Synergistic Computational and Experimental Magnetic Resonance Studies of Nanocrystalline Zeolites

纳米晶沸石的协同计算和实验磁共振研究

• 批准号: 0847974
• 负责人: Sarah Larsen
• 金额: $ 45万
• 依托单位: University of Iowa
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-15 至 2013-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0847974&HistoricalAwards=false
• 关键词: Synergistic; Computational; Experimental; Magnetic; Resonance

In this award, funded by the Experimental Physical Chemistry Program of the Division of Chemistry, Professor Sarah Larsen, together with her undergraduate and graduate student researchers, will use magnetic resonance techniques (nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR)) to elucidate the structure and properties of nanocrystalline zeolites. Nanocrystalline zeolites (with crystal sizes of less than 50 nm) are versatile, porous nanomaterials with potential applications in a broad range of areas including catalysis, drug delivery, imaging, environmental protection, and sensing. The characterization of the physical properties of nanocrystalline zeolites on a fundamental level is critical to the realization of these innovative applications. The distinct advantage of nanocrystalline zeolites over conventional microcrystalline zeolites is the increased external surface area that can be functionalized in order to tailor the surface chemistry. The utilization of the external surface will lead to the development and application of novel bifunctional, nanocrystalline zeolites. The experimental studies will be enhanced by synergistic quantum chemical calculations of magnetic resonance parameters, such as chemical shifts, quadrupole coupling constants, g-values and hyperfine interactions. In these studies, three main issues related to nanocrystalline zeolites will be addressed through the combination of magnetic resonance techniques and modern computational methods including: 1) surface structure, adsorption, and reactivity of nanocrystalline zeolites; 2) ion-exchange and functionalization of nanocrystalline zeolites, and 3) development of bifunctional nanocrystalline zeolites for applications in imaging and drug delivery.The participation of a diverse group of students is an integral part of the proposed research. These students are being trained in an important, interdisciplinary research area at the interface of physical chemistry, materials chemistry and nanoscience and nanotechnology. Professor Larsen will continue her efforts to recruit a diverse group of students to her research program. She will continue to successfully integrate research and education particularly with respect to her interest in nanoscience and nanotechnology. She is involved in a collaborative chemical education project focused on developing laboratory experiments and outreach activities related to nanoscience and nanotechnology for K-12 audiences. As part of this project, she will extend these efforts to include outreach to the local high schools and elementary schools through the preparation of outreach kits containing hands-on activities with nanomaterials.

在这个由化学系实验物理化学项目资助的奖项中，Sarah Larsen教授将与她的本科生和研究生研究人员一起，使用磁共振技术（核磁共振（NMR）和电子顺磁共振（EPR））来阐明纳米晶体沸石的结构和性质。纳米晶沸石（晶体尺寸小于50纳米）是一种用途广泛的多孔纳米材料，在催化、药物输送、成像、环境保护和传感等广泛领域具有潜在的应用前景。纳米晶沸石的物理性质在基础水平上的表征是实现这些创新应用的关键。纳米晶沸石相对于传统微晶沸石的明显优势在于其增加的外表面积可以被功能化，从而调整表面化学性质。外表面的利用将导致新型双功能纳米晶沸石的开发和应用。实验研究将通过协同量子化学计算磁共振参数，如化学位移，四极耦合常数，g值和超精细相互作用来增强。在这些研究中，将通过磁共振技术和现代计算方法的结合来解决与纳米沸石有关的三个主要问题，包括：1)纳米沸石的表面结构、吸附和反应性；2)离子交换和功能化纳米晶分子筛；3)双功能纳米晶分子筛在成像和药物传递中的应用。不同学生群体的参与是拟议研究的一个组成部分。这些学生在物理化学、材料化学、纳米科学和纳米技术的交叉点上接受重要的跨学科研究领域的培训。拉森教授将继续努力为她的研究项目招募不同群体的学生。她将继续成功地将研究和教育结合起来，特别是在纳米科学和纳米技术方面。她参与了一个合作化学教育项目，重点是为K-12学生开发与纳米科学和纳米技术相关的实验室实验和推广活动。作为该项目的一部分，她将通过编写包含纳米材料实践活动的外联包，将这些努力扩展到当地的高中和小学。