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

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。每个研究金在一名赞助科学家的指导下，支持一个主办机构的数学和物理科学研究和培训项目，包括对其他学科的申请。这项给Scott Reum博士的奖学金支持他的研究项目，题为“结构稳定的缺陷工程金属-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博士。斯科特·雷姆博士将对金属-有机骨架(MOF)进行研究。该项目包括三个具体的目标：1)建立一个几何不匹配的MOF的粗粒度建模框架；2)合成缺陷工程MOF并表征其结构性质；3)比较不同的局域无序基元几何形状。骨架结构的自组装将通过分子动力学的粗粒度模型来模拟。在计算结果的指导下，将通过溶剂热合成方法合成缺陷工程化金属-有机骨架，并用X射线衍射仪和电子显微镜对其结构进行表征。不同无序基序的几何构型将用计算和实验方法研究，而缺陷工程化合物的功能性质将用光谱方法表征。作为该计划的一部分准备的不匹配的含有缺陷的材料将极大地扩展使用这类前景看好的材料可以解锁的结构主题和功能特性。该奖项反映了NSF的法定使命，并已通过使用基金会的智力优势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.