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

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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

Title: Functionalization of the Parylene C Surface Enhances the Nucleation of Calcium Phosphate : Combined Experimental and Molecular Dynamics Simulations Approach
Author: Golda-Cepa, Monika; Riedlova, Kamila; Kulig, Waldemar; Cwiklik, Lukasz; Kotarba, Andrzej
Contributor organization: Department of Physics
Date: 2020-03-18
Language: eng
Number of pages: 10
Belongs to series: ACS Applied Materials & Interfaces
ISSN: 1944-8244
DOI: https://doi.org/10.1021/acsami.9b20877
URI: http://hdl.handle.net/10138/320611
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.
Subject: molecular dynamics
polymer surface
parylene C
functional groups
calcium phosphate
nucleation mechanism
OXYGEN PLASMA TREATMENT
BIOMINERALIZATION
COATINGS
POLYMER
GROWTH
FABRICATION
SODIUM
CELLS
114 Physical sciences
116 Chemical sciences
Peer reviewed: Yes
Rights: cc_by
Usage restriction: openAccess
Self-archived version: publishedVersion


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