Project Info
Chloride radical mediated oxidation of per- and polyfluoroalkyl substances (PFAS)
Shubham Vyas
svyas@mines.edu
Project Goals and Description:
Per- and polyfluoroalkyl substances (PFASs) are ubiquitous environmental contaminants. PFASs are manmade chemicals that have been used in a wide variety of consumer goods and many different industrial processes. However, since PFASs are extremely robust compounds, nature does not degrade them, and traditional techniques to remove contaminants from water does not work for them. PFASs have also been detected in the atmosphere, and it was found that PFASs can chemical transform in the atmosphere. Chlorine radical is one of the intermediates that can possibly cause oxidation of PFASs in the atmosphere. This project will look at the potential for chlorine radical to chemically transform PFAS in the atmosphere using density functional theory calculations along with kinetic modeling.
More Information:
Grand Challenge: Provide access to clean water.
Primary Contacts:
Shubham Vyas (svyas@mines.edu)
Student Preparation
Qualifications
Some exposure in performing chemical computations
Must have taken organic chemistry and physical chemistry I
TIME COMMITMENT (HRS/WK)
4-8
SKILLS/TECHNIQUES GAINED
Using supercomputing facilities at Mines
Performing quantum chemical computations to obtain kinetic and thermodynamic parameters
Performing kinetic modeling of chemical reactions
MENTORING PLAN
The student will meet weekly with the PI (Shubham Vyas), and can meet more than once with the graduate student mentor.
The student is also expected to at least make one group meeting presentation each semester.
Preferred Student Status
Junior
Senior