Molecularly Detailed Theories of Interfaces: Spectroscopy and Sorption

南佛罗里达大学的Brian Space获得了化学学部化学结构、动力学和机制项目的奖励，研究液体和多孔材料界面的结构和动力学。有两个主要的推动力。首先是发展和应用和频振动光谱学的理论描述，以描述实验测量的界面振动线形。由此产生的光谱线形状将被解释为正在实验室中积极研究的系统，包括含水带电界面。实现界面特定光谱学前景的主要限制是解释光谱-分子动力学产生的光谱特征。第二个重点是了解金属有机框架材料的吸附，这种材料在气体分离、储存和捕获方面表现出很大的前景。目标是通过合理设计和改进材料，设计出能够选择性捕获目标气体的材料。该计划是利用正在开发的高精度力场来描述这些材料及其与sorbates的相互作用。这些新的能量功能将提供详细的见解，以产生优越的功能材料所需的拓扑和化学功能。这项研究的动机是提供一个基本的理解在原子水平的界面上发生了什么。这些理论研究将与领先的实验小组合作进行尖端实验，并将包括本科生和研究生研究人员。在了解界面和材料特性至关重要的能源和环境应用中，由此产生的工作将具有价值。

Brian Space of the University of South Florida is supported by an award from the Chemical Structure, Dynamics and Mechanisms program in the Chemistry Division to study the structure and dynamics of both liquid and porous material interfaces. There are two major thrusts. The first is to develop and apply theoretical descriptions of Sum Frequency Vibrational Spectroscopy that describe interfacial vibrational line shapes measured experimentally. Resulting spectroscopic line shapes will be interpreted for systems that are being actively investigated in the laboratory including aqueous charged interfaces. A primary limitation in realizing the promise of interface specific spectroscopy is in interpreting the spectra - what molecular dynamics produce a spectral signature. The second thrust is to understand sorption in metal organic framework materials that show great promise for gas separation, storage and capture. The goal is to design materials capable of selectively capturing targeted gases by rationally designing and improving the materials. The plan is to describe these materials and their interactions with sorbates using highly accurate force fields that are under development. These new energy functions will provide detailed insights into what topology and chemical functionality is required to produce superior functional materials. The motivation for the research is to provide a fundamental understanding of what happens at interfaces at the atomic level. These theoretical investigations will be performed cooperatively with leading experimental groups performing cutting edge experiments and will include undergraduate and graduate student researchers. The resulting work will be of value in both energy and environmental applications where understanding interfacial and materials properties are critical.