San Diego community college students in research projects throughout the academic year. Professor Steele will focus on mentoring high-school chemistry teachers through M.S. Program for Secondary School Teachers at the University of Utah as well as in the integration of computational simulations into the high school curriculum.The two research groups will combine newly developed many-body potential energy functions with new local-mode approaches for simulating anharmonic vibrational spectroscopy. This synergy will enable the decomposition of the anharmonic couplings that drive unique vibrational behavior in strong ions and provide insight to recent hydrated-ion experiments. The impact of divalent ions on hydrogen-bonding networks will also be investigated, along with the evolution of hydration behavior of small biomolecular ions. Wherever possible, these investigations will be coupled with recent and forthcoming results from experimental collaborators. Ultimately, these studies will be used to calibrate the potential energy functions and their underlying physics, in order to simulate both small, hydrated ions and condensed-phase solutions.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.

在化学结构，动力学和机制的支持下，化学划分的计划，教授Francesco Paesani（加利福尼亚大学 - 圣地亚哥分校）和Ryan Steele（犹他大学）将协作调查被称为离子的带电粒子与水相互作用的方式。这种离子的水合驱动了许多过程，包括生物化学，大气化学和可再生能源化学。这些化学物种对红外光的反应提供了有关其行为的线索，但是从实验中揭示了这种行为的细节通常需要大规模的计算机模拟。这两个研究小组将使用新的计算机模拟在原子水平上研究控制这些离子 - 水相互作用的过程。同时，调查人员将参与旨在促进代表性不足群体的学生中旨在促进科学，技术，工程和数学（STEM）学科的宣传和心理化活动。尤其是，Paesani教授将专注于整个学年将圣地亚哥分校和圣地亚哥社区大学的学生纳入研究项目。斯蒂尔教授将通过M.S.专注于心理高中化学老师在犹他大学的中学教师以及将计算模拟整合到高中课程中的计划。这两个研究小组将结合新开发的多体势能功能与新的局部模式方法，以模拟过度的振动光谱。这种协同作用将使非谐耦合的分解能够驱动强离子中独特的振动行为，并为最近的水合离子实验提供见识。还将研究二价离子对氢键网络的影响，以及小型生物分子离子的水合行为的演变。在可能的情况下，这些调查将与实验合作者的最新和即将到来的结果相结合。最终，这些研究将用于校准势能函数及其基本物理学，以模拟小型，水合离子和冷凝期解决方案。该奖项反映了NSF的法定任务，并被认为是通过基金会的知识分子优点和更广泛的影响审查标准来通过评估来通过评估来获得的支持。