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Title: Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture. Part 1: Non-reactive physical mass transfer across the wetted wall column: Original Research Article: Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture

Abstract

A hierarchical model calibration and validation is proposed for quantifying the confidence level of mass transfer prediction using a computational fluid dynamics (CFD) model, where the solvent-based carbon dioxide (CO2) capture is simulated and simulation results are compared to the parallel bench-scale experimental data. Two unit problems with increasing level of complexity are proposed to breakdown the complex physical/chemical processes of solvent-based CO2 capture into relatively simpler problems to separate the effects of physical transport and chemical reaction. This paper focuses on the calibration and validation of the first unit problem, i.e. the CO2 mass transfer across a falling ethanolamine (MEA) film in absence of chemical reaction. This problem is investigated both experimentally and numerically using nitrous oxide (N2O) as a surrogate for CO2. To capture the motion of gas-liquid interface, a volume of fluid method is employed together with a one-fluid formulation to compute the mass transfer between the two phases. Bench-scale parallel experiments are designed and conducted to validate and calibrate the CFD models using a general Bayesian calibration. Two important transport parameters, e.g. Henry’s constant and gas diffusivity, are calibrated to produce the posterior distributions, which will be used as the input for the second unit problemmore » to address the chemical adsorption of CO2 across the MEA falling film, where both mass transfer and chemical reaction are involved.« less

Authors:
 [1];  [1];  [1];  [2];  [3];  [1]
  1. Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland WA
  2. Pacific Northwest National Laboratory, Energy and Environment Directorate, Richland WA
  3. Statistical Sciences Group, Los Alamos National Laboratory, Los Alamos NM
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1406771
Report Number(s):
PNNL-SA-122798
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: 7; Journal Issue: 4; Journal ID: ISSN 2152-3878
Publisher:
Society of Chemical Industry, Wiley
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; computational fluid dynamics; carbon capture; physical absorption; Bayesian calibration; wetted wall column

Citation Formats

Wang, Chao, Xu, Zhijie, Lai, Canhai, Whyatt, Greg, Marcy, Peter, and Sun, Xin. Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture. Part 1: Non-reactive physical mass transfer across the wetted wall column: Original Research Article: Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture. United States: N. p., 2017. Web. doi:10.1002/ghg.1682.
Wang, Chao, Xu, Zhijie, Lai, Canhai, Whyatt, Greg, Marcy, Peter, & Sun, Xin. Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture. Part 1: Non-reactive physical mass transfer across the wetted wall column: Original Research Article: Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture. United States. doi:10.1002/ghg.1682.
Wang, Chao, Xu, Zhijie, Lai, Canhai, Whyatt, Greg, Marcy, Peter, and Sun, Xin. Thu . "Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture. Part 1: Non-reactive physical mass transfer across the wetted wall column: Original Research Article: Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture". United States. doi:10.1002/ghg.1682.
@article{osti_1406771,
title = {Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture. Part 1: Non-reactive physical mass transfer across the wetted wall column: Original Research Article: Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture},
author = {Wang, Chao and Xu, Zhijie and Lai, Canhai and Whyatt, Greg and Marcy, Peter and Sun, Xin},
abstractNote = {A hierarchical model calibration and validation is proposed for quantifying the confidence level of mass transfer prediction using a computational fluid dynamics (CFD) model, where the solvent-based carbon dioxide (CO2) capture is simulated and simulation results are compared to the parallel bench-scale experimental data. Two unit problems with increasing level of complexity are proposed to breakdown the complex physical/chemical processes of solvent-based CO2 capture into relatively simpler problems to separate the effects of physical transport and chemical reaction. This paper focuses on the calibration and validation of the first unit problem, i.e. the CO2 mass transfer across a falling ethanolamine (MEA) film in absence of chemical reaction. This problem is investigated both experimentally and numerically using nitrous oxide (N2O) as a surrogate for CO2. To capture the motion of gas-liquid interface, a volume of fluid method is employed together with a one-fluid formulation to compute the mass transfer between the two phases. Bench-scale parallel experiments are designed and conducted to validate and calibrate the CFD models using a general Bayesian calibration. Two important transport parameters, e.g. Henry’s constant and gas diffusivity, are calibrated to produce the posterior distributions, which will be used as the input for the second unit problem to address the chemical adsorption of CO2 across the MEA falling film, where both mass transfer and chemical reaction are involved.},
doi = {10.1002/ghg.1682},
journal = {Greenhouse Gases: Science and Technology},
issn = {2152-3878},
number = 4,
volume = 7,
place = {United States},
year = {2017},
month = {4}
}