Functionalization of the Parylene C Surface Enhances the Nucleation of Calcium Phosphate : Combined Experimental and Molecular Dynamics Simulations Approach

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dc.contributor.author Golda-Cepa, Monika
dc.contributor.author Riedlova, Kamila
dc.contributor.author Kulig, Waldemar
dc.contributor.author Cwiklik, Lukasz
dc.contributor.author Kotarba, Andrzej
dc.date.accessioned 2020-10-26T09:50:02Z
dc.date.available 2020-10-26T09:50:02Z
dc.date.issued 2020-03-18
dc.identifier.citation Golda-Cepa , M , Riedlova , K , Kulig , W , Cwiklik , L & Kotarba , A 2020 , ' Functionalization of the Parylene C Surface Enhances the Nucleation of Calcium Phosphate : Combined Experimental and Molecular Dynamics Simulations Approach ' , ACS Applied Materials & Interfaces , vol. 12 , no. 11 , pp. 12426-12435 . https://doi.org/10.1021/acsami.9b20877
dc.identifier.other PURE: 136519160
dc.identifier.other PURE UUID: 84711289-9c07-4e9a-8762-15648df87933
dc.identifier.other WOS: 000526543400005
dc.identifier.other ORCID: /0000-0001-7568-0029/work/73633669
dc.identifier.uri http://hdl.handle.net/10138/320611
dc.description.abstract Interactions at the solid-body fluid interfaces play a vital role in bone tissue formation at the implant surface. In this study, fully atomistic molecular dynamics (MD) simulations were performed to investigate interactions between the physiological components of body fluids (Ca2+, HPO42-, H2PO4-, Na+, Cl-, and H2O) and functionalized parylene C surface. In comparison to the native parylene C (-Cl surface groups), the introduction of -OH, -CHO, and -COOH surface groups significantly enhances the interactions between body fluid ions and the polymeric surface. The experimentally observed formation of calcium phosphate nanocrystals is discussed in terms of MD simulations of the calcium phosphate clustering. Surface functional groups promote the clustering of calcium and phosphate ions in the following order: -OH > -CHO > -Cl (parent parylene C) approximate to -COO-. This promoting role of surface functional groups is explained as stimulating the number of Ca2+ and HPO42- surface contacts as well as ion chemisorption. The molecular mechanism of calcium phosphate cluster formation at the functionalized parylene C surface is proposed. en
dc.format.extent 10
dc.language.iso eng
dc.relation.ispartof ACS Applied Materials & Interfaces
dc.rights cc_by
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject molecular dynamics
dc.subject polymer surface
dc.subject parylene C
dc.subject functional groups
dc.subject calcium phosphate
dc.subject nucleation mechanism
dc.subject OXYGEN PLASMA TREATMENT
dc.subject BIOMINERALIZATION
dc.subject COATINGS
dc.subject POLYMER
dc.subject GROWTH
dc.subject FABRICATION
dc.subject SODIUM
dc.subject CELLS
dc.subject 114 Physical sciences
dc.subject 116 Chemical sciences
dc.title Functionalization of the Parylene C Surface Enhances the Nucleation of Calcium Phosphate : Combined Experimental and Molecular Dynamics Simulations Approach en
dc.type Article
dc.contributor.organization Department of Physics
dc.description.reviewstatus Peer reviewed
dc.relation.doi https://doi.org/10.1021/acsami.9b20877
dc.relation.issn 1944-8244
dc.rights.accesslevel openAccess
dc.type.version publishedVersion

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