Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7148
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Article Citation - WoS: 22Citation - Scopus: 24Size Dependent Influence of Contact Line Pinning on Wetting of Nano-textured/Patterned Silica Surfaces(Royal Society of Chemistry, 2020) Özçelik, H. Gökberk; Barışık, Murat; Satıroğlu, Ezgi; Barışık, Murat; 03.10. Department of Mechanical Engineering; 03. Faculty of Engineering; 01. Izmir Institute of TechnologyWetting behavior on a heterogeneous surface undergoes contact angle hysteresis as the droplet stabilized at a metastable state with a contact angle significantly different from its equilibrium value due to contact line pinning. However, there is a lack of consensus on how to calculate the influence of pinning forces. In general, the pinning effect can be characterized as (i) microscopic behavior when a droplet is pinned and the contact angle increases/decreases as the droplet volume increases/decreases and (ii) macroscopic behavior as the pinning effects decrease and ultimately, disappear with the increase of the droplet size. The current work studied both behaviors using molecular dynamics (MD) simulation with more than 300 different size water droplets on silica surfaces with three different patterns across two different wetting conditions. Results showed that the contact angle increases linearly with increasing droplet volume through the microscopic behavior, while the droplet is pinned on top of a certain number of patterns. When we normalized the droplet size with the corresponding pattern size, we observed a "wetting similarity" that linear microscopic contact angle variations over different size heterogeneities continuously line up. This shows that the pinning force remains constant and the resulting pinning effects are scalable by the size ratio between the droplet and pattern, independent of the size-scale. The slope of these microscopic linear variations decreases with an increase in the droplet size as observed through the macroscopic behavior. We further found a universal behavior in the variation of the corresponding pinning forces, independent of the wetting condition. In macroscopic behavior, pinning effects become negligible and the contact angle reaches the equilibrium value of the corresponding surface when the diameter of the free-standing droplet is approximately equal to 24 times the size of the surface structure. We found that the pinning effect is scalable with the droplet volume, not the size of the droplet base.Article Citation - WoS: 26Citation - Scopus: 27Electric Charge of Nanopatterned Silica Surfaces(Royal Society of Chemistry, 2019) Özçelik, H. Gökberk; Barışık, Murat; Barışık, Murat; 03.10. Department of Mechanical Engineering; 03. Faculty of Engineering; 01. Izmir Institute of TechnologyThe most recent technologies employ nanoscale surface patterning or roughening in order to engineer desired properties on a surface. Electrokinetic properties at the interface of such surfaces and ionic liquids show different behavior to the well-known theoretical descriptions. Basically, the ionic distribution on the surface differs due to electrical double layer overlap effects in the pits and curvature effects at the tips of surface structures. Generally, the charge density of a surface is assumed to be a material property and surface roughness effects are overlooked in most of the literature. In contrast, we properly calculated the local surface charges based on surface chemistry at the corresponding local ionic concentration (charge regulation) for various surface roughness and solution conditions. The results showed that the surface charge density of silica decreased at the pits but increased at the tips of surface patterns. Even for the simplest case of self-repeating surface structures, the average of local surface charges becomes lower than the theoretical predictions. Based on numerical calculations, a phenomenological model was developed as an extension to the existing flat surface theory, which can successfully predict the average surface charge on a nano patterned surface as a function of the surface pattern size, ionic concentration and pH.Article Citation - WoS: 15Citation - Scopus: 16Parametrizing Nonbonded Interactions Between Silica and Water From First Principles(Elsevier, 2020) Özçelik, H. Gökberk; Barışık, Murat; Sözen, Yiğit; Sözen, Yiğit; Şahin, Hasan; Şahin, Hasan; Barışık, Murat; 01. Izmir Institute of Technology; 04.04. Department of Photonics; 03.10. Department of Mechanical Engineering; 03. Faculty of Engineering; 04. Faculty of ScienceSilica has been used in a vast number of micro/nano-fluidic technologies where interactions of water with silica at the molecular level play a key role. In such small systems, an understanding of mass and heat transport or surface wetting relies on accurate calculations of the water-silica interface coupling through atomic interactions. Molecular dynamics (MD) is a convenient tool for such use, but force field parameters for nonbonded interactions are required as an input, which are very limited in literature. These interaction parameters can be predicted by density functional theory, but dispersion forces are not calculated in standard models for electron correlations that additional correction models have been proposed at different levels of sophistications, and still under development. Accordingly, this work employs state of the art quantum chemistry to compute the binding energies. Force field parameters for silica/water van der Waals interactions were calculated, and later tested in MD simulations of water droplet on silica surface. While the standard dispersion corrections overestimated the binding energy, Becke-Johnson model yielded interactions parameters recovering experimentally measured wetting behavior of silica with a water contact angle of approximately 12.4 degrees on the flat and clean silica surface. Results will be useful for the current molecular modelling attempts by providing transferable parameters for simple silica/water van der Waals interactions as an alternative to existing complex surface interaction models.Article Citation - WoS: 53Citation - Scopus: 59Roughness Effects on the Surface Charge Properties of Silica Nanoparticles(American Chemical Society, 2020) Alan, B. Öykü; Barışık, Murat; Barışık, Murat; Özçelik, H. Gökberk; 03.10. Department of Mechanical Engineering; 03. Faculty of Engineering; 01. Izmir Institute of TechnologyThe surface charge property of silica nanoparticles plays a key role in their function. Previous studies assumed surface charge as a homogeneously distributed constant material property, independent of the nanoparticle size and surface condition. Instead, this study considered surface chemistry as a function of local ionic conditions (Charge Regulation) to calculate the local surface charges around a rough nanoparticle, as an extension to our earlier study (J. Phys. Chem. C 2014, 118 (4), 1836-1842). For the current surface heterogeneity in the form of concave and convex circles, the surface charge showed a distinct local variation: decrease due to the electrical double layer (EDL) overlap in the valleys and increase due to curvature effects on the hills of the surface structure. The average of local surface charges decreased with the decrease of the roughness size (D-R), depending on the particle size (D-P) and pH. We characterized the variation of the average surface charge by a nondimensional group we formed as a measure for the EDL overlap and curvature effects [(D-R/lambda) x (D-R/D-P)]. Based on this, we devised a phenomenological model as an extension to the existing flat surface theory, which can successfully predict the average surface charge around a rough/patterned nanoparticle as a function of the particle size, roughness size, and pH.