| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Kotarba, Andrzej
Jagiellonian University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2024Functionalization of polypropylene by TiO$_{2}$ photocatalytic nanoparticles : on the importance of the surface oxygen plasma treatmentcitations
- 2023Sonochemical Formation of Fluorouracil Nanoparticles : Toward Controlled Drug Delivery from Polymeric Surfacescitations
- 2023Functionalization of graphenic surfaces by oxygen plasma toward enhanced wettability and cell adhesion : experiments corroborated by molecular modellingcitations
- 2020Magnesium Effect in K/Co-Mg-Mn-Al Mixed Oxide Catalyst for Direct NO Decompositioncitations
- 2017Molecular Dynamics Insights into Water-Parylene C Interfacecitations
- 2015Emission of highly excited electronic states of potassium from cryptomelane nanorodscitations
- 2014ZnS/MMT nanocomposites : the effect of ZnS loading in MMT on the photocatalytic reduction of carbon dioxidecitations
- 2013DFT modeling of reaction mechanism and ab initio microkinetics of catalytic $N_2O$ decomposition over alkaline earth oxides : from molecular orbital picture account to simulation of transient and stationary rate profilescitations
- 2013Role of electronic factor in soot oxidation process over tunnelled and layered potassium iron oxide catalystscitations
- 2012Engineering of bone fixation metal implants biointerface : application of parylene C as versatile protective coatingcitations
Places of action
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article
Molecular Dynamics Insights into Water-Parylene C Interface
Abstract
<p>Solid-water interfaces play a vital role in biomaterials science because they provide a natural playground for most biochemical reactions and physiological processes. In the study, fully atomistic molecular dynamics simulations were performed to investigate interactions between water molecules and several surfaces modeling for unmodified and modified parylene C surfaces. The introduction of -OH, -CHO, and -COOH to the surface and alterations in their coverage significantly influence the energetics of interactions between water molecules and the polymer surface. The theoretical studies were complemented with experimental measurements of contact angle., surface free energy, and imaging of osteoblast cells adhesion. Both MD simulations and experiments demonstrate that the optimal interface, in terms of biocompatibility, is obtained when 60% of native -Cl groups of parylene C surface is exchanged for -OH groups. By exploring idealized models of bare and functionalized parylene C, we obtained a unique insight into molecular interactions at the water polymer interface. The calculated values of interaction energy components (electrostatic and dispersive) correspond well with the experimentally determined values of surface free energy components (polar and dispersive), revealing their optimal ratio for cells adhesion. The results are discussed in the context of controllable tuning and functionalization of implant polymeric coating toward improved biocompatibility.</p>