Tuning Hydrate Properties

调整水合物性质

• 批准号: 2004435
• 负责人: Jennifer Swift
• 金额: $ 50万
• 依托单位: Georgetown University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-07-01 至 2024-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2004435&HistoricalAwards=false
• 关键词: Tuning; Hydrate; Properties

Non-technical AbstractOrganic molecules can crystallize in a variety of forms, some of which include water (hydrates, H) and others that do not (anhydrates, A). H and A forms differ in their physical properties and their relative stabilities. Changes in external parameters such as temperature and relative humidity can induce H to A transformations. Dehydration may be unintentional or intentional, though the mechanism(s) of the reaction and the structure(s) of the final products are difficult to predict. In this project, supported by the Solid State and Materials Chemistry Program in the Division of Materials Research, a deeper understanding of H to A transformations is developed through a combination of data mining efforts and experimental studies. The experimental studies make use of a range of complementary techniques available on site and through collaborations with researchers at United States National Laboratories. Developing a better conceptual framework for understanding water uptake/loss from crystalline solids can significantly improve our ability to predict the properties of this broad class of materials and to employ solid state dehydration as a rational means to create new crystalline forms. The insight gained through these studies has direct implications for materials that touch all aspects of society including pharmaceuticals, foods, electronic and energetic materials. Additionally, this research provides strong interdisciplinary training opportunities for students at many education levels and allows graduate students to gain valuable experience at national laboratories. Technical AbstractHydrates are an important class of molecular crystals, yet our collective understanding and ability to predict dehydration mechanisms and reaction products is quite limited. With support from the Solid State and Materials Chemistry Program in the Division of Materials Research, this research establishes correlations between hydrate packing motifs and specific dehydration mechanisms and anhydrous product topologies. Data mining efforts are used to identify packing motifs which favor particular dehydration mechanisms and anhydrous products. Time resolved synchrotron PXRD (at the Advanced Photon Source) and quasi-elastic neutron scattering (at NIST) are employed to monitor structural changes throughout the dehydration reaction and the associated water dynamics. The predictive power of the correlations identified through these structure-mechanism studies are then rigorously tested through dehydration studies on new hydrate systems. Doping studies which aim to restrict the molecular motions within the hydrate also help to refine our mechanistic understanding of how dehydration reactions occur in crystalline materials. This research provides strong interdisciplinary training opportunities for students at many education levels and allows graduate students to gain valuable experience at national laboratories.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.

有机分子可以以各种形式结晶，其中一些包括水（水合物，H），而另一些不包括水（脱水物，A）。H型和A型在它们的物理性质和它们的相对稳定性方面不同。 外部参数如温度和相对湿度的变化可诱导H到A的转化。脱水可能是无意的或有意的，尽管反应的机制和最终产物的结构难以预测。在这个项目中，由材料研究部的固态和材料化学计划支持，通过数据挖掘工作和实验研究的结合，对H到A的转化有了更深入的了解。实验研究利用了现场现有的一系列补充技术，并与美国国家实验室的研究人员合作。开发一个更好的概念框架来理解结晶固体的吸水/失水，可以显着提高我们预测这一广泛类别材料的性能的能力，并将固态脱水作为一种合理的手段来创造新的结晶形式。 通过这些研究获得的洞察力对涉及社会各个方面的材料有直接的影响，包括药品，食品，电子和能量材料。此外，这项研究为许多教育水平的学生提供了强大的跨学科培训机会，并使研究生能够在国家实验室获得宝贵的经验。 水合物是一类重要的分子晶体，然而我们对脱水机理和反应产物的认识和预测能力相当有限。 在材料研究部固态和材料化学计划的支持下，本研究建立了水合物包装图案与特定脱水机制和无水产品拓扑结构之间的相关性。数据挖掘的努力是用来确定包装图案，有利于特定的脱水机制和无水产品。采用时间分辨同步加速器PXRD（在高级光子源）和准弹性中子散射（在NIST）来监测整个脱水反应和相关水动力学的结构变化。通过这些结构-机理研究确定的相关性的预测能力，然后通过对新水合物系统的脱水研究进行严格测试。旨在限制水合物内分子运动的掺杂研究也有助于完善我们对结晶材料中脱水反应如何发生的机理理解。该研究为不同教育水平的学生提供了强大的跨学科培训机会，并使研究生能够在国家实验室获得宝贵的经验。该奖项反映了NSF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

Urates of colubroid snakes are different from those of boids and pythonids

• DOI: 10.1093/biolinnean/blab052
• 发表时间: 2021-04
• 期刊: Biological Journal of the Linnean Society
• 影响因子: 1.9
• 作者: Alyssa M. Thornton;G. W. Schuett;J. Swift

Cytosine monohydrate under mechanical stress

• DOI: 10.1039/d3ce00293d
• 发表时间: 2023-04-28
• 期刊: CRYSTENGCOMM
• 影响因子: 3.1
• 作者: Fleming, Megan E.;Hooks, Daniel E.;Swift, Jennifer A.
• 通讯作者: Swift, Jennifer A.

Improving Channel Hydrate Stability via Localized Chemical Tuning of the Water Environment

通过水环境的局部化学调节提高通道水合物稳定性

• DOI: 10.1021/acs.cgd.1c00551
• 发表时间: 2021
• 期刊: Crystal Growth & Design
• 影响因子: 3.8
• 作者: Watts, Taylor A.;Niederberger, Sara M.;Swift, Jennifer A.
• 通讯作者: Swift, Jennifer A.

Organic solvates in the Cambridge Structural Database

剑桥结构数据库中的有机溶剂化物

• DOI: 10.1039/d0ce01749c
• 发表时间: 2021
• 期刊: CrystEngComm
• 影响因子: 3.1
• 作者: Werner, Jen E.;Swift, Jennifer A.
• 通讯作者: Swift, Jennifer A.

Hydrate Transformation via Anhydrate Pairs

通过无水物对进行水合物转化

• DOI: 10.1021/acs.cgd.0c00655
• 发表时间: 2020
• 期刊: Crystal Growth & Design
• 影响因子: 3.8
• 作者: Thornton, Alyssa M.;Hall, Victoria M.;Swift, Jennifer A.
• 通讯作者: Swift, Jennifer A.