[Aspuru-Guzik Group List] THEOCHEM: Adam Willard, next Wednesday
by Romero Fontalvo, Jhonathan
Hi all,
Professor Adam Willard from MIT (http://willardgroup.mit.edu/index.html) will
be visiting our group next Wednesday, March 29th, as part of the Theochem
lecture series. His research focuses on the application of quantum dynamics
and statistical mechanics to understand how disorder impacts the properties
of light-harvesting materials, water interfaces and polymers. He is also
interested in the chemical dynamics of aqueous electrode interfaces. *Please
contact me in your are interested in lunch, dinner or a meeting slot. *For
all of you planning to become faculty, this is a great opportunity to talk
to a young faculty member.
Cheers,
Jhonathan
*Abstracts.*
P*art I: “Nanoscale Disorder Drives the Dynamics of Excitons in Molecular
Semiconductors"*
Many organic electronic materials are composed of soft condensed matter
that is both electronically active and disordered on the nanoscale. The
electronic properties of these materials can depend sensitively on the
details of molecular morphology, reflecting a complex coupling between
excited electrons and the disordered nuclear environment. To better
understand this coupling and how nanoscale disorder affects the
electronic dynamics in these materials we utilize numerical simulation. In
this talk I describe our approach to unraveling the effects of nanoscale
disorder on the dynamics of excitons, which utilizes atomistic simulation,
coarse-grained models, and quantum dynamics.
*Part II: "What Can Interfacial Water Molecules Tell Us About Solute
Structure?”*
The molecular structure of bulk liquid water reflects a molecular tendency
to engage in tetrahedrally coordinated hydrogen bonding. At a solute
interface water’s preferred three-dimensional hydrogen bonding network must
conform to a locally anisotropy interfacial environment. Interfacial water
molecules adopt configurations that balance water-solute and water-water
interactions. The arrangements of interfacial water molecules, therefore
encode information about the effective solute-water interactions. This
solute-specific information is difficult to extract, however, because
interfacial structure also reflects water’s collective response to an
anisotropic hydrogen bonding environment. Here I present a methodology
for characterizing the molecular-level structure of liquid water interface
from simulation data. This method can be used to explore water’s static
and/or dynamic response to a wide range of chemically and topologically
heterogeneous solutes such as proteins.
--
Jonathan Romero Fontalvo
*Ph.D. Student in Chemical Physics*
*Harvard University*
Website: https://sites.google.com/site/jonathanromeroswebsite/