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.

该奖项是根据2021年《美国救援计划法》（公法117-2）全部或部分资助的。 Diamond Jones被授予NSF数学和物理科学，上升博士后研究奖学金（NSF MPS-ASCEND），以开展一项研究和活动计划，与STEM中代表性不足的小组扩大参与有关。在赞助科学家的指导下，琼斯博士的这一奖学金支持题为“ MPS-ASCEND：2D纳米材料和异质结构中蚀刻和插入的第一原则建模”的研究项目。奖学金的主持机构是宾夕法尼亚大学，赞助科学家是安德鲁·拉佩（Andrew Rappe）博士。 拟议的工作将计算化学发展和应用于基本兴趣的非平衡过程，对形成二维纳米材料的形成。拟议的研究的一个关键目标是开发从头算方法，以弥合对金属碳化物形成过程的基本理解。特殊的重点将放在湿化学蚀刻方法上，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，随机性和机器学习建模。扩大的参与计划将涉及宾夕法尼亚大学的女性+化学合作，PI打算在费城公立学校为中学女生提供既定的计划。 PI打算使用社交媒体平台来识别和关注历史上从事物理科学工作的少数群体；这些名称将转发给化学期刊的编辑，以使审稿人的库多样化。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子优点和更广泛的影响评估标准通过评估来支持的。