Physics / Fizik
Permanent URI for this collectionhttps://hdl.handle.net/11147/6
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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: 9Citation - Scopus: 8Chlorinated Phosphorene for Energy Application(Elsevier, 2024) Hassani, Nasim; Yağmurcukardeş, Mehmet; Peeters, Francois M.; Neek-Amal, MehdiThe influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries.Article Citation - WoS: 4Citation - Scopus: 4Photonic Crystal Textiles for Heat Insulation(American Institute of Physics, 2023) Çetin, Zebih; Tunçtürk, Yiğit; Sözüer, Hüseyin SamiIn this work, we have studied transmission properties of a photonic crystal-like structure that can be woven into fabrics. An interesting possibility emerges when considering the potential energy savings through suppression of radiation. It is a well-established fact that every object at a finite temperature inherently emits electromagnetic waves. Within the specific context of the human body, radiation takes on a crucial role as a fundamental mechanism governing heat dissipation. Thus, exploring ways to manage or mitigate this radiation could offer innovative approaches to optimize energy consumption and enhance heat regulation. It is well known that a photonic crystal can block electromagnetic energy with a specific frequency that is falling into a photonic bandgap. By using the numerical method called a finite-difference time domain, we have shown that this property of a periodic structure can be used to make textiles to save energy that is used to heat a human body environment. Numerical calculations have shown that by using the proposed photonic crystal structure, 53 % of electromagnetic energy is reflected. Although we mainly focused on textiles, it is worth highlighting that the same fundamental principle can be extended to diverse fields; for example, this structure can be integrated with construction materials and effectively function as a radiation heat insulator. © 2023 Author(s).Article Citation - WoS: 3Citation - Scopus: 4Terahertz Wavefront Engineering Using a Hard-Coded Metasurface(Springer, 2023) Noori, Aileen; Akyürek, Bora; Demirhan, Yasemin; Özyüzer, Lütfi; Güven, Kaan; Altan, Hakan; Aygün, GülnurDuring the past few years, coding metamaterials (MM) drew significant attention, where the far-field scattering/transmission pattern of the electromagnetic wave (particularly in the THz regime) can be encoded into a single or few-bit digitized phase-response of the metasurface, thereby enabling a full digital control. Single-bit MMs contain two types of unit cells where the phase becomes 0 and 1 (in units of ?), respectively. By arranging these unit cells into a 2D surface pattern, the THz wavefront can be shaped. In this work, a novel hard-coded metasurface was designed, fabricated, and experimentally investigated for multi-beam reflection of incident THz beam. The design employs stripe and checkerboard patterns of bilayer MM unit cells consisting of square gold patches with a polymer spacing layer from a gold backplane. Experimental and simulation results show that the incident wave in the 0.500–0.750 THz range can be reflected with > 95% efficiency in uniform amplitude and 1-bit coded phase. For the checkerboard metasurface pattern, the measured and analytically calculated reflection angle shows good agreement. The metasurface design is suitable for large-scale fabrication and can potentially be used as a template in the development of actively coded metasurfaces. © 2023, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.Article 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: 6Citation - Scopus: 6Nanolitography Based on Electrospun and Etched Nanofibers(Elsevier, 2021) Noori, Aileen; Döğer, Hilal; Demirhan, Yasemin; Özdemir, Mehtap; Özyüzer, Lütfi; Aygün, Gülnur; Sağlam, ÖzgeIn this study, we propose a new type of nanolithography procedure to fabricate orderly patterned metallic nanostructures using the electrohydrodynamic method and the reactive ion etching process. The electrohydrodynamic process parameters were tuned so as to create patterning with precision, and fibers in nanoscale on silver-coated substrates. We also studied reactive ion etching with different durations on the well-patterned samples. The experiments show that applying a voltage of 400 V resulted in straight patterned fibers with a diameter of 208.7 ? 