Synergistic Computational and Experimental Magnetic Resonance Studies of Nanocrystalline Zeolites

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))来阐明纳米沸石的结构和性质。纳米沸石(晶体尺寸小于50 nm)是一种用途广泛的多孔纳米材料，在催化、药物输送、成像、环境保护和传感等领域具有广泛的应用前景。在基础水平上表征纳米沸石的物理性质是实现这些创新应用的关键。与传统的微晶沸石相比，纳米沸石的显著优势是增加了外表面积，可以通过官能化来调整表面化学。外表面的利用将导致新型双功能纳米沸石的开发和应用。通过对磁共振参数的协同量子化学计算，如化学位移、四极耦合常数、g值和超精细相互作用，将加强实验研究。在这些研究中，与纳米沸石有关的三个主要问题将通过磁共振技术和现代计算方法的结合来解决，包括：1)纳米沸石的表面结构、吸附和反应；2)纳米沸石的离子交换和功能化；以及3)用于成像和药物输送的双功能纳米沸石的开发。不同学生的参与是拟议研究的组成部分。这些学生正在接受一个重要的跨学科研究领域的培训，该领域涉及物理化学、材料化学以及纳米科学和纳米技术。拉森教授将继续努力为她的研究项目招收不同的学生群体。她将继续成功地将研究和教育结合起来，特别是在她对纳米科学和纳米技术的兴趣方面。她参与了一个合作的化学教育项目，重点是为K-12的受众开发与纳米科学和纳米技术有关的实验室实验和推广活动。作为该项目的一部分，她将通过编制包含纳米材料实践活动的外展工具包，将这些努力扩展到当地的高中和小学。

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.