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

MPS-Ascend：二维纳米材料和异质结构中蚀刻和插层的第一原理建模

• 批准号: 2213159
• 负责人: Diamond Jones
• 金额: $ 30万
• 依托单位: Jones, Diamond T
• 依托单位国家: 美国
• 项目类别: Fellowship Award
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-06-01 至 2025-05-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2213159&HistoricalAwards=false
• 关键词: MPS; Ascend; First; Principles; Modeling

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.

该奖项全部或部分根据2021年美国救援计划法案（公法117-2）资助。钻石琼斯被授予NSF数学和物理科学上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的参与有关的研究和活动计划。琼斯博士的奖学金支持题为“MPS-Ascend：二维纳米材料和异质结构中蚀刻和嵌入的第一原理建模”的研究项目，在赞助科学家的指导下。该研究金的主办机构是宾夕法尼亚大学，赞助科学家是Andrew Rappe博士。 拟议的工作开发和应用计算化学的基本利益和实际重要性，形成二维纳米材料的非平衡过程。提出的研究的一个关键目标是发展从头算方法，以桥接金属碳化物形成过程的基本理解。一个特别的重点将是湿化学蚀刻法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妇女+化学合作，PI打算在费城公立学校为中学女生提供一个既定的志愿者计划。PI计划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除在外的少数群体;这些名字将被转发给化学期刊的编辑，以努力使评审人员多样化。该奖项反映了NSF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评审标准进行评估，被认为值得支持。