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Adsorption of Gases in Metal Organic Materials: Comparison of Simulations and Experiments

https://doi.org/10.1021/jp050948l
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Influence of layer slipping on adsorption of light gases in covalent organic frameworks: A combined experimental and computational study
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Applications of molecular simulation for CO2 capture in solid adsorbents: A review
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First-principles study on a promising intrinsic d0f0-type half-metallic nanosheet LaS2 with high Curie temperature
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Site characteristics in metal organic frameworks for gas adsorption
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Hydrogen storage in metal–organic frameworks
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Adsorption and separation of binary mixtures in a metal-organic framework Cu-BTC: A computational study
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Adsorption of CO2, CO, CH4 and N2 on a zinc based metal organic framework
inferred← citeshttps://doi.org/10.1016/j.seppur.2012.04.032openalex-snapshot
Molecular simulations for adsorption and separation of thiophene and benzene in Cu-BTC and IRMOF-1 metal–organic frameworks
inferred← citeshttps://doi.org/10.1016/j.seppur.2022.121463openalex-snapshot
Models used for permeability predictions of nanoporous materials revisited for H2/CH4 and H2/CO2 mixtures
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Data-mining based assembly of promising metal-organic frameworks on Xe/Kr separation
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H2 storage capacity of Li-doped five member aromatic heterocyclic superalkali complexes; an in silico study
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Evaluation of functionalized isoreticular metal organic frameworks (IRMOFs) as smart nanoporous preconcentrators of RDX
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Two novel 2D and 3D coordination polymers constructed from pyrazine-2,3-dicarboxylic acid and chloride bridged secondary building units
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Metal-organic frameworks for xenon and krypton separation
inferred← citeshttps://doi.org/10.1016/s0167-2991(07)80798-1openalex-snapshot
Hybrid Porous Solids
inferred← citeshttps://doi.org/10.1016/s0167-2991(07)80826-3openalex-snapshot
Metal-organic frameworks: the young child of the porous solids family
inferred← citeshttps://doi.org/10.1016/s1004-9541(08)60247-5openalex-snapshot
Enhanced Methane Adsorption in Catenated Metal-organic Frameworks: A Molecular Simulation Study
inferred← citeshttps://doi.org/10.1016/s1004-9541(08)60277-3openalex-snapshot
Molecular Simulation of CO2/H2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b01058openalex-snapshot
Accurate H2 Sorption Modeling in the rht-MOF NOTT-112 Using Explicit Polarization
inferred← citeshttps://doi.org/10.1021/acs.cgd.8b01398openalex-snapshot
Investigating the Effects of Linker Extension on H2 Sorption in the rht-Metal–Organic Framework NU-111 by Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c01266openalex-snapshot
Performance-Based Screening of Porous Materials for Carbon Capture
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b06074openalex-snapshot
H2Adsorption in a Porous Crystal: Accurate First-Principles Quantum Simulation
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c07424openalex-snapshot
Strong Enantiomeric Preference on the Macroion–Counterion Interaction Induced by Weakly Associated Chiral Counterions
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c03139openalex-snapshot
Combination of High-Throughput Screening and Assembly to Discover Efficient Metal–Organic Frameworks on Kr/Xe Adsorption Separation
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c04372openalex-snapshot
Understanding the Heat Transfer Performance of Zeolitic Imidazolate Frameworks upon Gas Adsorption by Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c02280openalex-snapshot
New Discovery of Metal–Organic Framework UTSA-280: Ultrahigh Adsorption Selectivity of Krypton over Xenon
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c02791openalex-snapshot
