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

该项目由化学部环境化学科学计划(ECS)资助。它代表了克里斯托弗·纽波特大学分子生物学和化学系的约书亚·D·帕特森教授和瓦格纳学院物理系的阿伦库马尔·夏尔马教授的合作。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。在大气中的气溶胶颗粒中，离子的浓度很高。这些离子参与的反应通常发生在大气气溶胶颗粒的边界上。该项目旨在提高对这些反应的理解。确定了模式气溶胶边界区域内离子的结构和可用性。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。这些学生参加了两所院校之间的交流项目，并接受了互补学科的培训。这一培训拓宽了本科生的研究经验，并在该项目的计算元素和实验元素之间建立了协同作用。气溶胶颗粒中发生的非均相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发生这些反应的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，被认为对多相反应有很大的影响。这个项目利用光谱和计算方法来研究多原子离子的结构。对界面性质(亲和力、界面核分配和离子深度)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量化提高了我们对非均相化学的认识，提高了大气化学模型的预测精度。

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.