Hierarchical calibration and validation framework of bench‐scale computational fluid dynamics simulations for solvent‐based carbon capture. Part 2: Chemical absorption across a wetted wall column

Part 1 of this paper presents a numerical model for non‐reactive physical mass transfer across a wetted wall column (WWC). In Part 2, we improved the existing computational fluid dynamics (CFD) model to simulate chemical absorption occurring in a WWC as a bench‐scale study of solvent‐based carbon dioxide (CO 2 ) capture. To generate data for WWC model validation, CO 2 mass transfer across a monoethanolamine (MEA) solvent was first measured on a WWC experimental apparatus. The numerical model developed in this work can account for both chemical absorption and desorption of CO 2 in MEA. In addition, the overall mass transfer coefficient predicted using traditional/empirical correlations is conducted and compared with CFD prediction results for both steady and wavy falling films. A Bayesian statistical calibration algorithm is adopted to calibrate the reaction rate constants in chemical absorption/desorption of CO 2 across a falling film of MEA. The posterior distributions of the two transport properties, i.e., Henry's constant and gas diffusivity in the non‐reacting nitrous oxide (N 2 O)/MEA system obtained from Part 1 of this study, serves as priors for the calibration of CO 2 reaction rate constants after using the N 2 O/CO 2 analogy method. The calibrated model can be used to predict the CO 2 mass transfer in a WWC for a wider range of operating conditions. © 2017 Society of Chemical Industry and John Wiley & Sons, Ltd.