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Development of a Rigorous Modeling Framework for Solvent-Based CO2 Capture. 1. Hydraulic and Mass Transfer Models and Their Uncertainty Quantification

Soares Chinen, Anderson, Morgan, Joshua C., Omell, Benjamin, Bhattacharyya, Debangsu, Tong, Charles, Miller, David C.
Industrial & engineering chemistry process design and development 2018 v.57 no.31 pp. 10448-10463
Bayesian theory, carbon dioxide, diffusivity, mass transfer, models, process design, reaction kinetics, regression analysis, technology, uncertainty
Rigorous process models are critical for reducing the risk and uncertainty of scaling up a new technology. It is essential to quantify uncertainty in key submodels so that uncertainty in the overall model can be appropriately characterized. In solvent-based postcombustion CO₂ capture technologies, mass transfer and column hydraulics are key factors affecting the performance of the absorber. Developing submodels for mass transfer, column hydraulics, and reactions is a challenging multiscale problem since the phenomena are tightly coupled and it is difficult to design experiments to isolate each properly. In particular, simultaneous mass transfer coupled with fast reaction kinetics makes it difficult to measure the mass transfer rate and reactions rate individually. The typical approach to solving this issue is to use proxy systems to conduct experiments under mass-transfer-limited or reaction-limited conditions. This approach can lead to inaccurate mass transfer submodels. In this paper, a novel simultaneous regression approach is proposed where submodels for mass transfer, diffusivity, interfacial area, and reaction kinetics are optimally identified using experimental data from multiple scales and operating conditions. Since all models have some level of uncertainty, a rigorous uncertainty quantification (UQ) technique is implemented for the hydraulic and mass transfer submodels based on Bayesian inference. Posterior distributions of submodel parameters are propagated through the column model to obtain the uncertainty bounds on critical performance measures.