Research project title

Predicting aqueous aluminum hydroxide nanoparticle reactivity by quantum chemical simulations

Research description

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. 

Undergraduate minimum qualifications

Freshman chemistry for majors and at least one semester of calculus.

Undergraduate role

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.