Dynamic Responsive Formation of Nanostructured Fibers in a Hydrogel Network: A Molecular Dynamics Study

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dc.contributor.authorŽídek, Jancs
dc.contributor.authorMilchev, Andreycs
dc.contributor.authorJančář, Josefcs
dc.coverage.issue1cs
dc.coverage.volume8cs
dc.date.accessioned2020-12-01T15:55:43Z
dc.date.available2020-12-01T15:55:43Z
dc.date.issued2020-02-26cs
dc.description.abstractIn an effort to study natural fiber formation, such as, e.g., spider silk, we present a model, which is capable of forming biomimetic fibrillar nanostructure from a hydrogel micellar network. The latter consists of interacting atomic groups which form cores of micelles, and of flexible chains forming the shells of the micelles. Micelles are connected in a compact network by linearly stretched chains. The structural elements of the network can be transformed during deformation from micellar into fibrillary type and their evolution is found to depend significantly on strain rate. Our model suggests a set of conditions suitable for the formation of nanostructured fibrillar network. It demonstrates that a fibrillar structure is only formed upon sufficiently fast stretching while, in contrast, the micellar gel structure is preserved, if the material is pulled slowly. We illustrate this key aspect by a minimalistic model of only four chains as part of the whole network, which provides a detailed view on the mechanism of fibril formation. We conclude that such a simplified structure has similar functionality and is probably responsible for the formation of nano-structured molecular fibrils in natural materials.en
dc.formattextcs
dc.format.extent1-15cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationFrontiers in Chemistry. 2020, vol. 8, issue 1, p. 1-15.en
dc.identifier.doi10.3389/fchem.2020.00120cs
dc.identifier.issn2296-2646cs
dc.identifier.other166270cs
dc.identifier.urihttp://hdl.handle.net/11012/195732
dc.language.isoencs
dc.publisherFrontiers Mediacs
dc.relation.ispartofFrontiers in Chemistrycs
dc.relation.urihttps://www.frontiersin.org/articles/10.3389/fchem.2020.00120/fullcs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/2296-2646/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjecthydrogelen
dc.subjectmolecular dynamicsen
dc.subjectrelaxationen
dc.subjectdeformationen
dc.subjectnanostructureden
dc.subjectnetworken
dc.subjectself-assemblyen
dc.titleDynamic Responsive Formation of Nanostructured Fibers in a Hydrogel Network: A Molecular Dynamics Studyen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-166270en
sync.item.dbtypeVAVen
sync.item.insts2020.12.01 16:55:42en
sync.item.modts2020.12.01 16:14:15en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Pokročilé polymerní materiály a kompozitcs
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