An activity-based formulation for Langmuir adsorption isotherm

Chang, Chun-Kai; Tun, Hla; Chen, Chau-Chyun

doi:10.1007/s10450-019-00185-4

Title: An activity-based formulation for Langmuir adsorption isotherm

Abstract

This work presents an activity-based formulation for Langmuir adsorption isotherm. Treating adsorption as a chemical reaction between the gas molecule and the adsorption vacant site, the classical Langmuir isotherm model expresses the reaction in terms of the species concentrations. Designed to capture the surface heterogeneity, the proposed thermodynamic Langmuir isotherm model substitutes the species concentrations with the species activities and calculates the species activity coefficients with the adsorption non-random two-liquid activity coefficient model. Here, the resulting isotherm model accurately represents pure component adsorption isotherms for gases with wide varieties of adsorbents including silica gels, activated carbons, zeolites and metal organic frameworks at various temperatures. With three physically meaningful parameters, the model outperforms the classical Langmuir isotherm model for the 98 isotherms of 33 systems examined.

Authors:

Chang, Chun-Kai ^[1]; Tun, Hla ^[2];

^[2]

National Taiwan University, Taipei (Taiwan)
Texas Tech Univ., Lubbock, TX (United States)

Publication Date:: Wed Nov 27 00:00:00 EST 2019

Research Org.:: RAPID Manufacturing Institute, New York, NY (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office

OSTI Identifier:: 1642080

Grant/Contract Number:: EE0007888

Resource Type:: Accepted Manuscript

Journal Name:: Adsorption

Additional Journal Information:: Journal Volume: 26; Journal Issue: 3; Journal ID: ISSN 0929-5607

Publisher:: Springer Nature

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Activity coefficient; adsorption; adsorption non-random two-liquid theory; Langmuir isotherm; thermodynamic Langmuir isotherm

Citation Formats


                    Chang, Chun-Kai, Tun, Hla, and Chen, Chau-Chyun. An activity-based formulation for Langmuir adsorption isotherm.  United States: N. p., 2019. 
Web.  doi:10.1007/s10450-019-00185-4.

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                    Chang, Chun-Kai, Tun, Hla, & Chen, Chau-Chyun. An activity-based formulation for Langmuir adsorption isotherm.  United States.  https://doi.org/10.1007/s10450-019-00185-4

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                    Chang, Chun-Kai, Tun, Hla, and Chen, Chau-Chyun. Wed .  
"An activity-based formulation for Langmuir adsorption isotherm".  United States.  https://doi.org/10.1007/s10450-019-00185-4.  https://www.osti.gov/servlets/purl/1642080.

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@article{osti_1642080,

  title        = {An activity-based formulation for Langmuir adsorption isotherm},

  author       = {Chang, Chun-Kai and Tun, Hla and Chen, Chau-Chyun},

  abstractNote = {This work presents an activity-based formulation for Langmuir adsorption isotherm. Treating adsorption as a chemical reaction between the gas molecule and the adsorption vacant site, the classical Langmuir isotherm model expresses the reaction in terms of the species concentrations. Designed to capture the surface heterogeneity, the proposed thermodynamic Langmuir isotherm model substitutes the species concentrations with the species activities and calculates the species activity coefficients with the adsorption non-random two-liquid activity coefficient model. Here, the resulting isotherm model accurately represents pure component adsorption isotherms for gases with wide varieties of adsorbents including silica gels, activated carbons, zeolites and metal organic frameworks at various temperatures. With three physically meaningful parameters, the model outperforms the classical Langmuir isotherm model for the 98 isotherms of 33 systems examined.},

  doi          = {10.1007/s10450-019-00185-4},

  journal      = {Adsorption},

  number       = 3,

  volume       = 26,

  place        = {United States},

  year         = {Wed Nov 27 00:00:00 EST 2019},

  month        = {Wed Nov 27 00:00:00 EST 2019}

}

Copy to clipboard

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https://doi.org/10.1007/s10450-019-00185-4

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Title: An activity-based formulation for Langmuir adsorption isotherm

