Thesis Defense: Joe Napoli, Markland Group

Thesis Defense: Joe Napoli, Markland Group
Date
Fri April 19th 2019, 10:00am - 12:00pm
Location
Clark S361

Thesis Defense: Joe Napoli, Markland Group

About the Talk

"Dynamics of hydrogen bonds and proton defects in the condensed phase"

Proton transport in hydrogen bonded liquids, which occurs via proton hops between neighboring molecules, underpins systems ranging from voltage-gated channels in biology to proton exchange membrane materials. Owing to the wide range of solvation structures the proton adopts and the forming and breaking of chemical bonds that occurs during the transport process, uncovering the interplay between the structural and dynamical features arising in these systems remains a significant challenge. I will show how one can approach these systems using ab initio and path integral molecular dynamics simulations that incorporate both nuclear and electronic quantum effects. In particular, I will show how these simulations help to elucidate recent 2D-IR experiments as well as provide details of the relaxation timescales and the mechanism of proton hopping in solution.