MPS-Ascend: First-Principles Modeling of Etching and Intercalation in 2D Nanomaterials and Heterostructures

该奖项的全部或部分资金来自《2021年美国救援计划法案》(公法117-2)。戴蒙德·琼斯被授予NSF数学和物理科学提升博士后研究奖学金(NSF MPS-Ascend)，以开展一项与扩大STEM中代表性不足群体的参与相关的研究和活动。琼斯博士获得的这一奖学金支持了一位赞助科学家指导的名为“MPS-Ascend：2D纳米材料和异质结构中蚀刻和插层的第一原理建模”的研究项目。该奖学金的主办机构是宾夕法尼亚大学，赞助科学家是安德鲁·拉普博士。这项拟议的工作发展并将计算化学应用于对形成二维纳米材料具有根本意义和实际意义的非平衡过程。这项拟议研究的一个关键目标是发展从头算方法，以联系对金属碳化物形成过程的基本理解。特别关注的是湿法化学蚀刻形成二维金属碳化物纳米材料。该方法将结合电子结构计算、统计力学、随机学和机器学习建模。扩大参与计划将涉及与宾夕法尼亚大学的女性+化学合作，在那里，PI打算在费城公立学校为中学女孩提供一个既定的项目作为志愿者。PI打算利用社交媒体平台来识别和突出在物理科学领域工作的历史上被排除在外的少数族裔；这些名字将被转发给化学期刊的编辑，以努力使审稿人员多样化。这一奖项反映了NSF的法定使命，并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 funded in whole or in part under the American Rescue Plan Act of 2021 (Public Law 117-2). Diamond Jones is awarded a NSF Mathematical and Physical Sciences Ascending Postdoctoral Research Fellowship (NSF MPS-Ascend) to conduct a program of research and activities related to broaden participation by groups underrepresented in STEM. This fellowship to Dr. Jones supports the research project entitled " MPS-Ascend: First-Principles Modeling of Etching and Intercalation in 2D Nanomaterials and Heterostructures ", under the mentorship of a sponsoring scientist. The host institution for the fellowship is the University of Pennsylvania, and the sponsoring scientist is Dr. Andrew Rappe. The proposed work develops and applies computational chemistry to non-equilibrium processes of fundamental interest and practical importance to the formation of two dimensional nanomaterials. A key goal of the proposed study is to develop ab initio methods to bridge fundamental understanding of metal carbide formation processes. A special focus will be on the wet chemical etching method to form two-dimensional metal carbide nanomaterials. The methodology will incorporate electronic structure calculations, statistical mechanics, stochastics, and machine learning modeling. The broadening participation plan will involve a collaboration with Women+ Chemistry at the University of Pennsylvania where the PI intends to volunteer with an established program for middle school girls in Philadelphia public schools. The PI intends to use social media platforms to identify and spotlight historically excluded minorities working in the physical sciences; these names will be forwarded to editors of chemical journals in an effort to diversify the pool of reviewers.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.