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

该奖项是作为2021财年数学和物理科学上升博士后研究奖学金（MPS-Ascend）的一部分。每项研究金在一名赞助科学家的指导下，支助在一个东道机构进行的数学和物理科学研究和培训项目，包括应用于其他学科。Scott Reum博士的奖学金支持他的研究项目“结构稳定缺陷工程金属有机框架的粗粒建模和合成”。“该研究金的主办机构是康奈尔大学，赞助科学家是朱莉娅·德舍穆查兹博士和菲利普米尔纳。 Scott Rem博士将对金属有机框架（MOF）进行研究。该项目包括三个具体目标：1）构建一个几何失配掺杂的MOFs粗粒度建模框架; 2）合成缺陷工程MOFs并表征其结构特性; 3）比较不同的局部无序基序几何结构。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，将通过溶剂热合成来合成缺陷工程金属有机框架，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。不同的无序图案的几何形状将使用计算和实验方法进行研究，而缺陷工程化合物的功能特性将使用光谱方法进行表征。作为该计划的一部分，不匹配的含缺陷材料将极大地扩展使用这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。

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.