Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7148
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Article A Quantitative Description of Barite Thermodynamics, Nucleation and Growth for Reactive Transport Modelling(Elsevier, 2024) Dideriksen,K.; Zhen-Wu,B.Y.; Dobberschütz,S.; Rodríguez-Blanco,J.D.; Raahauge,P.J.; Ataman, Evren; Stipp,S.L.S.The regression of available thermodynamic data in the BaSO4–NaCl–H2O system yielded Pitzer ion interaction parameters that accurately describe the activities of aqueous species and mineral solubilities in this system. This thermodynamics description is compared with published Pitzer parameter sets, and combined with a model for the kinetics of barite nucleation and growth, based on classical nucleation theory. Both the thermodynamic and nucleation/growth models have been incorporated into the PHREEQC computer code to facilitate calculation of the extent and consequences of barite formation in natural and engineered systems. Results of geochemical modelling calculations agree adequately with the amount of barite scale thicknesses derived from calliper measurements from an oil well if the effective surface free energy of barite nuclei is assumed to be ∼50 mJ m−2. Better results, however, are achieved using a temperature dependent effective surface free energy. In contrast, calculations performed by ignoring the effects of barite nucleation lead to a substantial overestimation of the amount of scale formed in our modelled systems. The success of our mineral nucleation and growth model to describe scaling in our modelled system suggests this description of precipitation rates can be applied to many other mineral-aqueous fluid systems, in particular where supersaturation is slight and the solids forming have substantial surface free energy. © 2024 Elsevier LtdArticle Citation - WoS: 4Citation - Scopus: 4Effect of Oxidation on Mechanical Properties of Copper Nanowire: a Reaxff (reactive Force Field) Molecular Dynamics Study(Aip Publishing, 2023) Aral, Gürcan; Islam, Md MahbubulNanostructures with high surface area to volume ratio, such as oxidized and coated Cu nanowires (NWs), exhibit unique mechanical properties due to their size and surface effects. Understanding the complex oxidation process of Cu NWs at nanoscale and quantifying its resulting effects on mechanical behavior and properties are significantly essential for effective usage of Cu NW devices in a wide range of applications in nanoelectronics. Here, we perform molecular dynamics simulations using ReaxFF (reactive force field) to investigate the oxidation process and mechanisms of [001]-oriented cylindrical Cu NWs and its contribution on the mechanical deformation behavior and material properties as a function of NW sizes. The relatively thin oxide CuxOy layer is formed on the surface of Cu NWs in an O-2 environment, creating a core/shell (Cu/CuxOy) NW structure that played a key role in governing the overall tensile mechanical deformation behavior and properties of Cu NW. The formation of oxide layer effects, including the resulting interface and defects, leads to a reduction in the initial dislocation nucleation barrier, which facilitates the onset of plasticity and stress relaxation, ultimately resulting in a negative impact on the tensile strength, Young's modulus, yield stress and strain, and flow stress when compared to pristine counterparts. It is worth noting that the tensile mechanical response and properties of the Cu NWs are highly dependent on the pre-existing oxide shell layer associated with the size of NW, determining the overall mechanical performance and properties of Cu NWs.Article Citation - WoS: 7Citation - Scopus: 7Weighted Bloch, Lipschitz, Zygmund, Bers, and Growth Spaces of the Ball: Bergman Projections and Characterizations(Elsevier Ltd., 2011) Kaptanoğlu, Hakkı Turgay; Tülü, SerdarWe determine precise conditions for the boundedness of Bergman projections from Lebesgue classes onto the spaces in the title, which are members of the same one-parameter family of spaces. The projections provide integral representations for the functions in the spaces. We obtain many properties of the spaces as straightforward corollaries of the projections, integral representations, and isometries among the spaces. We solve the Gleason problem and an extremal problem for pointevaluations in each space. We establish maximality of these spaces among those that exhibit Mobius-type invariances and possess decent functionals. We find new Hermitiannon-Kahlerian metrics that characterize half of these spaces by Lipschitz-type inequalities.