Simulations of H2 Sorption in an Anthracene-Functionalized rht-Metal–Organic Framework
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c02177openalex-snapshot
High-Pressure Insertion of Dense H2 into a Model Zeolite
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b11606openalex-snapshot
Computation of the Heat and Entropy of Adsorption in Proximity of Inflection Points
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b11466openalex-snapshot
High H2 Sorption Energetics in Zeolitic Imidazolate Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c03682openalex-snapshot
Tribute to J. Karl Johnson
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Continuum Model of Gas Uptake for Inhomogeneous Fluids
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b09003openalex-snapshot
Selectivity and Desorption Free Energies for Methane–Ethane Mixtures in Covalent Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b00154openalex-snapshot
Prediction of Molecular Affinity on Solid Surfaces via Three-Dimensional Solubility Parameters Using Interfacial Free Energy as Interaction Threshold
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b06533openalex-snapshot
Elucidating the Interaction of CO2 in the Giant Metal–Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b07936openalex-snapshot
Ensemble Learning of Partition Functions for the Prediction of Thermodynamic Properties of Adsorption in Metal–Organic and Covalent Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b02808openalex-snapshot
Formation of CH4 Hydrate in a Mesoporous Metal–Organic Framework MIL-101: Mechanistic Insights from Microsecond Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5b01664openalex-snapshot
Investigating H2 Sorption in a Fluorinated Metal–Organic Framework with Small Pores Through Molecular Simulation and Inelastic Neutron Scattering
inferred← citeshttps://doi.org/10.1021/acsami.0c01682openalex-snapshot
Coupling Structural and Adsorption Properties of Metal–Organic Frameworks: From Pore Size Distribution to Pore Type Distribution
inferred← citeshttps://doi.org/10.1021/acsami.9b10622openalex-snapshot
Effects of Intrinsic Flexibility on Adsorption Properties of Metal–Organic Frameworks at Dilute and Nondilute Loadings
inferred← citeshttps://doi.org/10.1021/acsanm.0c00693openalex-snapshot
Using Site Heterogeneity in Metal–Organic Frameworks with Bimetallic Open Metal Sites for Olefin/Paraffin Separations
inferred← citeshttps://doi.org/10.1021/acsanm.5c02933openalex-snapshot
Hydrogen Storage Capacities in Nanoporous M2(m-dobdc) Metal–Organic Frameworks at Near Ambient Temperatures
inferred← citeshttps://doi.org/10.1021/acssuschemeng.2c07006openalex-snapshot
Effect of Zeolitic Imidazolate Framework Topology on the Purification of Hydrogen from Coke Oven Gas
inferred← citeshttps://doi.org/10.1021/cg301224zopenalex-snapshot
Construction of Six Coordination Polymers Based on a 5,5′-(1,2-Ethynyl)bis-1,3-benzenedicarboxylic Ligand: Synthesis, Structure, Gas Sorption, and Magnetic Properties
inferred← citeshttps://doi.org/10.1021/cr200217copenalex-snapshot
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/cr400005fopenalex-snapshot
Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations
inferred← citeshttps://doi.org/10.1021/cr500551hopenalex-snapshot
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/ct400549qopenalex-snapshot
A Polarizable and Transferable PHAST CO2 Potential for Materials Simulation
inferred← citeshttps://doi.org/10.1021/ct800155qopenalex-snapshot
An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation
inferred← citeshttps://doi.org/10.1021/ef060578fopenalex-snapshot
Comparative Molecular Simulation Study of Methane Adsorption in Metal−Organic Frameworks
inferred← citeshttps://doi.org/10.1021/ic701625gopenalex-snapshot
Interaction of Molecular Hydrogen with Open Transition Metal Centers for Enhanced Binding in Metal-Organic Frameworks: A Computational Study
inferred← citeshttps://doi.org/10.1021/ie100214aopenalex-snapshot
Cation Characterization and CO2 Capture in Li+-Exchanged Metal−Organic Frameworks: From First-Principles Modeling to Molecular Simulation
inferred← citeshttps://doi.org/10.1021/ie200540yopenalex-snapshot
