New Experimental and Theoretical Frameworks for the Study of Nuclear Spin State Lifetimes

研究核自旋态寿命的新实验和理论框架

• 批准号: 2108205
• 负责人: Alexej Jerschow
• 金额: $ 46.5万
• 依托单位: New York University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-09-01 至 2024-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2108205&HistoricalAwards=false
• 关键词: New; Experimental; Theoretical; Frameworks; Study

With support from the Chemical Measurement and Imaging Program in the Division of Chemistry, Professor Alexej Jerschow and his group at New York University are investigating the magnetic properties of molecules, and their capacity for storing information. These magnetic properties are at the heart of nuclear magnetic resonance (NMR), a technique enabling medical imaging, the study of molecular structure and dynamics, and the characterization of materials. The work will involve both experimental and computational aspects, seeking improved understanding of the underlying structures and processes. Students participating in this work will be broadly educated in experiment and theory related to analytical techniques, nuclear magnetic resonance, and quantum mechanics. Through collaboration with the Pratt Institute, the team will participate in projects using spectroscopic techniques for art conservation, work that is expected to engage a diverse group of students from non-traditional pathways. In this project, the Jerschow group is studying nuclear spin singlet states with potential for storing magnetization and information over periods much exceeding usual spin-lattice relaxation times. These properties may lead to new classes of contrast agents for magnetic resonance imaging, and enable measurements of slow dynamic processes. The project seeks a thorough understanding of the nature of nuclear spin singlet state relaxation, thereby potentially unlocking hitherto untapped potential. At the conclusion of this study, the Jerschow group aims to have established a combined experimental, theoretical, and computational basis for the study of nuclear spin singlet lifetime limiting factors including situations of relevance for physiological conditions. The work will include NMR spectroscopy methodology as well as computational efforts. Secondary goals include the establishment of new measurement paradigms (e.g. symmetrization/desymmetrization), the characterization of obscure relaxation mechanisms such as scalar relaxation of the second kind, and spin-rotation, and the generation of novel approaches to predict NMR properties from molecular dynamics simulations, which could facilitate the development of new structural and dynamics probes.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在化学系化学测量与成像项目的支持下，纽约大学Alexej Jerschow教授和他的团队正在研究分子的磁性及其存储信息的能力。这些磁性是核磁共振（NMR）的核心，核磁共振是一种医学成像、分子结构和动力学研究以及材料表征的技术。这项工作将涉及实验和计算两个方面，寻求对潜在结构和过程的更好理解。参与这项工作的学生将接受与分析技术、核磁共振和量子力学相关的实验和理论的广泛教育。通过与普拉特学院的合作，该团队将参与使用光谱技术进行艺术保护的项目，这项工作有望吸引来自非传统途径的不同学生群体。在这个项目中，Jerschow小组正在研究核自旋单重态，这些态具有存储磁化和信息的潜力，其周期远远超过通常的自旋晶格弛豫时间。这些特性可能会导致新型的磁共振成像造影剂，并使慢动态过程的测量成为可能。该项目旨在彻底了解核自旋单重态弛缓的本质，从而潜在地释放迄今尚未开发的潜力。在本研究结束时，Jerschow小组的目标是为研究核自旋单重态寿命限制因素（包括与生理条件相关的情况）建立一个实验、理论和计算相结合的基础。这项工作将包括核磁共振光谱方法以及计算工作。次要目标包括建立新的测量范式（如对称/非对称），表征模糊的弛豫机制，如第二类标量弛豫和自旋-旋转，以及从分子动力学模拟中产生新的方法来预测核磁共振性质，这可以促进新的结构和动力学探针的发展。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Weak nuclear spin singlet relaxation mechanisms revealed by experiment and computation

• DOI: 10.1039/d1cp05537b
• 发表时间: 2022-02-28
• 期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
• 影响因子: 3.3
• 作者: Kharkov，Boris;Duan，Xueyou;Jerschow，Alexej
• 通讯作者: Jerschow，Alexej

31 P spin–lattice and singlet order relaxation mechanisms in pyrophosphate studied by isotopic substitution, field shuttling NMR, and molecular dynamics simulation

通过同位素取代、场穿梭核磁共振和分子动力学模拟研究焦磷酸盐中的 31 P 自旋晶格和单重态弛豫机制

• DOI: 10.1039/d2cp03801c
• 发表时间: 2022
• 期刊: Physical Chemistry Chemical Physics
• 影响因子: 3.3
• 作者: Korenchan, David E.;Lu, Jiaqi;Sabba, Mohamed;Dagys, Laurynas;Brown, Lynda J.;Levitt, Malcolm H.;Jerschow, Alexej
• 通讯作者: Jerschow, Alexej