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

Wang, Chao; Xu, Zhijie; Lai, Kevin; Whyatt, Greg; Marcy, Peter W.; Sun, Xin

doi:10.1002/ghg.1727

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

Authors:

^[1]; Xu, Zhijie ^[1]; Lai, Kevin ^[1]; Whyatt, Greg ^[2]; Marcy, Peter W. ^[3]; Sun, Xin ^[4]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Sciences Directorate
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Energy and Environment Directorate
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Energy and Transportation Science Division

Publication Date:: Tue Oct 24 00:00:00 EDT 2017

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Office of Fossil Energy (FE)

OSTI Identifier:: 1432142

Alternate Identifier(s):: OSTI ID: 1402519; OSTI ID: 1435215; OSTI ID: 1438148

Report Number(s):: LA-UR-18-21205
Journal ID: ISSN 2152-3878

Grant/Contract Number:: AC05-00OR22725; AC05-76RL01830; AC52-06NA25396

Resource 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

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

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.

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                    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.  https://doi.org/10.1002/ghg.1727

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                    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.  https://doi.org/10.1002/ghg.1727.  https://www.osti.gov/servlets/purl/1432142.

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@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 = {},

  doi          = {10.1002/ghg.1727},

  journal      = {Greenhouse Gases: Science and Technology},

  number       = 1,

  volume       = 8,

  place        = {United States},

  year         = {Tue Oct 24 00:00:00 EDT 2017},

  month        = {Tue Oct 24 00:00:00 EDT 2017}

}

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https://doi.org/10.1002/ghg.1727

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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
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Wang, Chao; Xu, Zhijie; Lai, Canhai
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Volume of fluid method for interfacial reactive mass transfer: Application to stable liquid film
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Haroun, Y.; Legendre, D.; Raynal, L.
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Effects of heat exchanger tubes on hydrodynamics and CO2 capture of a sorbent-based fluidized bed reactor
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Solubility of CO2 in 15, 30, 45 and 60 mass% MEA from 40 to 120°C and model representation using the extended UNIQUAC framework
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Hierarchical calibration and validation of computational fluid dynamics models for solid sorbent-based carbon capture
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Lai, Canhai; Xu, Zhijie; Pan, Wenxiao
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Hydrodynamics of the rivulet flow over corrugated sheet used in structured packings
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Works referencing / citing this record:

Device-scale CFD modeling of gas-liquid multiphase flow and amine absorption for CO ₂ capture: Original Research Article: Device-scale CFD modeling of gas-liquid multiphase flow and amine absorption for CO ₂ capture
journal, March 2018

Pan, Wenxiao; Galvin, Janine; Huang, Wei Ling
Greenhouse Gases: Science and Technology, Vol. 8, Issue 3
DOI: 10.1002/ghg.1770

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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

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Citation Formats

The solubility of H 2 S and CO 2 in aqueous monoethanolamine solutions journal, December 1974

The solubility of CO 2 in a 30 mass percent monoethanolamine solution journal, February 1995

CO 2 Absorption Rate and Solubility in Monoethanolamine/Piperazine/Water journal, January 2003

A Review of CO2 Capture by Absorption and Adsorption journal, January 2012

Direct numerical simulation of reactive absorption in gas–liquid flow on structured packing using interface capturing method journal, January 2010

Kinetics and mechanism of the reaction between carbon dioxide and amines in aqueous solution journal, January 1989

Solubility of carbon dioxide in aqueous mixtures of monoethanolamine with methyldiethanolamine journal, January 1992

Solubility of Carbon Dioxide and Nitrous Oxide in 50 mass Methyldiethanolamine journal, January 2001

Reaction of CO2 with ethanolamines: kinetics from gas-absorption journal, January 1981

Bayesian calibration of computer models journal, August 2001

The reaction of CO2 with ethanolamines journal, January 1979

CO2-Alkanolamine Reaction Kinetics: A Review of Recent Studies journal, November 2007

Kinetics of the reaction of carbon dioxide with blends of amines in aqueous media using the stopped-flow technique journal, January 2005

On the kinetics between CO2 and alkanolamines both in aqueous and non-aqueous solutions—I. Primary and secondary amines journal, January 1988

Measurements and Correlation of Physical Solubility of Carbon Dioxide in (Monoethanolamine + Water) by a Modified Technique journal, May 2012

Volume of fluid method for interfacial reactive mass transfer: Application to stable liquid film journal, May 2010

Effects of heat exchanger tubes on hydrodynamics and CO2 capture of a sorbent-based fluidized bed reactor journal, December 2017

Solubility of CO2 in 15, 30, 45 and 60 mass% MEA from 40 to 120°C and model representation using the extended UNIQUAC framework journal, December 2011

Hierarchical calibration and validation of computational fluid dynamics models for solid sorbent-based carbon capture journal, January 2016

Hydrodynamics of the rivulet flow over corrugated sheet used in structured packings journal, September 2017

A Model for Estimating CO 2 Solubility in Aqueous Alkanolamines journal, April 2005

Absorption of carbon dioxide into aqueous piperazine: reaction kinetics, mass transfer and solubility journal, November 2000

Three-dimensional simulation of rivulet and film flows over an inclined plate: Effects of solvent properties and contact angle journal, March 2016

Carbon dioxide absorption in aqueous monoethanolamine solutions journal, December 1961

A study on the reaction between CO2 and alkanolamines in aqueous solutions journal, January 1984

