Research Project:
Computational Simulations of MOFs for Gas Separations

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dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.date.accessioned2024-12-29T10:37:49Z
dc.date.available2024-12-29
dc.description.publisherscopeInternational
dc.identifierEC.00105
dc.identifier.urihttps://hdl.handle.net/20.500.14288/24157
dc.relation.affiliationKoç University
dc.relation.collectionKoç University Projects Collection
dc.relation.relatedpublicationsComputational screening of MOFs for acetylene separation
dc.relation.relatedpublicationsCombining machine learning and molecular simulations to unlock gas separation potentials of MOF membranes and MOF/polymer MMMs
dc.relation.relatedpublicationsEvaluating charge equilibration methods to generate electrostatic fields in nanoporous materials
dc.relation.relatedpublicationsRecent advances in simulating gas permeation through MOF membranes
dc.relation.relatedpublicationsComputer simulations of 4240 MOF membranes for H-2/CH4 separations: insights into structure-performance relations
dc.relation.relatedpublicationsUnlocking the effect of H2O on CO2 separation performance of promising MOFs using atomically-detailed simulations
dc.relation.relatedpublicationsIntegrating molecular simulations with machine learning guides in the design and synthesis of [bmim][bf(4)]/mof composites for co(2)/n(2) separation
dc.relation.relatedpublicationsOn the shoulders of high-throughput computational screening and machine learning: design and discovery of MOFs for H2 storage and purification
dc.relation.relatedpublicationsEnhancing CO2/CH4 and CO2/N-2 separation performances of ZIF-8 by post-synthesis modification with [BMIM][SCN]
dc.relation.relatedpublicationsHigh-throughput computational screening of MOF adsorbents for efficient propane capture from air and natural gas mixtures
dc.relation.relatedpublicationsMOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations
dc.relation.relatedpublicationsMolecular simulations of MOF membranes and performance predictions of MOF/polymer mixed matrix membranes for CO2/CH4 separations
dc.relation.relatedpublicationsDoubling CO2/N2 separation performance of CuBTC by incorporation of 1-n-ethyl-3-methylimidazolium diethyl phosphate
dc.relation.relatedpublicationsComposites of porous materials with ionic liquids: synthesis, characterization, applications, and beyond
dc.relation.relatedpublicationsHypothetical yet effective: computational identification of high-performing MOFs for CO2 capture
dc.relation.relatedpublicationsHigh-throughput screening of COF membranes and COF/polymer MMMs for helium separation and hydrogen purification
dc.relation.relatedpublicationsAccelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening
dc.relation.relatedpublicationsMOF/COF hybrids as next generation materials for energy and biomedical applications
dc.relation.relatedpublicationsRecent advances, opportunities, and challenges in high-throughput computational screening of MOFs for gas separations
dc.relation.relatedpublicationsHigh-throughput screening of MOF adsorbents and membranes for H-2 purification and CO2 capture
dc.relation.relatedpublicationsIn silico design of MOFs with enhanced CO2 separation performances: role of metal sites
dc.relation.relatedpublicationsRecent advances in computational modeling of MOFs: from molecular simulations to machine learning
dc.relation.relatedpublicationsHigh-throughput molecular simulations of metal organic frameworks for CO2 separation: opportunities and challenges
dc.relation.relatedpublicationsAssessing CH4/N2 separation potential of MOFs, COFs, IL/MOF, MOF/Polymer, and COF/Polymer composites
dc.relation.relatedpublicationsRapid and accurate screening of the COF space for natural gas purification: COFInformatics
dc.relation.relatedpublicationsSimulation of H-2/CH4 mixture permeation through MOF membranes using non-equilibrium molecular dynamics
dc.relation.relatedpublicationsExploring covalent organic frameworks for H2S+CO2 separation from natural gas using efficient computational approaches
dc.relation.relatedpublicationsRole of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO2/CH4 separations
dc.relation.relatedpublicationsCan COFs replace MOFs in flue gas separation? high-throughput computational screening of COFs for CO2/N2 separation
dc.relation.relatedpublicationsComputational insights into efficient CO2 and H2S capture through zirconium MOFs
dc.relation.relatedpublicationsEvaluating CH4/N2 separation performances of hundreds of thousands of real and hypothetical MOFs by harnessing molecular modeling and machine learning
dc.relation.relatedpublicationsMulti-level computational screening of in silico designed MOFs for efficient SO(2) capture
dc.relation.relatedpublicationsEffects of force field selection on the computational ranking of MOFs for CO2 separations
dc.relation.relatedpublicationsReply to comment on "database for CO2 separation performances of MOFs based on computational materials screening"
dc.relation.relatedpublicationsMetal exchange boosts the CO2 selectivity of metal organic frameworks having Zn-Oxide nodes
dc.relation.relatedpublicationsMachine learning meets with metal organic frameworks for gas storage and separation
dc.relation.relatedpublicationsA new era of modeling MOF-based membranes: cooperation of theory and data science
dc.relation.relatedpublicationsDatabase for CO2 separation performances of MOFs based on computational materials screening
dc.relation.relatedpublicationsCombining computational screening and machine learning to explore MOFs and COFs for methane purification
dc.relation.relatedpublicationsExploring the performance limits of MOF/polymer MMMs for O-2/N-2 separation using computational screening
dc.relation.relatedpublicationsHow reproducible are surface areas calculated from the BET equation?
