The Center for Institutional Research Computing’s September seminar will be given by Dr. Joel Kress. from the Theoretical Division of Los Alamos National Laboratory

The talk will be held in SPARK 227, coffee and light refreshments will be served.

Multi-scale Simulation of Carbon Capture Systems

The development and scale up of cost effective carbon capture processes is of paramount importance to enable the widespread deployment of these technologies to significantly reduce greenhouse gas emissions. The U.S. Department of Energy initiated the Carbon Capture Simulation Initiative (CCSI) in 2011 with the goal of developing a computational toolset that would enable industry to more effectively identify, design, scale up, operate, and optimize promising concepts.  The first half of the presentation will introduce the CCSI Toolset consisting of basic data submodels, steady-state and dynamic process models, process optimization and uncertainty quantification tools, and high-resolution filtered computational-fluid-dynamics (CFD) submodels.   The second half of the presentation will describe a high-fidelity model of a mesoporous silica supported, polyethylenimine (PEI)-impregnated solid sorbent for CO₂ capture. The sorbent model includes a detailed treatment of transport and amine-CO₂-H₂O interactions based on quantum chemistry calculations.  Using a Bayesian approach for uncertainty quantification, we calibrate the sorbent model to Thermogravimetric (TGA) data.