High CO2 Selectivity of A Microporous Metal–Imidazolate Framework: A Molecular Simulation Study
inferred← citeshttps://doi.org/10.1021/ie800666sopenalex-snapshot
Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials
inferred← citeshttps://doi.org/10.1021/ie8010885openalex-snapshot
Assessment of a Metal−Organic Framework Membrane for Gas Separations Using Atomically Detailed Calculations: CO2, CH4, N2, H2 Mixtures in MOF-5
inferred← citeshttps://doi.org/10.1021/ie801294nopenalex-snapshot
Adsorption and Separation of Noble Gases by IRMOF-1: Grand Canonical Monte Carlo Simulations
inferred← citeshttps://doi.org/10.1021/ie901488fopenalex-snapshot
Comparative Study of Separation Performance of COFs and MOFs for CH4/CO2/H2 Mixtures
inferred← citeshttps://doi.org/10.1021/ja071265hopenalex-snapshot
Intracrystalline Diffusivities and Surface Permeabilities Deduced from Transient Concentration Profiles: Methanol in MOF Manganese Formate
inferred← citeshttps://doi.org/10.1021/ja072599+openalex-snapshot
Lithium-Doped Metal-Organic Frameworks for Reversible H2 Storage at Ambient Temperature
inferred← citeshttps://doi.org/10.1021/ja0737164openalex-snapshot
On the Mechanism of Hydrogen Storage in a Metal−Organic Framework Material
inferred← citeshttps://doi.org/10.1021/ja077469fopenalex-snapshot
Quantum Sieving Effect of Three-Dimensional Cu-Based Organic Framework for H2 and D2
inferred← citeshttps://doi.org/10.1021/ja710144kopenalex-snapshot
Surface Interactions and Quantum Kinetic Molecular Sieving for H2 and D2 Adsorption on a Mixed Metal−Organic Framework Material
inferred← citeshttps://doi.org/10.1021/ja803247yopenalex-snapshot
Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials
inferred← citeshttps://doi.org/10.1021/ja8099079openalex-snapshot
Ab Initio Study of Hydrogen Adsorption in MOF-5
inferred← citeshttps://doi.org/10.1021/ja901061jopenalex-snapshot
Unprecedentedly High Selective Adsorption of Gas Mixtures in rho Zeolite-like Metal−Organic Framework: A Molecular Simulation Study
inferred← citeshttps://doi.org/10.1021/jp051771yopenalex-snapshot
Self-Diffusion and Transport Diffusion of Light Gases in Metal-Organic Framework Materials Assessed Using Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/jp055908wopenalex-snapshot
Understanding Hydrogen Adsorption in Metal−Organic Frameworks with Open Metal Sites: A Computational Study
inferred← citeshttps://doi.org/10.1021/jp0563538openalex-snapshot
Saturation of Hydrogen Sorption in Zn Benzenedicarboxylate and Zn Naphthalenedicarboxylate
inferred← citeshttps://doi.org/10.1021/jp060433+openalex-snapshot
Effects of Surface Area, Free Volume, and Heat of Adsorption on Hydrogen Uptake in Metal−Organic Frameworks
inferred← citeshttps://doi.org/10.1021/jp060748popenalex-snapshot
Kinetic Isotope Effect for H2 and D2 Quantum Molecular Sieving in Adsorption/Desorption on Porous Carbon Materials
inferred← citeshttps://doi.org/10.1021/jp062723wopenalex-snapshot
Molecular Simulation of Carbon Dioxide/Methane/Hydrogen Mixture Adsorption in Metal−Organic Frameworks
inferred← citeshttps://doi.org/10.1021/jp065102bopenalex-snapshot
Electrostatically Mediated Specific Adsorption of Small Molecules in Metallo-Organic Frameworks
inferred← citeshttps://doi.org/10.1021/jp0713918openalex-snapshot
Design for Hydrogen Storage Materials via Observation of Adsorption Sites by Computer Tomography
inferred← citeshttps://doi.org/10.1021/jp071449iopenalex-snapshot
Experimental and Theoretical Studies of Gas Adsorption in Cu3(BTC)2: An Effective Activation Procedure
inferred← citeshttps://doi.org/10.1021/jp0749470openalex-snapshot
Simulations of Methane Adsorption and Diffusion within Alkoxy-Functionalized IRMOFs Exhibiting Severely Disordered Crystal Structures
inferred← citeshttps://doi.org/10.1021/jp075420qopenalex-snapshot
Molecular Hydrogen Interaction with IRMOF-1: A Multiscale Theoretical Study
inferred← citeshttps://doi.org/10.1021/jp076657popenalex-snapshot
Design Requirements for Metal-Organic Frameworks as Hydrogen Storage Materials
inferred← citeshttps://doi.org/10.1021/jp076853wopenalex-snapshot
Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers
inferred← citeshttps://doi.org/10.1021/jp077387dopenalex-snapshot
Computational Study of CO2 Storage in Metal−Organic Frameworks
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