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Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic−Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment

https://doi.org/10.1021/jp1117294
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Molecular simulation of separation of CO2 from flue gases in CU‐BTC metal‐organic framework
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Adsorption of CO 2 , CH 4 , and N 2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations
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Electrostatic‐Field‐Induced Enhancement of Gas Mixture Separation in Metal‐Organic Frameworks: A Computational Study
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Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
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Atomic charges derived from semiempirical methods
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Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5
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HOLE: A program for the analysis of the pore dimensions of ion channel structural models
inferredcites →https://doi.org/10.1021/ar900116gopenalex-snapshot
Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks
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Molecular theory of gases and liquids
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Computational Study on the Influences of Framework Charges on CO2 Uptake in Metal−Organic Frameworks
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A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
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DREIDING: a generic force field for molecular simulations
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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks
inferredcites →https://doi.org/10.1021/ja1023699openalex-snapshot
Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations
inferredcites →https://doi.org/10.1021/ja104035jopenalex-snapshot
A Combined Experimental−Computational Investigation of Carbon Dioxide Capture in a Series of Isoreticular Zeolitic Imidazolate Frameworks
inferredcites →https://doi.org/10.1021/ja809459eopenalex-snapshot
Control of Pore Size and Functionality in Isoreticular Zeolitic Imidazolate Frameworks and their Carbon Dioxide Selective Capture Properties
inferredcites →https://doi.org/10.1021/ja907359topenalex-snapshot
Zeolitic Imidazolate Framework Membrane with Molecular Sieving Properties by Microwave-Assisted Solvothermal Synthesis
inferredcites →https://doi.org/10.1021/ja909263xopenalex-snapshot
Highly Permeable Zeolite Imidazolate Framework-8 Membranes for CO2/CH4 Separation
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United Atom Force Field for Alkanes in Nanoporous Materials
inferredcites →https://doi.org/10.1021/jp060433+openalex-snapshot
Effects of Surface Area, Free Volume, and Heat of Adsorption on Hydrogen Uptake in Metal−Organic Frameworks
inferredcites →https://doi.org/10.1021/jp062723wopenalex-snapshot
Molecular Simulation of Carbon Dioxide/Methane/Hydrogen Mixture Adsorption in Metal−Organic Frameworks
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Calculating Geometric Surface Areas as a Characterization Tool for Metal−Organic Frameworks
inferredcites →https://doi.org/10.1021/jp074889iopenalex-snapshot
Hydrogen and Methane Adsorption in Metal−Organic Frameworks: A High-Pressure Volumetric Study
inferredcites →https://doi.org/10.1021/jp101531mopenalex-snapshot
Molecular Simulation Studies of Separation of CO 2 /N 2 , CO 2 /CH 4 , and CH 4 /N 2 by ZIFs
inferredcites →https://doi.org/10.1021/jp102212wopenalex-snapshot
Self-Diffusion Studies in CuBTC by PFG NMR and MD Simulations
inferredcites →https://doi.org/10.1021/jp103778jopenalex-snapshot
Unraveling the High Uptake and Selectivity of CO2 in the Zeolitic Imidazolate Frameworks ZIF-68 and ZIF-69
inferredcites →https://doi.org/10.1021/jp103785uopenalex-snapshot
Zeolitic Imidazolate Frameworks as H2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation
inferredcites →https://doi.org/10.1021/jp200321yopenalex-snapshot
Improved H2 Storage in Zeolitic Imidazolate Frameworks Using Li+, Na+, and K+ Dopants, with an Emphasis on Delivery H2 Uptake
inferredcites →https://doi.org/10.1021/jp809373ropenalex-snapshot
Understanding the Adsorption and Diffusion of Carbon Dioxide in Zeolitic Imidazolate Frameworks: A Molecular Simulation Study
inferredcites →https://doi.org/10.1021/jp903735mopenalex-snapshot
Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study
inferredcites →https://doi.org/10.1021/jp908058nopenalex-snapshot
Grand-Canonical Monte Carlo and Molecular-Dynamics Simulations of Carbon-Dioxide and Carbon-Monoxide Adsorption in Zeolitic Imidazolate Framework Materials
inferredcites →https://doi.org/10.1021/la0355500openalex-snapshot
Design of New Materials for Methane Storage
inferredcites →https://doi.org/10.1021/la900283topenalex-snapshot
Heats of Adsorption for Seven Gases in Three Metal−Organic Frameworks: Systematic Comparison of Experiment and Simulation
inferredcites →https://doi.org/10.1021/la9041875openalex-snapshot
Comment on Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal−Organic Frameworks
inferredcites →https://doi.org/10.1039/b100144mopenalex-snapshot
Molecular simulation of hydrogen adsorption in graphitic nanofibres
inferredcites →https://doi.org/10.1039/b802426jopenalex-snapshot
Selective gas adsorption and separation in metal–organic frameworks
inferredcites →https://doi.org/10.1039/b804680hopenalex-snapshot
Industrial applications of metal–organic frameworks
inferredcites →https://doi.org/10.1063/1.1740589openalex-snapshot
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
inferredcites →https://doi.org/10.1073/pnas.0602439103openalex-snapshot
Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
inferredcites →https://doi.org/10.1080/00268978000103611openalex-snapshot
Pairwise additive effective potentials for nitrogen
inferredcites →https://doi.org/10.1103/physrevlett.93.088302openalex-snapshot
Force Field Parametrization through Fitting on Inflection Points in Isotherms
inferredcites →https://doi.org/10.1126/science.1152516openalex-snapshot
High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO 2 Capture

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Revealing the Structure–Property Relationships of Metal–Organic Frameworks for CO2 Capture from Flue Gas
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Additional file 1 of MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks
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