This CAREER award supports computational research and education aimed at controlling the properties of nanomaterials to more fully exploit the potential of these materials for applications. While successful synthetic strategies have been developed, a complete understanding of the molecular mechanisms underlying the formation of nanomaterials has remained elusive.
The PI will use molecular simulations to study these mechanisms. The PI will focus on examples representative of common synthetic methods, including the synthesis of semiconductor and metal nanoparticles from solutions and of nanowires through a Vapor-Liquid-Solid mechanism. The formation of nanoparticles of molecules through nonphotochemical laser-induced nucleation will also be investigated. The PI aims to propose a general framework to model the formation of nanomaterials, and to gain insight into the molecular mechanisms underlying the formation of nanomaterials. New simulation methods will be devised to determine key thermodynamic properties, unravel the interplay between kinetics and thermodynamics and rationalize the pathway to nucleation and growth.
The PI will build on his computational research to design an interdisciplinary graduate level course on "Molecular Modeling and Simulations". By bridging core computer science courses and traditional science courses, this course is envisioned to be a cornerstone for the PhD program in Scientific Computing. At the undergraduate level, the PI will lead a joint effort between Chemistry and Physics to develop a new degree that will emphasize nanoscience and prepare students for growing scientific opportunities in the nanotechnology-enabled careers of the 21st century. The PI will contribute to the Power ON! outreach program, aimed at 5th-8th graders from reservation-based and rural Upper Midwest school districts. The PI will organize a 3-day summer camp and incorporate a computer-based learning experience to illustrate chemical phenomena related to sustainable energy. The PI will engage in activities that will broaden the participation of underrepresented groups, especially Native Americans.
NON-TECHNICAL SUMMARY
This CAREER award supports computational research and education aimed at understanding how nanoscale materials form and grow, with an eye to develop strategies to control the process. Intermediate between the dimensions of atoms and of bulk matter, nanoscale materials often exhibit unique properties. These are being increasingly exploited in recent years in nanoscience and nanotechnology.
The PI will use computer simulation to advance understanding of the molecular mechanisms that underlie the creation of the "seeds" of nanoscale materials and how they grow to achieve their size and shape with the specific arrangement of atoms. This research aims to determine the pathway of formation of a variety of nanomaterials and may lead to new strategies for improving methods to synthesize these materials. Advances in the understanding of the mechanisms of formation of materials could be potentially transformative for the nanotechnology industry, and, more generally, for industries in which crystallization is a key unit operation such as e.g. for pharmaceutical companies
The PI will build on his computational research to design an interdisciplinary graduate level course on "Molecular Modeling and Simulations". By bridging core computer science courses and traditional science courses, this course is envisioned to be a cornerstone for the PhD program in Scientific Computing. At the undergraduate level, the PI will lead a joint effort between Chemistry and Physics to develop a new degree that will emphasize nanoscience and prepare students for growing scientific opportunities in the nanotechnology-enabled careers of the 21st century. The PI will contribute to the Power ON! outreach program, aimed at 5th-8th graders from reservation-based and rural Upper Midwest school districts. The PI will organize a 3-day summer camp and incorporate a computer-based learning experience to illustrate chemical phenomena related to sustainable energy. The PI will engage in activities that will broaden the participation of underrepresented groups, especially Native Americans.
This award supports activities that will help broaden the participation of underrepresented groups, especially Native Americans.
