Effects of the Chemical and Structural Properties of Silane Monolayers on the Organization of Water Molecules and Ions at Interfaces, from Molecular Dynamics Simulations
| Autor: | Antonin Lavigne, Solène Lecot, Zihua Yang, Magali Phaner-Goutorbe, Christelle Yeromonahos, Yann Chevolot |
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| Přispěvatelé: | INL - Chimie et Nanobiotechnologies (INL - C&N), Institut des Nanotechnologies de Lyon (INL), Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Université de Lyon-Institut National des Sciences Appliquées (INSA)-École Centrale de Lyon (ECL), Université de Lyon-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-École supérieure de Chimie Physique Electronique de Lyon (CPE)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-École supérieure de Chimie Physique Electronique de Lyon (CPE) |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
[PHYS.PHYS.PHYS-BIO-PH]Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph] 02 engineering and technology 010402 general chemistry 01 natural sciences Molecular dynamics chemistry.chemical_compound Adsorption Monolayer Electrochemistry Molecule General Materials Science ComputingMilieux_MISCELLANEOUS Spectroscopy Alkyl chemistry.chemical_classification Biomolecule [CHIM.MATE]Chemical Sciences/Material chemistry Surfaces and Interfaces 021001 nanoscience & nanotechnology Condensed Matter Physics [INFO.INFO-MO]Computer Science [cs]/Modeling and Simulation Silane 0104 chemical sciences [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry chemistry Chemical engineering Surface modification [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] 0210 nano-technology |
| Zdroj: | Langmuir Langmuir, American Chemical Society, 2021, 37 (18), pp.5563-5572. ⟨10.1021/acs.langmuir.1c00338⟩ |
| ISSN: | 1520-5827 0743-7463 |
| DOI: | 10.1021/acs.langmuir.1c00338 |
| Popis: | Understanding the organization of the hydration layer at functionalized silica surfaces is relevant for a large range of biosensing applications or surface phenomena such as biomolecule adsorption. Silane monolayers are widely used to functionalize silica surfaces. Using molecular dynamics simulations, we have investigated the role of silane molecule head-group charge, alkyl chain length, and surface coverage in the structural organization and dynamic properties of Na+ ions, Cl- ions, and water molecules at the interface. The silane molecules studied are 3-aminopropyldimethylethoxysilane, n-propyldimethylmethoxysilane, octadecyldimethylmethoxysilane, and (dimethylamino)dimethylsilylundecanoate. Our results suggest that the distribution of interfacial ions is sensitive to the 2D dispersion of the silane-charged head groups. Also, while charged silane monolayers show a strong orientation of interfacial water molecules, which leads to a rupture in the hydrogen bond network and disturbs their tetrahedral organization, the arrangement of water molecules at the interface with uncharged silane monolayers seems to be related to the surface roughness and to alkyl chain length. In line with these results, the diffusion of ions and water molecules is higher at the CH3 long monolayer interface than at the CH3 short monolayer interface and at the charged monolayer interfaces. Also, whatever the silane molecules studied, bulk properties are recovered around 0.7 nm above the interface. The interfacial water organization is known to impact biomolecule adsorption. Therefore, these results could further help in optimizing the functionalization layers to capture analytes. |
| Databáze: | OpenAIRE |
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