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

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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.