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: 1Citation - Scopus: 2Reactive Wetting of Metallic/Ceramic (al/Α-al2 O3 ) Systems: a Parallel Molecular Dynamics Simulation Study(TÜBİTAK - Türkiye Bilimsel ve Teknolojik Araştırma Kurumu, 2020) Aral, GürcanThe reactive wetting process of a flat solid alumina (?-Al2 O3) ceramic surface by metallic aluminum (Al) nanodroplets with different shapes (spherical, cylindrical, and layer) is studied using parallel molecular dynamics (MD) simulations based on a variable charge MD method, with focuses on heat transfer, mass transfer, and the structure of the reactive region at the Al/?-Al2 O3 interface. We find that the diffusion of oxygen (O) atoms from the substrate into the droplet leads to the formation of a continuous layer of reaction product at the interface. The diffusion length of oxygen atoms into the spherical Al droplet is found to be ~7.3 Å, and the number density of O atoms at the ~5 top layers of the substrate decreases substantially. As a result, the structural correlations near the reactive region differ considerably from those in the solid substrate. Heat generated by the exothermic reactions in the reactive region is transferred to both the substrate and the droplet. The heat transfer is found to be sensitive to droplet shape.Article Citation - WoS: 11Citation - Scopus: 12Characterization of the Self-Assembly and Size Dependent Structural Properties of Dietary Mixed Micelles by Molecular Dynamics Simulations(Elsevier Ltd., 2019) Tuncer, Esra; Bayramoğlu, BesteThe bile salts and phospholipids are secreted by the gallbladder to form dietary mixed micelles in which the solvation of poorly absorbed lipophilic drugs and nutraceuticals take place. A comprehensive understanding of the micellization and structure of the mixed micelles are crucial to design effective delivery systems for such substances. In this study, the evolution of the dietary mixed micelle formation under physiologically relevant concentrations and the dependence of structural properties on micelle size were investigated through coarse grained molecular dynamics simulations. The MARTINI force field was used to model cholate and POPC as the representative bile salt and phospholipid, respectively. The micellization behavior was similar under both fasted and fed state concentrations. Total lipids concentration and the micelle size did not affect the internal structure of the micelles. All the micelles were slightly ellipsoidal in shape independent of their size. The extent of deviation from spherical geometry was found to depend on the micellar POPC/cholate ratio. We also found that the surface and core packing density of the micelles increased with micelle size. The former resulted in more perpendicular alignments of cholates with respect to the surface, while the latter resulted in an improved alignment of POPC tails with the radial direction and more uniform core density.Article Citation - WoS: 47Citation - Scopus: 46Surface Charge-Dependent Transport of Water in Graphene Nano-Channels(Springer Verlag, 2018) Çelebi, Alper Tunga; Barışık, Murat; Beşkök, AliDeionized water flow through positively charged graphene nano-channels is investigated using molecular dynamics simulations as a function of the surface charge density. Due to the net electric charge, Ewald summation algorithm cannot be used for modeling long-range Coulomb interactions. Instead, the cutoff distance used for Coulomb forces is systematically increased until the density distribution and orientation of water atoms converged to a unified profile. Liquid density near the walls increases with increased surface charge density, and the water molecules reorient their dipoles with oxygen atoms facing the positively charged surfaces. This effect weakens away from the charged surfaces. Force-driven water flows in graphene nano-channels exhibit slip lengths over 60 nm, which result in plug-like velocity profiles in sufficiently small nano-channels. With increased surface charge density, the slip length decreases and the apparent viscosity of water increases, leading to parabolic velocity profiles and decreased flow rates. Results of this study are relevant for water desalination applications, where optimization of the surface charge for ion removal with maximum flow rate is desired.Article Citation - WoS: 59Citation - Scopus: 64Interfacial Thermal Resistance Between the Graphene-Coated Copper and Liquid Water(Elsevier Ltd., 2016) Pham, An T.; Barışık, Murat; Kim, BohungThe thermal coupling at water-solid interfaces is a key factor in controlling thermal resistance and the performance of nanoscale devices. This is especially important across the recently engineered nano-composite structures composed of a graphene-coated-metal surface. In this paper, a series of molecular dynamics simulations were conducted to investigate Kapitza length at the interface of liquid water and nano-composite surfaces of graphene-coated-Cu(1 1 1). We found that Kapitza length gradually increased and converged to the value measured on pure graphite surface with the increase of the number of graphene layers inserted on the Cu surface. Different than the earlier hypothesis on the "transparency of graphene," the Kapitza length at the interface of mono-layer graphene coated Cu and water was found to be 2.5 times larger than the value of bare Cu surface. This drastic change of thermal resistance with the additional of a single graphene is validated by the surface energy calculations indicating that the mono-layer graphene allows only ∼18% van der Waals energy of underneath Cu to transmit. We introduced an "overall interaction strength" value for the nano-composites based the quantitative contribution of pair interaction potentials of each material with water into the total surface energy in each case. Similar to earlier studies, results revealed that Kapitza length shows exponentially variation as a function of the estimated interaction strength of the nano-composite surfaces. The effect of Cu/graphene coupling on thermal behavior between the nano-composite with water was characterized. The Kapitza length was found to decrease significantly with increased Cu/graphene strength in the case of weak coupling, while this behavior becomes negligible with strong coupling of Cu and graphene.