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Modeling the Phase Equilibria of Associating Polymers in Porous Media with Respect to Chromatographic Applications

dc.contributor.authorWang, Xiu
dc.contributor.authorLimpouchová, Zuzana
dc.contributor.authorProcházka, Karel
dc.contributor.authorRaya, Rahul Kumar
dc.contributor.authorMin, Yonggang
dc.date.accessioned2023-05-24T10:40:35Z
dc.date.available2023-05-24T10:40:35Z
dc.date.issued2022
dc.identifier.urihttps://hdl.handle.net/20.500.14178/1906
dc.description.abstractAssociating copolymers self-assemble during their passage through a liquid chromatography (LC) column, and the elution differs from that of common non-associating polymers. This computational study aims at elucidating the mechanism of their unique and intricate chromatographic behavior. We focused on amphiphilic diblock copolymers in selective solvents, performed the Monte Carlo (MC) simulations of their partitioning between a bulk solvent (mobile phase) and a cylindrical pore (stationary phase), and investigated the concentration dependences of the partition coefficient and of other functions describing the phase behavior. The observed abruptly changing concentration dependences of the effective partition coefficient demonstrate the significant impact of the association of copolymers with their partitioning between the two phases. The performed simulations reveal the intricate interplay of the entropy-driven and the enthalpy-driven processes, elucidate at the molecular level how the self-assembly affects the chromatographic behavior, and provide useful hints for the analysis of experimental elution curves of associating polymers.en
dc.language.isoen
dc.relation.urlhttps://doi.org/10.3390/polym14153182
dc.rightsCreative Commons Uveďte původ 4.0 Internationalcs
dc.rightsCreative Commons Attribution 4.0 Internationalen
dc.titleModeling the Phase Equilibria of Associating Polymers in Porous Media with Respect to Chromatographic Applicationsen
dcterms.accessRightsopenAccess
dcterms.licensehttps://creativecommons.org/licenses/by/4.0/legalcode
dc.date.updated2023-12-05T11:10:47Z
dc.subject.keywordMonte Carlo simulationen
dc.subject.keywordamphiphilic diblock copolymeren
dc.subject.keywordassociationen
dc.subject.keywordpartition coefficienten
dc.subject.keywordcritical micelle concentrationen
dc.subject.keywordsize-exclusion chromatographyen
dc.subject.keywordmicellar liquid chromatographyen
dc.relation.fundingReferenceinfo:eu-repo/grantAgreement/UK/PROGRES/Q46
dc.relation.fundingReferenceinfo:eu-repo/grantAgreement/GA0/GA/GA20-01233S
dc.relation.fundingReferenceinfo:eu-repo/grantAgreement/UK/COOP/COOP
dc.date.embargoStartDate2023-12-05
dc.type.obd73
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.doi10.3390/polym14153182
dc.identifier.utWos000840236700001
dc.identifier.eidScopus2-s2.0-85137079071
dc.identifier.obd618236
dc.identifier.rivRIV/00216208:11310/22:10450577
dc.identifier.pubmed35956697
dc.subject.rivPrimary10000::10400::10404
dc.subject.rivSecondary10000::10400::10403
dcterms.isPartOf.namePolymers
dcterms.isPartOf.issn2073-4360
dcterms.isPartOf.journalYear2022
dcterms.isPartOf.journalVolume14
dcterms.isPartOf.journalIssue15
uk.faculty.primaryId115
uk.faculty.primaryNamePřírodovědecká fakultacs
uk.faculty.primaryNameFaculty of Scienceen
uk.department.primaryId1049
uk.department.primaryNameKatedra fyzikální a makromolekulární chemiecs
uk.department.primaryNameDepartment of Physical and Macromolecular Chemistryen
dc.type.obdHierarchyCsČLÁNEK V ČASOPISU::článek v časopisu::původní článekcs
dc.type.obdHierarchyEnJOURNAL ARTICLE::journal article::original articleen
dc.type.obdHierarchyCode73::152::206en
uk.displayTitleModeling the Phase Equilibria of Associating Polymers in Porous Media with Respect to Chromatographic Applicationsen


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