Anca Gál Ostace

Modeling, Optimization and Uncertainty Quantification of Solids-Based CO2 Capture Technologies

In this work, state-of-the-art equation-oriented (EO) mathematical models of a fixed-bed contactor for CO2 adsorption and moving-bed reactors for gas-, and solid-fueled CLC processes are developed. The solid-fueled MB model is a multi-zonal model for the CLC of coal. Large-scale nonlinear optimization problems are solved for simultaneous optimization of design and operating conditions for the CLC processes. Further, a Bayesian parameter estimation and model building framework is proposed and used to quantify the parameter and model form uncertainty in the CO2 adsorption isotherm and CLC OC reduction kinetic models by using experimental data from our research collaborators. The model form discrepancy is described by a set of orthogonal functions which are naturally suitable and efficient for uncertainty propagation to the unit/process model in which they are employed. By using the joint posterior distribution of the model and discrepancy parameters and including discrepancy functions in the isotherm and kinetic models coupled with the EO unit/process reactor models, the effect of the uncertainty inherent to the bench-scale adsorption/kinetic models on key process variables of the large-scale systems are evaluated.

• Ostace A, Chen Y, Parker R, Mebane D, Okoli C, Lee A, Tong A, Fan L S, Biegler L T,  Burgard A P, Miller D C, Bhattacharyya D, “Kinetic Model Development and Bayesian Uncertainty Quantification for the Complete Reduction of Fe-based Oxygen Carriers with CH4, CO, and H2 for Chemical Looping Combustion”, 252, 117512, Chemical Engineering Science, 2022

• Hughes R, Kotamreddy G, Ostace A, Bhattacharyya D, Siegelman R, Parker S, Didas S, Long J, Omell B, Matuszewski M, “Isotherm, Kinetic, and Process Modeling and Techno-Economic Analysis of a Fixed Bed Temperature Swing Adsorption Process for a Diamine-Appended Metal-Organic Framework”,  Energy & Fuels, 35,  6040-6055, 2021 

• Ostace A, Kocan K, Mebane D, Schmal, P, Bhattacharyya D, “Probabilistic Model Building with Uncertainty Quantification and Propagation for a Dynamic Fixed Bed CO2 Capture Process”,  Energy & Fuels, 34, 2516-2532, 2020 

• Okoli C, Ostace A, Nagouda S, Lee A, Tong A, Burgard A, Bhattacharyya D, Miller D, “A Framework for the Optimization of Chemical Looping Combustion Processes”, Powder Technology, 365, 149-162, 2020 

• Ostace A, Lee A, Okoli C, Burgard A, Miller D C,  Bhattacharyya D, “Mathematical Modeling of a Moving-Bed Reactor for Chemical Looping Combustion of Methane”, Computer Aided Chemical Engineering, 44, 325-330, 2018 

• Ostace A, Okoli C, Lee A, Burgard A,  Miller D C,  Bhattacharyya D, “Modeling and Optimization of a Moving Bed Chemical Looping Process for Coal Combustion”, Paper 767b, AIChE Annual Meeting, Orlando, FL, November 10-15, 2019 

• Ostace A, Okoli C, Lee A,  Burgard A , Bhattacharyya D, Miller D C,  “Optimal Design of Gas-Fired Moving-Bed Chemical Looping Combustion Systems”, Paper 274g, AIChE Annual Meeting, Pittsburgh, PA, October 28-November 2, 2018 

• Ostace A, Lee A, Okoli C, Burgard A, Miller D C,  Bhattacharyya D,  “Mathematical Modeling of a Moving-Bed Reactor for Chemical Looping Combustion of Methane”, 13th International Symposium on Process Systems Engineering- PSE 2018, San Diego, CA, USA, July 1-5, 2018 

• Ostace A, Bhattacharyya D, Kocan K, Mebane D S, “Data-Driven Model Building of Zeolite Adsorption Processes with Uncertainty Quantification and Propagation to Dynamic Simulations of CO2 Adsorption”, Paper 328c, AIChE Annual Meeting, Minneapolis, MN, October 29-November 3, 2017 

• Ostace A, Bhattacharyya D, Kocan K, Mebane D, “Dynamic Modeling with Uncertainty Quantification of Solid Sorbent Based CO2 Capture Processes”, Paper 71g, AIChE Annual Meeting, San Francisco, CA, November 13-18, 2016