Professor Sara E. Mason awarded NSF CAREER Grant
CAREER: Developing Quantum Nanogeochemistry for Molecular Studies and Inclusive Education
With support from the Environmental Chemical Sciences Program
The goal of this project is to develop quantum nanogeochemistry as a platform to provide fundamental understanding of environmental nanoparticle (ENP) structure-reactivity, to merge distinct theories of ENP reactivity, and to recruit community college (CC) students for training opportunities at the University level. The research strategy is to carry out Density Functional Theory (DFT)-based simulations on two classes of ENPs: Aqueous aluminum hydroxides modeled as Giant Aluminum Polycations (GAPs) and mineral-water interfaces modeled as Periodic Slab Models (PSMs). Expected scientific outcomes of fundamental importance are orbital-based descriptions of ENP reactivity that will be developed into conceptual models based on perturbation theory or as extensions of bond-valence theory. The transformative potential of the research lies in developing the ability to understand and ultimately predict the reactivity of environmental interfaces. The technical project goals will help to establish yet under-utilized quantum-based studies as a vital approach to environmental science, and the developed new insights about molecular processes at nanogeochemical interfaces will influence related focus areas such as surface science, catalysis, materials science, solid state physics and physical chemistry. While pursuing the technical goals of the project, a major emphasis will be placed on an outreach program with a mission to engage CC students in education and research activities that will help train this pool of next generation scientists. By identifying and working with students from CCs, it may be possible to recover STEM enrollment and to inform CC students at an early stage about options for advanced degrees and research careers. Outreach seminars, CC transfer student targeted advising, and research positions for CC or CC transfer students all contribute to the broader impact of the project.