Elucidating the Interplay Between Non-equilibrium Transport, Adsorption, Separation, & Reaction Processes in Complex Environments on Experimental Time Scales

Elucidating Interplay image

The long term vision of this project is to develop and demonstrate an extensible, iteration-based framework of theoretical models and implementations that provide a powerful platform to elucidate the interplay between non-equilibrium transport, adsorption, separation, and reaction kinetics for complex environments at experimentally relevant time and length scales. These types of processes are extremely difficult to model and are pervasive in chemical and materials applications of interest to DOE. 

We propose to develop a framework of theoretical and computational models that will enable a flexible, iterative approach to discovering and understanding complex, non-equilibrium processes at multiple time and length scales. This will be accomplished through three main objectives:

  1. Develop high-accuracy electronic structure theory methods capable of treating complex, interacting environments in extended chemical systems; 
  2. Develop theoretical strategies to connect high-accuracy electronic structure with dynamic, reactive, and other non-equilibrium processes; and 
  3. Develop robust approaches to address time and length scales relevant for catalytic and separation processes.

The team effort provides unique capabilities in electronic structure theory development and implementation on exascale computing infrastructure as well as simulation expertise in complex catalytic environments. 

This research was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Computational and Theoretical Chemistry program. Ames National Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DEAC02-07CH11358.

Project Members:

Principal Investigator: Theresa Windus

Co-PIs: James Evans, Mark Gordon, Da-jiang Liu

Staff Scientists: Yong Han, Buu Pham, Ryan Richard, Jonathan Waldrop, Peng Xu