Coarse-Grained Modelling and Synthesis of Structurally Stable Defect-Engineered Metal-Organic Frameworks

结构稳定的缺陷工程金属有机框架的粗粒度建模和合成

• 批准号: 2139237
• 负责人: Reum Scott
• 金额: $ 30万
• 依托单位: Scott, Reum
• 依托单位国家: 美国
• 项目类别: Fellowship Award
• 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=2139237&HistoricalAwards=false
• 关键词: Coarse; Grained; Modelling; Synthesis; Structurally

This award is made as part of the FY 2021 Mathematical and Physical Sciences Ascending Postdoctoral Research Fellowships (MPS-Ascend). Each fellowship supports a research and training project at a host institution in the mathematical and physical sciences, including applications to other disciplines, under the mentorship of a sponsoring scientist. This fellowship to Dr. Scott Reum supports his research project entitled "Coarse-Grained Modelling and Synthesis of Structurally Stable Defect-Engineered Metal-Organic Frameworks." The host institution for the fellowship is Cornell University, and the sponsoring scientists are Dr. Julia Dshemuchadse and Phillip Milner. Dr. Scott Rem, will conduct research on Metal-Organic Frameworks (MOF). The proposed project consists of three specific aims: 1) Build a coarse-grained modeling framework for MOFs with geometrically mismatched dopants; 2) Synthesize defect-engineered MOFs and characterize their structural properties; 3) Compare different local disorder motif geometries. The self-assembly of framework structures will be simulated with a coarse-grained model via molecular dynamics. Informed by the computational results, defect-engineered metal–organic frameworks will be synthesized via solvothermal synthesis, after which they will be structurally characterized by x-ray diffraction and electron microscopy techniques. The geometries of different disorder motifs will be investigated using both computational and experimental approaches, while the functional properties of the defect-engineered compounds will be characterized using spectroscopic methods. The mismatched defect-containing materials prepared as part of this program will greatly expand the structural motifs and functional properties that can be unlocked using this promising class of materials.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.

该奖项是 2021 财年数学和物理科学提升博士后研究奖学金 (MPS-Ascend) 的一部分。每项奖学金都支持主办机构在数学和物理科学方面的研究和培训项目，包括在资助科学家的指导下在其他学科的应用。 Scott Reum 博士的这项奖学金支持他的研究项目，题为“结构稳定缺陷工程金属有机框架的粗粒度建模和合成”。该奖学金的主办机构是康奈尔大学，赞助科学家是 Julia Dshemuchadse 博士和 Phillip Milner。 Scott Rem 博士将进行金属有机框架 (MOF) 的研究。该项目包括三个具体目标：1）为具有几何不匹配掺杂剂的 MOF 建立粗粒度建模框架； 2）合成缺陷工程MOF并表征其结构性能； 3）比较不同的局部无序图案几何形状。框架结构的自组装将通过分子动力学用粗粒度模型进行模拟。根据计算结果，缺陷工程金属有机框架将通过溶剂热合成来合成，之后将通过 X 射线衍射和电子显微镜技术对其进行结构表征。将使用计算和实验方法研究不同无序基序的几何形状，同时将使用光谱方法表征缺陷工程化合物的功能特性。作为该计划的一部分准备的不匹配的含缺陷材料将极大地扩展使用此类有前途的材料可以解锁的结构图案和功能特性。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。