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

该奖项全部或部分由《2021年美国救援计划法案》（公法117-2）资助。Diamond Jones被授予NSF数学和物理科学提升博士后研究奖学金（NSF MPS-Ascend），以开展与扩大STEM中代表性不足的群体参与相关的研究和活动计划。琼斯博士的研究项目名为“MPS-Ascend：二维纳米材料和异质结构中蚀刻和插层的第一性原理建模”，由一位赞助科学家指导。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。提出的工作发展和应用计算化学的基本利益和实际重要性的非平衡过程，形成二维纳米材料。提出的研究的一个关键目标是开发从头算方法，以建立对金属碳化物形成过程的基本理解。一个特别的焦点将是湿化学蚀刻法，以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。扩大参与计划将包括与宾夕法尼亚大学的妇女+化学合作，PI打算在费城公立学校为中学女生建立的项目中担任志愿者。PI打算利用社交媒体平台来识别和关注在物理科学领域工作的历史上被排斥的少数族裔；这些名字将被转发给化学期刊的编辑，以使审稿人多样化。该奖项反映了美国国家科学基金会的法定使命，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 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.