dc.relation.relatedpublicationsCombined GCMC, MD, and DFT approach for unlocking the performances of COFs for methane purification
dc.relation.relatedpublicationsMulti-scale computational screening to accelerate discovery of IL/COF composites for CO2/N-2 separation
dc.relation.relatedpublicationsAccelerated discovery of metal-organic frameworks for CO2 capture by artificial intelligence
dc.relation.relatedpublicationsMolecular simulations of MOF membranes for separation of ethane/ethene and ethane/methane mixtures
dc.relation.relatedpublicationsHigh-throughput screening of MOFs as fillers in mixed matrix membranes for flue gas separation
dc.relation.relatedpublicationsCO2 separation from flue gas mixture using [BMIM][BF4]/MOF composites: linking high-throughput computational screening with experiments
dc.relation.relatedpublicationsZr-MOFs for CF4/CH4, CH4/H-2, and CH4/N-2 separation: towards the goal of discovering stable and effective adsorbents
dc.relation.relatedpublicationsAn extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption
dc.relation.relatedpublicationsHigh-throughput computational screening of the metal organic framework database for CH4/H-2 separations
dc.relation.relatedpublicationsComputational selection of high-performing covalent organic frameworks for adsorption and membrane-based CO2 /H2 separation
dc.relation.relatedpublicationsMOF adsorbents for flue gas separation: Comparison of material ranking approaches
dc.relation.relatedpublicationsAn extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption
dc.relation.relatedpublicationsComposite of MIL-101(Cr) with a Pyrrolidinium-based ionic liquid providing high CO(2) selectivity
dc.relation.relatedpublicationsComputational screening of metal-organic frameworks for membrane-based CO2/N-2/H2O separations: best materials for flue gas separation
dc.relation.relatedpublicationsComputational investigation of dual filler-incorporated polymer membranes for efficient CO2 and H2 separation: MOF/COF/Polymer mixed matrix membranes
dc.relation.relatedpublicationsRevealing acetylene separation performances of anion-pillared MOFs by combining molecular simulations and machine learning
dc.relation.relatedpublicationsAn integrated computational-experimental hierarchical approach for the rational design of an IL/UiO-66 composite offering infinite CO2 selectivity
dc.relation.relatedpublicationsLarge-scale computational screening of MOF membranes and MOF-based polymer membranes for H2/N2 separations
dc.relation.relatedpublicationsComputational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H-2, CH4/N-2, and N-2/H-2 mixtures
dc.relation.relatedpublicationsHierarchical computational screening of quantum metal-organic framework database to identify metal-organic frameworks for volatile organic-compound capture from air
dc.relation.relatedpublicationsEffect of MOF database selection on the assessment of gas storage and separation potentials of MOFs
dc.relation.relatedpublicationsUnlocking CO2 separation performance of ionic liquid/CuBTC composites: combining experiments with molecular simulations
dc.relation.relatedpublicationsA novel IL/MOF/polymer mixed matrix membrane having superior CO2/N2 selectivity
dc.relation.relatedpublicationsMIL-53(Al) as a versatile platform for ionic-liquid/MOF composites to enhance CO2 selectivity over CH4 and N2
dc.relation.relatedpublicationsRevealing the effect of structure curations on the simulated CO2 separation performances of MOFs
dc.relation.relatedpublicationsIncorporation of a pyrrolidinium-based ionic liquid/MIL-101(Cr) composite into Pebax sets a new benchmark for CO2/N2 selectivity
dc.relation.relatedpublicationsDo new MOFs perform better for CO2 capture and H2 purification? computational screening of the updated MOF database
dc.titleComputational Simulations of MOFs for Gas Separations
dc.title.alternativeCOSMOS
dspace.entity.typeProject
local.contributor.kuauthorKeskin, Seda
local.project.contractnumber756489
local.project.endDate2024-05-10
local.project.startDate2017-10-01
local.project.templateEC.H2020.EXLSCI.ERCSTA
project.funder.identifierEC-H2020 EUROPEAN COMMISSION
project.funder.nameEuropean Commission
project.investigatorKeskin, Seda
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