Atomistic Modeling: "There's Plenty of Room at the Bottom*"

Center for Research Computing
Google Citations

Our group tackles fundamental problems over a wide range of subject areas using state-of-the-art atomistic modeling methods. Many of our projects involve designing new materials or tuning existing materials for applications relating to energy and the environment. We use the tools of statistical mechanics and quantum mechanics to tackle problems such as heterogeneous and homogeneous catalysis, adsorption, diffusion, and separation of fluids in nanoporous sorbents, quantum effects in adsorption and diffusion, and prediction of thermophysical properties from molecular-level information. Projects include: designing new materials for enhanced proton transport; capture and conversion of CO2 to value-added products; adsorption, transport, detection and destruction of toxic chemicals in multi-functional hybrid nanoporous materials; design of catalytic materials; designing functionalized nanoproous materials for water purification; and hydrogen storage.

*The quote "There's Plenty of Room at the Bottom" comes from the title of a talk given by R.P. Feynman, December 1959, laying out the foundational vision for what we now call "nanotechnology"

Congratulations to Sid Achar for winning the 2023 CoMSEF Graduate Student Award at the Annual AIChE meeting in Orlando, FL!

The citation for his award reads "Using Deep Learning Potentials and Graph Lattice Models to Engineer Optimal Proton Conducting Membranes for Fuel Cells"
Here is a link to the announcement from CoMSEF on X

Meeting Schedule (Wednesday 2PM in 1145 BEH unless otherwise noted):

Date Presenter
2/7/24 Priyanka
2/14/24 Priyanka,Chinmay
2/21/24 Priyanka,Chinmay
2/28/24 Tae Hoon
3/6/24 Lakshmi
3/13/24 Siddarth, Priyanka
3/20/24 No meeting (ACS meeting)
4/10/24 Lakshmi
4/17/24 Tae Hoon
4/24/24 Caitlyn
5/1/24 Chinmay
5/8/24 Siddarth