Modeling surface segregation of smart PU coatings at hydrophilic and hydrophobic interfaces via coarse-grained molecular dynamics and mesoscopic simulations

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dc.authoridMAKKI, HESAM/0000-0003-4296-5022
dc.authorwosidKizilkaya, Deniz/HTN-1605-2023
dc.authorwosidMAKKI, HESAM/I-1671-2018
dc.contributor.authorKizilkaya, Deniz
dc.contributor.authorGhermezcheshme, Hassan
dc.contributor.authorSabzevar, Sepide Eslami
dc.contributor.authorMakki, Hesam
dc.contributor.authorKacar, Gokhan
dc.date.accessioned2024-06-12T11:14:15Z
dc.date.available2024-06-12T11:14:15Z
dc.date.issued2023
dc.departmentTrakya Üniversitesien_US
dc.description.abstractDeveloping adaptive coatings having desired functionalities at targeted interfaces is one of the major efforts in the coatings science area. The adaptation of the surface functionality to the changing surface conditions can be maintained by introducing dangling chains with different properties to the cross-linked polymer coatings. In this work, we strive to investigate the change in interfacial morphology of PU coatings as exposed to hydrophilic (HPI) and hydrophobic (HPB) interfaces by employing molecular simulations at the coarse-grained and meso-scopic levels. The molecular structure and surface segregation dynamics are studied for PU coatings having pure HPI, mixture of HPI and HPB, and amphiphilic dangling chains. The dual-scale simulations, Dissipative Particle Dynamics (DPD) and MARTINI model, yield results about the dangling chain structures at the interface in terms of their end-to-end distances, where HPI chains adopt a more extended conformation in water in comparison to oil interfaces. The reverse is observed to be valid for the HPB chains. Regarding the dangling chain dynamics, a swift migration towards the interfaces is noticed at about 10 ns for both of the simulation methods. The struc-tures of the dangling chains and their interaction with the interfaces are also characterized by computing the radial distribution function (RDF) profiles. Preferential interactions between the HPI/water and HPB/oil are clearly noted. The switchability of the surfaces is also studied by simulating the system in cycles, such that the interface is changed from water to oil and back to water. The migration of HPI groups in the dangling chains towards water and vice versa in each cycle is clearly shown by the simulations. In all, the inherent structure and dynamics of the dangling chains is obtained at the molecular level by the dual-scale molecular simulations. Our findings reveal a significant level of understanding about interfacial morphology of thermoset coatings modified by dangling chains, where the results can be extended to find applications in guiding the experimental studies.en_US
dc.description.sponsorshipTUBITAK; MSRT; [119N750]en_US
dc.description.sponsorshipAuthors are thankful to the financial grant provided by TUBITAK and MSRT under the 2535 Bilateral Program (project no. 119N750) . The DPD simulations reported in this paper are partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) .en_US
dc.identifier.doi10.1016/j.porgcoat.2022.107279
dc.identifier.issn0300-9440
dc.identifier.issn1873-331X
dc.identifier.scopus2-s2.0-85140477068en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.porgcoat.2022.107279
dc.identifier.urihttps://hdl.handle.net/20.500.14551/23870
dc.identifier.volume174en_US
dc.identifier.wosWOS:000881631600001en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofProgress In Organic Coatingsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectSmart Coatingen_US
dc.subjectPolyurethane Networken_US
dc.subjectSurface Responsive Coatingsen_US
dc.subjectMARTINI Modelen_US
dc.subjectDPD Simulationen_US
dc.subjectPolyurethane Networksen_US
dc.subjectPolymer Networksen_US
dc.subjectDangling Chainsen_US
dc.subjectForce-Fielden_US
dc.titleModeling surface segregation of smart PU coatings at hydrophilic and hydrophobic interfaces via coarse-grained molecular dynamics and mesoscopic simulationsen_US
dc.typeArticleen_US

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