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

0524871 - ÚFCH JH 2021 RIV US eng J - Journal Article
Golda-Cepa, M. - Riedlová, Kamila - Kulig, W. - Cwiklik, Lukasz - Kotarba, A.
Functionalization of the Parylene C Surface Enhances the Nucleation of Calcium Phosphate: Combined Experimental and Molecular Dynamics Simulations Approach.
ACS Applied Materials and Interfaces. Roč. 12, č. 11 (2020), s. 12426-12435. ISSN 1944-8244. E-ISSN 1944-8252
R&D Projects: GA ČR(CZ) GA17-06792S
Institutional support: RVO:61388955
Keywords : oxygen plasma treatment * biomineralization * coatings * polymer * growth * fabrication * sodium * cells * molecular dynamics * polymer surface
OECD category: Physical chemistry
Impact factor: 9.229, year: 2020
Method of publishing: Limited access

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 ofOH,CHO, andCOOH 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 toCOO-. 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.
Permanent Link: http://hdl.handle.net/11104/0309117