RUI: Thermodynamics of Nucleation: From Water to Atmospheric Aerosols

通过这一奖项，化学系的环境化学科学计划资助巴克内尔大学的乔治·希尔兹教授确定与大气气溶胶有关的分子复合体的结构和能量。这些复合体是由大气中发现的水分子、硫酸分子和其他痕量分子形成的。这些复合体很重要，因为它们与云形成的基本基础有关，而云形成的机制目前尚不清楚。该项目也产生了广泛的影响，通过它的模型，同样的学生，包括少数族裔和女性，在整个本科阶段都参与了持续和富有成效的本科生研究经验。乔治·希尔兹教授和他的同事们正在进行一项联合计算/实验研究，以建立形成氢键复合体的最低能量结构和热力学。这些研究允许评估最先进的计算化学方法对可直接比较的水团簇进行建模的能力，并帮助指导最先进的微波光谱实验。谢尔兹小组正在确定含有硫酸、碱和水的分子簇的结构和热力学，这些分子簇被认为是中性和离子云凝聚核。这些方法预计将能够预测所有潜在相关复合体的相对丰度，从而洞察哪些复合体在云核形成过程中具有大气重要性。在更广泛的意义上，这里正在开发的技术可能会为大气科学家提供新的方法，将空气质量/组成与云核/模式发展联系起来。

With this award, the Environmental Chemical Sciences Program of the Division of Chemistry is funding Professor George Shields of Bucknell University to determine structures and energies of molecular complexes relevant to atmospheric aerosols. These complexes are formed from water molecules, sulfuric acid molecules, and other trace molecules found in the atmosphere. These complexes are important because they are relate to the fundamental basis of how clouds form, and the mechanism for cloud formation is currently not known. The project is also having a broad impact through its model of a sustained and productive undergraduate research experience involving the same students, including minorities and women, throughout their undergraduate years.Professor George Shields and co-workers are purusing a joint computational/experimental study toward establishing the minimum energy structures and the thermodynamics for formation of hydrogen-bonded complexes. These studies allow for the assessment of the ability of state-of-the-art computational chemistry methods to model water clusters that can be directly compared, and help guide state-of-the-art microwave spectroscopy experiments. The Shields group is determining the structures and thermodynamics of molecular clusters containing sulfuric acid, bases, and water, that are believed to serve as neutral and ionic cloud condensation nuclei. These methods are expected to allow for the prediction of the relative abundance of all potentially relevant complexes, providing insight on which ones are of atmospheric importance in the cloud nucleation process. In a much broader sense, the techniques being developed here may provide atmospheric scientists with new ways to relate air quality/composition to cloud nucleation/pattern development.