Bayesian Inference of Aqueous Mineral Carbonation Kinetics for Carbon Capture and Utilization

Jonggeol Na, Seongeon Park, Ji Hyun Bak, Minjun Kim, Dongwoo Lee, Yunsung Yoo, Injun Kim, Jinwon Park, Ung Lee, Jong Min Lee

Research output: Contribution to journalArticle

Abstract

We develop a rigorous mathematical model of aqueous mineral carbonation kinetics for carbon capture and utilization (CCU) and estimate the parameter posterior distribution using Bayesian parameter estimation framework and lab-scale experiments. We conduct 16 experiments according to the orthogonal array design and an additional one experiment for the model test. The model considers the gas-liquid mass transfer, solid dissolution, ionic reactions, precipitations, and discrete events in the form of differential algebraic equations (DAEs). The Bayesian parameter estimation framework, which we distribute as a toolbox (https://github.com/jihyunbak/BayesChemEng), involves surrogate models, Markov chain Monte Carlo (MCMC) with tempering, global optimization, and various analysis tools. The obtained parameter distributions reflect the uncertain or multimodal natures of the parameters due to the incompleteness of the model and the experiments. They are used to earn stochastic model responses which show good fits with the experimental results. The fitting errors of all the 16 data sets and the unseen test set are measured to be comparable or lower than when deterministic optimization methods are used. The developed model is then applied to find out the operating conditions which increase the duration of high CO2 removal rate and the carbonate production rate. They have highly nonlinear relationships with design variables such as the amounts of CaCO3 and NaOH, flue gas flow rate, and CO2 inlet concentration.

Original languageEnglish
Pages (from-to)8246-8259
Number of pages14
JournalIndustrial and Engineering Chemistry Research
Volume58
Issue number19
DOIs
Publication statusPublished - 2019 May 15

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Carbon capture
Carbonation
Minerals
Kinetics
Parameter estimation
Experiments
Intake systems
Carbonates
Tempering
Global optimization
Stochastic models
Flue gases
Markov processes
Flow of gases
Dissolution
Differential equations
Mass transfer
Gases
Flow rate
Mathematical models

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

Cite this

Na, Jonggeol ; Park, Seongeon ; Bak, Ji Hyun ; Kim, Minjun ; Lee, Dongwoo ; Yoo, Yunsung ; Kim, Injun ; Park, Jinwon ; Lee, Ung ; Lee, Jong Min. / Bayesian Inference of Aqueous Mineral Carbonation Kinetics for Carbon Capture and Utilization. In: Industrial and Engineering Chemistry Research. 2019 ; Vol. 58, No. 19. pp. 8246-8259.
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Bayesian Inference of Aqueous Mineral Carbonation Kinetics for Carbon Capture and Utilization. / Na, Jonggeol; Park, Seongeon; Bak, Ji Hyun; Kim, Minjun; Lee, Dongwoo; Yoo, Yunsung; Kim, Injun; Park, Jinwon; Lee, Ung; Lee, Jong Min.

In: Industrial and Engineering Chemistry Research, Vol. 58, No. 19, 15.05.2019, p. 8246-8259.

Research output: Contribution to journalArticle

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