Abstract

Citation Formats

Critical role of small micropores in high CO2 uptake journal, January 2013

A new simplified pressure/vacuum swing adsorption model for rapid adsorbent screening for CO2 capture applications journal, July 2013

Correlation of Multicomponent Gas Adsorption by the Dual-Site Langmuir Model. Application to Nitrogen/Oxygen Adsorption on 5A-Zeolite journal, January 1996

On the Structure of a Catalyst Surface journal, May 1948

Insights into the modeling of adsorption isotherm systems journal, January 2010

Local composition activity coefficient model for mixed-gas adsorption equilibria journal, June 2019

Adsorption of carbon dioxide, acetylene, ethane, and propylene on charcoal at near room temperatures journal, January 1969

Thermodynamics of mixed-gas adsorption journal, January 1965

New 13X zeolite for propylene/propane separation by vacuum swing adsorption journal, January 2013

Suitability of Cu-BTC extrudates for propane–propylene separation by adsorption processes journal, February 2011

Equilibrium adsorption of ethane, ethylene, isobutane, carbon dioxide, and their binary mixtures on 13X molecular sieves journal, April 1982

Mapping the Cu-BTC metal–organic framework (HKUST-1) stability envelope in the presence of water vapour for CO2 adsorption from flue gases journal, December 2015

Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory journal, August 2015

Comparison of Optimized Isotherm Models and Error Functions for Carbon Dioxide Adsorption on Activated Carbon journal, October 2015

Predicting NRTL binary interaction parameters from molecular simulations journal, February 2018

Pure and binary adsorption isotherms of ethylene and ethane on zeolite 5A journal, October 2012

Adsorption of Light Hydrocarbons and Carbon Dioxide on Silica Gel journal, March 1997

Local compositions in thermodynamic excess functions for liquid mixtures journal, January 1968

Multicomponent adsorption equilibria of nonideal mixtures journal, August 1986

Cooperative effect of temperature and linker functionality on CO2 capture from industrial gas mixtures in metal–organic frameworks: a combined experimental and molecular simulation study journal, January 2012

Sorption and Diffusion of n -Pentane in Pellets of 5A Zeolite journal, February 1997

Characterization of Micro-Mesoporous Carbonaceous Materials. Calculations of Adsorption Isotherm of Hydrocarbons journal, January 2002

Adsorption of Methane, Ethane, and Ethylene Gases and Their Binary and Ternary Mixtures and Carbon Dioxide on Activated Carbon at 212-301 K and Pressures to 35 Atmospheres journal, July 1980

Prediction of Adsorption of Nonideal Mixtures in Nanoporous Materials journal, July 2005

Modification of Langmuir isotherm in solution systems—definition and utilization of concentration dependent factor journal, January 2005

Pure and Binary Adsorption Equilibria of Methane and Nitrogen on Zeolite 5A journal, February 2014

Adsorption Equilibrium of Methane, Carbon Dioxide, and Nitrogen on Zeolite 13X at High Pressures journal, July 2004

Adsorption Equilibrium of Carbon Dioxide and Water Vapor on Zeolites 5A and 13X and Silica Gel: Pure Components journal, October 2009

Equilibrium isotherms for CO, CO2, CH4 and C2H4 on the 5A molecular sieve by a simple volumetric apparatus journal, July 2002

On the Structure of a Catalyst Surface. II journal, August 1950

Modeling of High-Pressure Adsorption Isotherms above the Critical Temperature on Microporous Adsorbents: Application to Methane journal, February 1997

Vapor—Adsorbate Equilibrium. III. The Effect of Temperature on the Binary Systems Ethylene—Propane, Ethylene—Propylene over Silica Gel journal, March 1950

Selective gas adsorption and separation in metal–organic frameworks journal, January 2009

Role of adsorbent heterogeneity on mixed gas adsorption journal, May 1991

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The Estimation of Parameters in Nonlinear, Implicit Models journal, May 1973

Improved Two-Dimensional Equation of State to Predict Adsorption of Pure and Mixed Hydrocarbons journal, August 1968

The Adsorption of Gases on Plane Surfaces of Glass, mica and Platinum. journal, September 1918

