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

Jones, Diamond T, South Euclid OH

Investigators

Abstract

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.