Molecularly Detailed Theories of Interfaces: Spectroscopy and Sorption

界面的分子详细理论：光谱学和吸附

• 批准号: 1152362
• 负责人: Brian Space
• 金额: $ 39.05万
• 依托单位: University of South Florida
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-08-01 至 2016-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1152362&HistoricalAwards=false
• 关键词: Molecularly; Detailed; Theories; Interfaces; Spectroscopy

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.

南佛罗里达大学的Brian Space获得了化学系化学结构、动力学和机制项目的奖项，以研究液体和多孔材料界面的结构和动力学。有两个主要的推力。首先是开发和应用和频振动光谱的理论描述，描述实验测量的界面振动线形状。所得的光谱线的形状将被解释为系统，正在积极研究在实验室中，包括含水带电界面。实现界面特异性光谱学的主要限制是解释光谱-什么分子动力学产生光谱特征。第二个重点是了解金属有机骨架材料的吸附作用，这些材料在气体分离、储存和捕获方面具有很大的前景。目标是通过合理设计和改进材料来设计能够选择性捕获目标气体的材料。该计划是使用正在开发的高度精确的力场来描述这些材料及其与山梨酸酯的相互作用。这些新的能量功能将提供详细的见解，需要什么拓扑结构和化学功能，以产生上级功能材料。 这项研究的动机是提供一个基本的理解在原子水平上的接口发生了什么。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。由此产生的工作将是有价值的能源和环境应用中，了解界面和材料的性能是至关重要的。