Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/5151
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dc.contributor.authorBayramoğlu, Beste-
dc.contributor.authorFaller, Roland-
dc.date.accessioned2017-03-28T07:26:12Z
dc.date.available2017-03-28T07:26:12Z
dc.date.issued2013-10
dc.identifier.citationBayramoğlu, B., and Faller, R. (2013). Modeling of polystyrene under confinement: Exploring the limits of iterative boltzmann inversion. Macromolecules, 46(19), 7957-7976. doi:10.1021/ma400831gen_US
dc.identifier.issn0024-9297
dc.identifier.issn0024-9297-
dc.identifier.issn1520-5835-
dc.identifier.urihttps://doi.org/10.1021/ma400831g
dc.identifier.urihttp://hdl.handle.net/11147/5151
dc.description.abstractWe explore the limits of a purely structure based coarse-graining technique, the iterative Boltzmann inversion (IBI), in the coarse-graining of a confined concentrated polystyrene solution. In the first place, some technical considerations and challenges encountered in the course of the optimization process are represented. The concepts of the choice of the initial potentials and the cross-dependency of the interactions as well as the order of optimization are discussed in detail. Furthermore, the transferability of a previously developed CG confined polystyrene solution model, the "parent CG confined model", to different degrees of confinement at constant concentration and temperature is examined. We investigate if a CG force field developed for a confined polymer solution by IBI is sensitive to changes in the degree of localization or arrangement of polymers near the surfaces although the concentration is kept constant. For this purpose, reference atomistic simulations on systems of different confinement levels have been performed. The differences in the structure and dynamics of the chains are addressed. Results are compared with those of an unconfined (bulk) system at the same concentration. The chain dimensions and orientations as a function of the distance from the surfaces are also reported. To the best of our knowledge, this is the first computational study that investigates the structural behavior of polymers in close proximity of the surfaces in a concentrated polymer solution rather than in a melt. Transferability of the parent CG confined model is tested by employing the parent force field in CG simulations of the reference systems. Results indicate that the degree of arrangement of monomers and solvent molecules near the surfaces is an important factor that needs to be paid attention to when considering the application of a CG force field developed by IBI to different degrees of confinement.en_US
dc.description.sponsorshipU.S. Department of Energy, Office of Science, Basic Energy Sciences (DE-FG02-06ER46340); Scientific and Technological Research Council of Turkeyen_US
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofMacromoleculesen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAtomistic simulationsen_US
dc.subjectBoltzmann inversionen_US
dc.subjectComputational studiesen_US
dc.subjectConfined polymersen_US
dc.subjectComputer simulationen_US
dc.titleModeling of polystyrene under confinement: Exploring the limits of iterative boltzmann inversionen_US
dc.typeArticleen_US
dc.authoridTR20747en_US
dc.institutionauthorBayramoğlu, Beste-
dc.departmentİzmir Institute of Technology. Food Engineeringen_US
dc.identifier.volume46en_US
dc.identifier.issue19en_US
dc.identifier.startpage7957en_US
dc.identifier.endpage7976en_US
dc.identifier.wosWOS:000326355200042en_US
dc.identifier.scopus2-s2.0-84885233744en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1021/ma400831g-
dc.relation.doi10.1021/ma400831gen_US
dc.coverage.doi10.1021/ma400831gen_US
dc.identifier.wosqualityQ1-
dc.identifier.scopusqualityQ1-
item.openairetypeArticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
item.languageiso639-1en-
item.cerifentitytypePublications-
item.grantfulltextopen-
crisitem.author.dept03.08. Department of Food Engineering-
Appears in Collections:Food Engineering / Gıda Mühendisliği
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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