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RUI: Collaborative Research: Quantifying the Interfacial Partitioning and the Structural Modifications of Polyatomic Ions in Model Aerosol Systems

RUI：合作研究：量化模型气溶胶系统中多原子离子的界面分配和结构修饰

基本信息

批准号：
1708635
负责人：
Joshua Patterson
金额：
$ 24万
依托单位：
Christopher Newport University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2017
资助国家：
美国
起止时间：
2017-08-01 至 2023-09-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1708635&HistoricalAwards=false
关键词：
RUI Collaborative Research Quantifying Interfacial

项目摘要

This project is funded by the Environmental Chemical Science Program (ECS) of the Chemistry Division. It represents a collaboration between Professor Joshua D. Patterson of the Department of Molecular Biology and Chemistry at Christopher Newport University and Professor Arunkumar Sharma of the Physical Sciences Department at Wagner College. They use a combined experimental and computational approach to study the properties of ions containing many atoms (polyatomic ions). Ions are found in large concentrations in aerosol particles throughout the atmosphere. These ions participate in reactions that often take place in the boundary of atmospheric aerosol particles. This project aims to improve understanding of these reactions. The structures and availabilities of the ions within the boundary region of model aerosols are determined. The research is carried out by the investigators and their undergraduate students. The students who participate in the project gain experience in physical, computational, and atmospheric chemistry. The students participate in an exchange program between the two institutions and receive training in the complementary disciplines. This training broadens the undergraduate research experience and builds synergy between the computational and experimental elements of the project.Heterogeneous reactions that occur in aerosol particles are of critical importance to the atmosphere. They are a crucial component of chemical reaction cycles linked to Arctic and Antarctic ozone loss, tropospheric ozone production, and acid rain. Despite the importance of these reactions, the ability to predict their outcomes is limited by the complexity of the environment where these reactions occur. Interfaces have unique chemical properties that cannot be described by gas or liquid properties. The preferential allocation of ions to the interface, a process not observed in liquids, is believed to have a strong impact on heterogeneous reactions. This project utilizes spectroscopic and computation methods to examine the structures of polyatomic ions. Interfacial properties (affinity, interfacial-core partitioning, and ion depth) are quantified. The approach uses reverse micelles (aqueous droplets in a non-polar liquid) as model systems for atmospheric aerosols. The quantification of the interfacial properties of polyatomic ions improves our knowledge of heterogeneous chemistry and the predictive accuracy of atmospheric chemistry models.

该项目由化学部环境化学科学计划（ECS）资助。它代表了约书亚D.克里斯托弗纽波特大学分子生物学和化学系的帕特森和瓦格纳学院物理科学系的阿伦库马尔·夏尔马教授。他们使用实验和计算相结合的方法来研究含有许多原子的离子（多原子离子）的性质。离子在整个大气中的气溶胶颗粒中浓度很高。这些离子参与的反应往往发生在大气气溶胶颗粒的边界。该项目旨在提高对这些反应的理解。确定了模型气溶胶边界区域内离子的结构和有效性。这项研究是由调查人员和他们的本科生进行的。参与该项目的学生将获得物理，计算和大气化学方面的经验。学生参加两个机构之间的交流计划，并接受互补学科的培训。这项培训拓宽了本科生的研究经验，并建立了该项目的计算和实验元素之间的协同作用。气溶胶颗粒中发生的非均匀反应对大气至关重要。它们是与北极和南极臭氧损失、对流层臭氧产生和酸雨有关的化学反应循环的重要组成部分。尽管这些反应很重要，但预测其结果的能力受到这些反应发生环境的复杂性的限制。界面具有独特的化学性质，不能用气体或液体性质来描述。离子优先分配到界面，这是在液体中没有观察到的过程，被认为对非均相反应具有强烈的影响。本计画利用光谱学与计算方法来研究多原子离子的结构。界面特性（亲和力，界面核分区，和离子深度）进行了量化。该方法使用反胶束（非极性液体中的水滴）作为大气气溶胶的模型系统。多原子离子界面性质的定量化提高了我们对非均相化学的认识和大气化学模型的预测精度。

项目成果

期刊论文数量（5）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Ionic partitioning of KCl in AOT reverse micelles from molecular dynamics simulations

分子动力学模拟中 KCl 在 AOT 反胶束中的离子分配

DOI：
10.1016/j.fluid.2023.113904
发表时间：
2023
期刊：
Fluid Phase Equilibria
影响因子：
2.6
作者：
Crowder, Max;Lizarraga, Isabel;Patterson, Joshua D.;Sharma, Arun K.
通讯作者：
Sharma, Arun K.

Interfacial Structure and Partitioning of Nitrate Ions in Reverse Micelles

DOI：
10.1021/acs.jpca.8b09751
发表时间：
2019-01-10
期刊：
JOURNAL OF PHYSICAL CHEMISTRY A
影响因子：
2.9
作者：
Blackshaw, K. Jacob;Varmecky, Meredith G.;Patterson, Joshua D.
通讯作者：
Patterson, Joshua D.

Computational analysis of water dynamics in AOT reverse micelles

AOT 反胶束中水动力学的计算分析

DOI：
10.1016/j.molliq.2023.121340
发表时间：
2023
期刊：
Journal of Molecular Liquids
影响因子：
6
作者：
Crowder, Max;Tahiry, Frozan;Lizarraga, Isabel;Rodriguez, Stephanie;Peña, Nathaly;Sharma, Arun K.
通讯作者：
Sharma, Arun K.

Polarizability of Pyruvate Anion in Small Water Clusters

小水团簇中丙酮酸阴离子的极化率