Solubility and diffusivity of acid gases (carbon dioxide, nitrous oxide) in aqueous alkanolamine solutions journal, January 1988

A generalized kinetic model for heterogeneous gas-solid reactions journal, August 2012

Solubility and Diffusivity of N2O and CO2 in (Monoethanolamine + N-Methyldiethanolamine + Water) and in (Monoethanolamine + 2-Amino-2-methyl-1-propanol + Water) journal, March 1995

Predicting the performance uncertainty of a 1-MW pilot-scale carbon capture system after hierarchical laboratory-scale calibration and validation journal, May 2017

The Henry's law constant of N2O and CO2 in aqueous binary and ternary amine solutions (MEA, DEA, DIPA, MDEA, and AMP) journal, December 2011

Equilibrium between carbon dioxide and aqueous monoethanolamine solutions journal, January 1976

Enhancement of mass transfer into a falling laminar liquid film by two-dimensional surface waves—Some experimental observations and modeling journal, April 1996

Carbon Dioxide Reaction Kinetics and Transport in Aqueous Amine Membranes journal, August 1980

Gas-Liquid Reactions journal, January 1970

Device-scale CFD modeling of gas-liquid multiphase flow and amine absorption for CO 2 capture: Original Research Article: Device-scale CFD modeling of gas-liquid multiphase flow and amine absorption for CO 2 capture journal, March 2018

The solubility of H ₂ S and CO ₂ in aqueous monoethanolamine solutions
journal, December 1974

The solubility of CO ₂ in a 30 mass percent monoethanolamine solution
journal, February 1995

CO ₂ Absorption Rate and Solubility in Monoethanolamine/Piperazine/Water
journal, January 2003

A Review of CO2 Capture by Absorption and Adsorption
journal, January 2012

Direct numerical simulation of reactive absorption in gas–liquid flow on structured packing using interface capturing method
journal, January 2010

Kinetics and mechanism of the reaction between carbon dioxide and amines in aqueous solution
journal, January 1989

Solubility of carbon dioxide in aqueous mixtures of monoethanolamine with methyldiethanolamine
journal, January 1992

Solubility of Carbon Dioxide and Nitrous Oxide in 50 mass Methyldiethanolamine
journal, January 2001

Reaction of CO2 with ethanolamines: kinetics from gas-absorption
journal, January 1981

Bayesian calibration of computer models
journal, August 2001

The reaction of CO2 with ethanolamines
journal, January 1979

CO2-Alkanolamine Reaction Kinetics: A Review of Recent Studies
journal, November 2007

Kinetics of the reaction of carbon dioxide with blends of amines in aqueous media using the stopped-flow technique
journal, January 2005

On the kinetics between CO2 and alkanolamines both in aqueous and non-aqueous solutions—I. Primary and secondary amines
journal, January 1988

Measurements and Correlation of Physical Solubility of Carbon Dioxide in (Monoethanolamine + Water) by a Modified Technique
journal, May 2012

Volume of fluid method for interfacial reactive mass transfer: Application to stable liquid film
journal, May 2010

Effects of heat exchanger tubes on hydrodynamics and CO2 capture of a sorbent-based fluidized bed reactor
journal, December 2017

Solubility of CO2 in 15, 30, 45 and 60 mass% MEA from 40 to 120°C and model representation using the extended UNIQUAC framework
journal, December 2011

Hierarchical calibration and validation of computational fluid dynamics models for solid sorbent-based carbon capture
journal, January 2016

Hydrodynamics of the rivulet flow over corrugated sheet used in structured packings
journal, September 2017

A Model for Estimating CO ₂ Solubility in Aqueous Alkanolamines
journal, April 2005

Absorption of carbon dioxide into aqueous piperazine: reaction kinetics, mass transfer and solubility
journal, November 2000

Three-dimensional simulation of rivulet and film flows over an inclined plate: Effects of solvent properties and contact angle
journal, March 2016

Carbon dioxide absorption in aqueous monoethanolamine solutions
journal, December 1961

A study on the reaction between CO2 and alkanolamines in aqueous solutions
journal, January 1984

Solubility and diffusivity of acid gases (carbon dioxide, nitrous oxide) in aqueous alkanolamine solutions
journal, January 1988

A generalized kinetic model for heterogeneous gas-solid reactions
journal, August 2012

Solubility and Diffusivity of N2O and CO2 in (Monoethanolamine + N-Methyldiethanolamine + Water) and in (Monoethanolamine + 2-Amino-2-methyl-1-propanol + Water)
journal, March 1995

Predicting the performance uncertainty of a 1-MW pilot-scale carbon capture system after hierarchical laboratory-scale calibration and validation
journal, May 2017

The Henry's law constant of N2O and CO2 in aqueous binary and ternary amine solutions (MEA, DEA, DIPA, MDEA, and AMP)
journal, December 2011

Equilibrium between carbon dioxide and aqueous monoethanolamine solutions
journal, January 1976

Enhancement of mass transfer into a falling laminar liquid film by two-dimensional surface waves—Some experimental observations and modeling
journal, April 1996

Carbon Dioxide Reaction Kinetics and Transport in Aqueous Amine Membranes
journal, August 1980

Gas-Liquid Reactions
journal, January 1970

Device-scale CFD modeling of gas-liquid multiphase flow and amine absorption for CO ₂ capture: Original Research Article: Device-scale CFD modeling of gas-liquid multiphase flow and amine absorption for CO ₂ capture
journal, March 2018