Sara Mason, PhD
Predicting aqueous aluminum hydroxide nanoparticle reactivity by quantum chemical simulations
Due to inherent structural complexity and heterogeneity of environmental nanoparticles, a great deal of effort has been given to identify highly controllable model analogs for molecular level studies. Giant aluminum polycations such as [Al30O8(OH)56(H2O)24]18+ or “Al30” can be synthesized and characterized, providing immense opportunity for complementary atomistic simulations. In the Mason Group we probe the reactivity, bonding motifs, and possible geometries of Al30 using DFT based simulations and electronic structure analysis. In particular, we seek to understand how Al30 can be used to adsorb aqueous contaminants in applications such as water remediation. The potential impact of the work is to bridge the gap between macroscopic reactivity and molecular-level understanding, which could drive the future of rational design of aqueous nanoparticles for targeted reactivity. Other projects dealing with the structure- property relationships of environmental nanoparticles are also available.
Freshman chemistry for majors and at least one semester of calculus.
Since computational chemistry research is carried out in a "virtual laboratory," it is accessible and safe for all researchers regardless of experience. Undergraduates in our lab have the opportunity to learn quantum simulation packages, to set up and run calculations, and to analyze data in terms of chemical concepts.