A generalized van der Waals model for light gas adsorption prediction in IRMOFs

doi:10.1039/C9CP00285E

Title: A generalized van der Waals model for light gas adsorption prediction in IRMOFs

Abstract

A generalized van der Waals model for predicting the adsorption isotherms in IRMOFs by defining different attractive regions.

Authors:

^[1];

^[1]

Department of Chemical Engineering, University of Wyoming, Laramie, USA

Publication Date:: 2019-04-24

Sponsoring Org.:: USDOE

OSTI Identifier:: 1507166

Grant/Contract Number:: PI0000017

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP (Print)

Additional Journal Information:: Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 17; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Kong, Lingli, and Adidharma, Hertanto. A generalized van der Waals model for light gas adsorption prediction in IRMOFs.  United Kingdom: N. p., 2019. 
        Web.  doi:10.1039/C9CP00285E.

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                    Kong, Lingli, & Adidharma, Hertanto. A generalized van der Waals model for light gas adsorption prediction in IRMOFs.  United Kingdom.  doi:10.1039/C9CP00285E.

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                    Kong, Lingli, and Adidharma, Hertanto. Wed .  
        "A generalized van der Waals model for light gas adsorption prediction in IRMOFs".  United Kingdom.  doi:10.1039/C9CP00285E.

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@article{osti_1507166,

  title        = {A generalized van der Waals model for light gas adsorption prediction in IRMOFs},

  author       = {Kong, Lingli and Adidharma, Hertanto},

  abstractNote = {A generalized van der Waals model for predicting the adsorption isotherms in IRMOFs by defining different attractive regions.},

  doi          = {10.1039/C9CP00285E},

  journal      = {Physical Chemistry Chemical Physics. PCCP (Print)},

  number       = 17,

  volume       = 21,

  place        = {United Kingdom},

  year         = {2019},

  month        = {4}

}

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DOI: 10.1039/C9CP00285E

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Title: A generalized van der Waals model for light gas adsorption prediction in IRMOFs

Abstract

Citation Formats

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials journal, February 2015

Assessment of Isoreticular Metal−Organic Frameworks for Adsorption Separations: A Molecular Simulation Study of Methane/ n -Butane Mixtures journal, October 2004

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Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks journal, September 2011

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Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment journal, October 2010

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DREIDING: a generic force field for molecular simulations journal, December 1990

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Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations journal, November 2000

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Methane Adsorption in a Series of IRMOFs Studied by PHSC and Sanchez–Lacombe Equations of State journal, May 2015

Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations journal, August 2012

Hydrogen and Methane Adsorption in Metal−Organic Frameworks: A High-Pressure Volumetric Study journal, November 2007

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Computational screening of MOFs for C 2 H 6 /C 2 H 4 and C 2 H 6 /CH 4 separations journal, January 2016

Reporting physisorption data for gas/solid systems with special reference to the determination of surface area and porosity (Recommendations 1984) journal, January 1985

Hydrogen storage in a series of Zn-based MOFs studied by PHSC equation of state journal, September 2014

Finding MOFs for Highly Selective CO 2 /N 2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges journal, February 2012

Ab Initio Study of Hydrogen Adsorption in MOF-5 journal, March 2009

On the relationship between the structure of metal–organic frameworks and the adsorption and diffusion of hydrogen journal, June 2011

High-Throughput Computational Screening of Metal–Organic Frameworks for Thiol Capture journal, September 2017

Statistical Associating Fluid Theory Coupled with Restrictive Primitive Model Extended to Bivalent Ions. SAFT2: 1. Single Salt + Water Solutions journal, August 2006

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
journal, February 2015

Assessment of Isoreticular Metal−Organic Frameworks for Adsorption Separations: A Molecular Simulation Study of Methane/ n -Butane Mixtures
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Evaluating metal–organic frameworks for natural gas storage
journal, January 2014

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
journal, September 2011

Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1
journal, December 2007

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment
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Ab initio carbon capture in open-site metal–organic frameworks
journal, August 2012

Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage
journal, January 2002

DREIDING: a generic force field for molecular simulations
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Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg
journal, September 2012

Hydrogen storage in a series of Zn-based IRMOFs studied by Sanchez–Lacombe equation of state
journal, December 2014

Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations
journal, November 2000

A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal–organic frameworks
journal, January 2015

Unusual Adsorption Behavior on Metal−Organic Frameworks
journal, September 2010

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journal, May 2015

Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations
journal, August 2012

Hydrogen and Methane Adsorption in Metal−Organic Frameworks: A High-Pressure Volumetric Study
journal, November 2007

Adsorption of simple square-well fluids in slit nanopores: Modeling based on Generalized van der Waals partition function and Monte Carlo simulation
journal, February 2018

Conformational Isomerism in the Isoreticular Metal Organic Framework Family: A Force Field Investigation
journal, August 2008

Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study
journal, April 2017

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journal, March 2004

Semiclassical SAFT-VR-2D modeling of adsorption selectivities for binary mixtures of hydrogen and methane adsorbed onto MOFs
journal, April 2018

Studies of Capillary Phase Transitions of Methane in Metal−Organic Frameworks by Gauge Cell Monte Carlo Simulation
journal, April 2010

Large-scale screening of hypothetical metal–organic frameworks
journal, November 2011

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

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks
journal, March 2014

Adsorption of CO ₂ , CH ₄ , N ₂ O, and N ₂ on MOF-5, MOF-177, and Zeolite 5A
journal, March 2010

A Density Functional Theory Study of Hydrogen Adsorption in MOF-5
journal, September 2005

Screening metal–organic frameworks for mixture separations in fixed-bed adsorbers using a combined selectivity/capacity metric
journal, January 2017

Computational screening of MOFs for C 2 H 6 /C 2 H 4 and C 2 H 6 /CH 4 separations
journal, January 2016

Reporting physisorption data for gas/solid systems with special reference to the determination of surface area and porosity (Recommendations 1984)
journal, January 1985

Hydrogen storage in a series of Zn-based MOFs studied by PHSC equation of state
journal, September 2014

Finding MOFs for Highly Selective CO ₂ /N ₂ Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges
journal, February 2012

Ab Initio Study of Hydrogen Adsorption in MOF-5
journal, March 2009

On the relationship between the structure of metal–organic frameworks and the adsorption and diffusion of hydrogen
journal, June 2011

High-Throughput Computational Screening of Metal–Organic Frameworks for Thiol Capture
journal, September 2017

Statistical Associating Fluid Theory Coupled with Restrictive Primitive Model Extended to Bivalent Ions. SAFT2: 1. Single Salt + Water Solutions
journal, August 2006