Water-dihalogen interactions: from clusters to liquids and solids

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。在这个由实验物理化学项目支持的项目中，加州大学欧文分校的Kenneth Janda教授和Wytze Van der Veer博士将使用荧光泵探针和多光子电离质谱（MPI-TOF）来测量含有水和溴的团簇的电子和振动光谱。对数据的分析将得出键能和水与溴之间相互作用的更微妙的性质。x射线衍射和拉曼测量的固相（或固溶体）笼形物水合物晶体也将进行。计算方法将用于测试从聚类研究中确定的模型相互作用势是否足以理解凝聚相水合物体系。理论工作将与匹兹堡大学和墨西哥莫雷洛斯州立大学的同事合作完成。虽然拟议的研究侧重于水-溴系统，但这些发现将促进我们对笼形物-水合物系统的总体理解，包括与能源和气候变化问题直接相关的二氧化碳和甲烷水合物。除了研究活动，Janda教授和他的团队还将通过开发一种廉价的丙烷水合物制备设备，为将天然气水合物引入K-12和文科课程创造材料。这将使高中和小型学院的教师能够促进对笼形水合物的理解，这将使学生了解它们在国家能源供应中的作用及其对气候变化的影响。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).In this project supported by the Experimental Physical Chemistry Program, Professor Kenneth Janda and Dr. Wytze Van der Veer of the University of California at Irvine will employ fluorescence pump-probe and multi-photon ionization mass spectrometry (MPI-TOF) to measure the electronic and vibrational spectra of clusters containing water and bromine. Analysis of the data will yield bond energies and more subtle properties of the interaction between water and bromine. X-ray diffraction and Raman measurements on solid phase (or solid solution) clathrate hydrate crystals will also be performed. Computational methods will be employed to test whether the model interaction potentials determined from the cluster studies are sufficient to understand the condensed phase hydrate systems. Theoretical work will be done in collaboration with colleagues at the University of Pittsburgh, and the State University of Morelos, Mexico.While the proposed research focuses on water-bromine systems, the findings will advance our understanding of clathrate-hydrate systems in general, including CO2 and methane hydrates which are directly relevant to energy and climate change issues. In addition to research activities, Professor Janda and his team will create materials to introduce gas hydrates into the K-12 and Liberal Arts curriculum by developing an inexpensive apparatus for the preparation of propane hydrate. This will allow instructors in high schools and small colleges to promote the understanding of clathrate hydrates, which will enable students to understand their role in the nation's energy supply and their effect on climate change.