Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

Permanent URI for this collectionhttps://hdl.handle.net/11147/7148

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Subject: search.filters.subject.Molecular dynamics simulationsWoS Q: search.filters.wosQuartile.Q3

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  • Article
    Citation - WoS: 1
    Citation - Scopus: 2
    Reactive Wetting of Metallic/Ceramic (al/Α-al2 O3 ) Systems: a Parallel Molecular Dynamics Simulation Study
    (TÜBİTAK - Türkiye Bilimsel ve Teknolojik Araştırma Kurumu, 2020) Aral, Gürcan
    The 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: 11
    Citation - Scopus: 12
    Characterization of the Self-Assembly and Size Dependent Structural Properties of Dietary Mixed Micelles by Molecular Dynamics Simulations
    (Elsevier Ltd., 2019) Tuncer, Esra; Bayramoğlu, Beste
    The 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.