30.3 nm. The statistical analysis on scanning electron microscope (SEM) images showed a significant difference in the diameter of the fibers fabricated at 400 V compared to those at 500 V and 600 V. We also confirm that the etching process has no affect on the fiber diameter. Moreover, electron dispersive X-Ray spectrometer (EDX) results suggest that an etching duration of 7 min is sufficient to remove the silver coating that is not covered with the fibers, and protect the silver nanostructures underneath the fibers. Utilizing a lowcost nanolithography procedure, we obtain the orderly patterned silver nanostructures for possible integration into miniaturized devices.Article Citation - WoS: 17Citation - Scopus: 19Bacterial Surface, Biofilm and Virulence Properties of Listeriamonocytogenes Strains Isolated From Smoked Salmon and Fish Food Contact Surfaces(Elsevier, 2021) Sudağıdan, Mert; Özalp, Veli Cengiz; Öztürk, Orhan; Yurt, Mediha Nur Zafer; Yavuz, Orhan; Taşbaşı, Behiye Busra; Uçak, Samet; Mavili, Zehra Seda; Çoban, AyşenBiofilm formation is one of the defense mechanisms of bacteria against disinfectants and antimicrobials. The aim of this study was to determine biofilm-forming L.monocytogenes from fish processing and salmon surfaces. Biofilm formation at 15, 25, 37, and 40 degrees C from 1 to 6-days period, adhesion to glass, polypropylene and stainless-steel surfaces, bacterial surface charge and hydrophobicity was determined. Adhesion behavior of the strains was evaluated using Surface Plasmon Resonance (SPR) technique. Totally 32 L.monocytogenes strains belonging to serogroups IIa (n:17), IIc(n:14) and IVb(n:1) were detected from 1320 swabs and 16 smoked salmons. Biofilm formation tests revealed that 21 strains form biofilm on microplate by increasing time and temperature. Although all strains strongly formed biofilm on glass surfaces, two strains slightly adhered polypropylene surfaces. High surface roughness of stainless-steel FeCrNi alloy (Ra = 4.15 nm) and CoCrMo alloy (Ra = 10.75 nm) increased biofilm formation of L.monocytogenes on stainless-steel surfaces. Zeta potential results showed that non-biofilm formers were more negatively charged after 6-days and hydrophobicity couldn't give a distinct distribution among biofilm formers and non-formers. SPR analysis method was evaluated to distinguish biofilm formers to adhere SPR gold chip surfaces. PCR results revealed that all strains were positive for hylA, iap, actA, plcA, plcB, fri, flaA, inlA, inlB, inlC, inlJ, and lmo1386 genes. Additionally, all strains were susceptible to penicillin, ampicillin, meropenem, erythromycin and trimethoprim-sulfamethoxazole. Biofilm-forming, virulence properties of L. monocytogenes strains isolated from fish processing surfaces and smoked salmons were evaluated and SPR was used to differentiate biofilm formers as a sensitive technique for biofilm studies.Article Citation - WoS: 2Citation - Scopus: 2In-Situ Thin Film Copper-Copper Thermocompression Bonding for Quantum Cascade Lasers(Springer, 2021) Rouhi, Sina; Özdemir, Mehtap; Ekmekçioğlu, Merve; Yiğen, Serap; Demirhan, Yasemin; Szerling, Anna; Kosiel, Kamil; Kozubal, Maciej; Kruszka, Renata; Prokaryn, Piotr; Ertuğrul, Mehmet; Reno, John L.; Aygün, Gülnur; Özyüzer, LütfiThe choice of metals, bonding conditions and interface purity are critical parameters for the performance of metal-metal bonding quality for quantum cascade lasers (QCLs). Here, we present a novel approach for the thermocompression bonding of Cu-Cu thin films on GaAs-based waveguides without having any oxide phase, contamination or impurities at the interface. We designed a hybrid system in which magnetron sputtering of Ta, thermal evaporation of Cu and Cu-Cu thermocompression bonding processes can be performed sequentially under high vacuum conditions. GaAs/Ta/Cu and Cu/Ta/GaAs structures were thermocompressionally bonded in our in-situ homebuilt bonding system by optimizing the deposition parameters and bonding conditions. The grown thin film and the obtained interfaces were characterized using x-ray diffraction (XRD), scanning electron microscopy (SEM) and energy-dispersive x-ray spectroscopy (EDX) techniques. The optimum Ta and Cu films' thicknesses were found to be about 20 nm and 500 nm, respectively. EDX analysis showed that the Ta thin film interlayer diffused into the Cu structure, providing better adhesivity and rigidity for the bonding. Additionally, no oxidation phases were detected at the interface. The best bonding quality was obtained when heated up to 430 degrees C with an applied pressure of 40 MPa during bonding process.Article Citation - WoS: 32Citation - Scopus: 33Ballistic Thermoelectric Transport Properties of Two-Dimensional Group Iii-Vi Monolayers(American Physical Society, 2021) Çınar, Mustafa Neşet; Özbal Sargın, Gözde; Sevim, Koray; Özdamar, Burak; Kurt, Gizem; Sevinçli, HaldunBallistic transport and thermoelectric properties of group III-VI compounds (XY: X = B, Al, Ga, In, Tl; Y = O, S, Se, Te, Po) are investigated based on first-principles calculations and Landauer formalism. This large family is composed of 25 compounds which stands out with their unique electronic band structures. Mexican hat shaped valence band, which exhibits quartic energy-momentum relation gives rise to a sharp peak in the density of states as well as a steplike electronic transmission spectrum near the valence band edge. The intriguing electronic band structure and transport properties motivate us to explore thermoelectric properties of group III-VI monolayers. We find that, in addition to the stepwise transmission at the band edge, flat bands, valley degeneracy, and band degeneracy are the factors that enhance thermoelectric efficiencies. For heavier compounds, better thermoelectric efficiencies are possible for both n-type and p-type carriers.Article Citation - WoS: 5Citation - Scopus: 6Tuning the Structural, Electronic and Dynamical Properties of Janus M4x3y3 (m = Pd, Ni and Co; X,y = S, Se and Te) Monolayers: a Dft Study(Royal Society of Chemistry, 2021) Eren, İsmail; Akgenç, BernaBased on density functional theory, the structural, electronic and vibrational properties of two-dimensional transition metal chalcogenides M2X3 and their Janus type M4X3Y3, where M = Pd, Co and Ni and X = Se, S and Te, are investigated. Motivated by the successful synthesis of a 2D Pd2Se3 monolayer and the proof of the dynamical stability of Ni2Se3 and Co2Se3 monolayers, in terms of the phonon band dispersions, we have systemically studied the fundamental physical properties of Janus transition metal chalcogenides, such as their structural, phonon and thermodynamic stability and their electronic and mechanical properties. Our results show that Janus structures of M4X3Y3 are energetically favorable and dynamically stable. The ab initio molecular dynamic simulations (AIMD) results clearly prove that they kept their thermal stability at room temperature. We have demonstrated their structural, electronic and vibrational properties and Raman spectra. The electronic band dispersions show that monolayer Co2Se3 shows half-metal properties with a moderate band gap (1.01 eV), Pd2Se3 has a 1.42 eV direct band gap, while Ni2Se3 has a 1.38 eV indirect band gap. Pd4Se3S3, Pd4Se3Te3 and Pd4S3Te3 are indirect band gap semiconductors with band gaps of 1.22 eV, 1.05 eV and 0.61 eV, respectively. Ni4Se3S3, Ni4Se3Te3 and Ni4S3Te3 are indirect band gap semiconductors with band gaps of 1.61 eV, 0.77 eV and 0.49 eV, respectively. While pristine Co2Se3 is shown to have half-metallicity (HM), the HM behaviour of the Janus Co4Se3Te3 and Co4S3Te3 monolayers disappear and Co4Se3S3 remains a HM with a moderate band gap of 0.85 eV. In addition, the Raman spectra of these Janus materials are shown to exhibit totally distinctive features as compared to those of the pristine materials. This work reveals the important material properties of Janus type M4X3Y3 monolayers, where M = Pd, Co and Ni and X = Se, S and Te, which could have wide applications in new functional devices.