Research Areas

1 - Dimension Reduction

2 - Topology

3 - Prediction


Predicting Chemical Transformations and Connecting to Experiment

This thrust will allow us to provide a feedback loop to the other two thrusts and aid in bridging the gap between computational predictions and experiment. We will use the topological descriptors from the reduced energy landscapes generated from the other two thrusts to accelerate molecular simulations to realistic timescales. Subsequently, we will be able to apply the response of the sampled energy landscape to optimizing the chemical conditions used to better understand and predict physicochemical transformations..The ultimate goal would be improved control over the chemical reaction investigated. The model chemical systems under investigation, through a hierarchy of increasing chemical complexity, include the phase behavior of nanoparticle colloidal suspensions with chemically tailorable interparticle interactions, as well as chemical transformations using oxidative catalysis.

Thrust 3 Team Leads:

Yang Zhang (YZ), University of Illinois at Urbana-Champaign

Robert Coridan, University of Arkansas

Annie Gorden, Auburn University