Critical role of small micropores in high CO2 uptake
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A new simplified pressure/vacuum swing adsorption model for rapid adsorbent screening for CO2 capture applications
journal, July 2013

Correlation of Multicomponent Gas Adsorption by the Dual-Site Langmuir Model. Application to Nitrogen/Oxygen Adsorption on 5A-Zeolite
journal, January 1996

On the Structure of a Catalyst Surface
journal, May 1948

Insights into the modeling of adsorption isotherm systems
journal, January 2010

Local composition activity coefficient model for mixed-gas adsorption equilibria
journal, June 2019

Adsorption of carbon dioxide, acetylene, ethane, and propylene on charcoal at near room temperatures
journal, January 1969

Thermodynamics of mixed-gas adsorption
journal, January 1965

New 13X zeolite for propylene/propane separation by vacuum swing adsorption
journal, January 2013

Suitability of Cu-BTC extrudates for propane–propylene separation by adsorption processes
journal, February 2011

Equilibrium adsorption of ethane, ethylene, isobutane, carbon dioxide, and their binary mixtures on 13X molecular sieves
journal, April 1982

Mapping the Cu-BTC metal–organic framework (HKUST-1) stability envelope in the presence of water vapour for CO2 adsorption from flue gases
journal, December 2015

Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory
journal, August 2015

Comparison of Optimized Isotherm Models and Error Functions for Carbon Dioxide Adsorption on Activated Carbon
journal, October 2015

Predicting NRTL binary interaction parameters from molecular simulations
journal, February 2018

Pure and binary adsorption isotherms of ethylene and ethane on zeolite 5A
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journal, March 1997

Local compositions in thermodynamic excess functions for liquid mixtures
journal, January 1968

Multicomponent adsorption equilibria of nonideal mixtures
journal, August 1986

Cooperative effect of temperature and linker functionality on CO2 capture from industrial gas mixtures in metal–organic frameworks: a combined experimental and molecular simulation study
journal, January 2012

Sorption and Diffusion of n -Pentane in Pellets of 5A Zeolite
journal, February 1997

Characterization of Micro-Mesoporous Carbonaceous Materials. Calculations of Adsorption Isotherm of Hydrocarbons
journal, January 2002

Adsorption of Methane, Ethane, and Ethylene Gases and Their Binary and Ternary Mixtures and Carbon Dioxide on Activated Carbon at 212-301 K and Pressures to 35 Atmospheres
journal, July 1980

Prediction of Adsorption of Nonideal Mixtures in Nanoporous Materials
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Modification of Langmuir isotherm in solution systems—definition and utilization of concentration dependent factor
journal, January 2005

Pure and Binary Adsorption Equilibria of Methane and Nitrogen on Zeolite 5A
journal, February 2014

Adsorption Equilibrium of Methane, Carbon Dioxide, and Nitrogen on Zeolite 13X at High Pressures
journal, July 2004

Adsorption Equilibrium of Carbon Dioxide and Water Vapor on Zeolites 5A and 13X and Silica Gel: Pure Components
journal, October 2009

Equilibrium isotherms for CO, CO2, CH4 and C2H4 on the 5A molecular sieve by a simple volumetric apparatus
journal, July 2002

On the Structure of a Catalyst Surface. II
journal, August 1950

Modeling of High-Pressure Adsorption Isotherms above the Critical Temperature on Microporous Adsorbents: Application to Methane
journal, February 1997

Vapor—Adsorbate Equilibrium. III. The Effect of Temperature on the Binary Systems Ethylene—Propane, Ethylene—Propylene over Silica Gel
journal, March 1950

Selective gas adsorption and separation in metal–organic frameworks
journal, January 2009

Role of adsorbent heterogeneity on mixed gas adsorption
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Adsorption equilibrium of methane and carbon dioxide on porous metal-organic framework Zn-BTB
journal, February 2011

The Estimation of Parameters in Nonlinear, Implicit Models
journal, May 1973

Improved Two-Dimensional Equation of State to Predict Adsorption of Pure and Mixed Hydrocarbons
journal, August 1968

The Adsorption of Gases on Plane Surfaces of Glass, mica and Platinum.
journal, September 1918