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财年的数学和物理科学的一部分，上升博士后研究奖学金（MPS-ASCEND）。在赞助科学家的心态下，每个奖学金都支持数学和物理科学的主机机构的研究和培训项目，包括对其他学科的申请。 Scott Reum博士的这一奖学金支持他的研究项目，名为“结构稳定的缺陷工程金属有机框架的粗粒建模和合成”。奖学金的主办机构是康奈尔大学，赞助科学家是朱莉娅·德谢玛夏德斯（Julia Dshemuchadse）和菲利普·米尔纳（Phillip Milner）。斯科特·雷姆（Scott Rem）博士将对金属有机框架（MOF）进行研究。拟议的项目由三个特定目的组成：1）为具有几何不匹配的掺杂剂的MOF建立一个粗粒的建模框架； 2）合成缺陷工程的MOF并表征其结构特性； 3）比较不同的局部疾病基序几何形状。框架结构的自组装将通过分子动力学模拟模拟。通过计算结果，将通过溶剂热合成来合成缺陷的金属有机框架，之后它们将通过X射线衍射和电子显微镜技术在结构上表征。将使用计算方法和实验方法研究不同疾病基序的几何形状，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制备的不匹配缺陷的材料将大大扩展可以使用此诺言类别的材料来解锁的结构图案和功能属性。该奖项反映了NSF的法定任务，并被认为是通过基金会的知识分子优点和更广泛的影响审查标准来评估通过评估而被认为是宝贵的。