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Title: 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: Original Research Article: Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations

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. In this study, 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 2O)/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 2O/CO 2 analogy method. Finally, themore » calibrated model can be used to predict the CO 2 mass transfer in a WWC for a wider range of operating conditions.« less
Authors:
ORCiD logo [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [4]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Sciences Directorate
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Energy and Environment Directorate
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Energy and Transportation Science Division
Publication Date:
Report Number(s):
LA-UR-18-21205
Journal ID: ISSN 2152-3878
Grant/Contract Number:
AC05-00OR22725; AC05-76RL01830; AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Greenhouse Gases: Science and Technology
Additional Journal Information:
Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 2152-3878
Publisher:
Society of Chemical Industry, Wiley
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Fossil Energy (FE)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 54 ENVIRONMENTAL SCIENCES; computational fluid dynamics; carbon capture; chemical absorption; Bayesian calibration; wetted wall column; hierarchical calibration and validation
OSTI Identifier:
1432142
Alternate Identifier(s):
OSTI ID: 1402519; OSTI ID: 1435215; OSTI ID: 1438148

Wang, Chao, Xu, Zhijie, Lai, Kevin, Whyatt, Greg, Marcy, Peter W., and Sun, Xin. 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: Original Research Article: Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations. United States: N. p., Web. doi:10.1002/ghg.1727.
Wang, Chao, Xu, Zhijie, Lai, Kevin, Whyatt, Greg, Marcy, Peter W., & Sun, Xin. 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: Original Research Article: Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations. United States. doi:10.1002/ghg.1727.
Wang, Chao, Xu, Zhijie, Lai, Kevin, Whyatt, Greg, Marcy, Peter W., and Sun, Xin. 2017. "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: Original Research Article: Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations". United States. doi:10.1002/ghg.1727. https://www.osti.gov/servlets/purl/1432142.
@article{osti_1432142,
title = {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: Original Research Article: Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations},
author = {Wang, Chao and Xu, Zhijie and Lai, Kevin and Whyatt, Greg and Marcy, Peter W. and Sun, Xin},
abstractNote = {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 (CO2) capture. In this study, to generate data for WWC model validation, CO2 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 CO2 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 CO2 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 (N2O)/MEA system obtained from Part 1 of this study, serves as priors for the calibration of CO2 reaction rate constants after using the N2O/CO2 analogy method. Finally, the calibrated model can be used to predict the CO2 mass transfer in a WWC for a wider range of operating conditions.},
doi = {10.1002/ghg.1727},
journal = {Greenhouse Gases: Science and Technology},
number = 1,
volume = 8,
place = {United States},
year = {2017},
month = {10}
}