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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

Abstract

The first part of this paper (Part 1) 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. 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 has the ability to 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. The calibrated model can be used tomore » predict the CO2 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 Laboratory, Physical and Computational Sciences Directorate, Richland WA
  2. Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland WA
  3. Los Alamos National Laboratory, Statistical Sciences Group, Los Alamos NM
  4. Oak Ridge National Laboratory, Energy and Transportation Science Division, Oak Ridge TN
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1422295
Report Number(s):
PNNL-SA-126976
Journal ID: ISSN 2152-3878; AA9010100
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
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
Country of Publication:
United States
Language:
English
Subject:
computational fluid dynamics; carbon capture; chemical absorption; Bayesian calibration; wetted wall column; hierarchical calibration and validation

Citation Formats

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., 2017. 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. Tue . "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.
@article{osti_1422295,
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 = {The first part of this paper (Part 1) 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. 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 has the ability to 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. 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},
issn = {2152-3878},
number = 1,
volume = 8,
place = {United States},
year = {2017},
month = {10}
}

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