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: 11Citation - Scopus: 13Proteolysis of Micellar Β-Casein by Trypsin: Secondary Structure Characterization and Kinetic Modeling at Different Enzyme Concentrations(MDPI, 2023) Vorob’ev, Mikhail M.; Açıkgöz, Burçin Dersu; Güler, Günnur; Golovanov, Andrey V.; Sinitsyna, Olga V.Tryptic proteolysis of protein micelles was studied using β-casein (β-CN) as an example. Hydrolysis of specific peptide bonds in β-CN leads to the degradation and rearrangement of the original micelles and the formation of new nanoparticles from their fragments. Samples of these nanoparticles dried on a mica surface were characterized by atomic force microscopy (AFM) when the proteolytic reaction had been stopped by tryptic inhibitor or by heating. The changes in the content of β-sheets, α-helices, and hydrolysis products during proteolysis were estimated by using Fourier-transform infrared (FTIR) spectroscopy. In the current study, a simple kinetic model with three successive stages is proposed to predict the rearrangement of nanoparticles and the formation of proteolysis products, as well as changes in the secondary structure during proteolysis at various enzyme concentrations. The model determines for which steps the rate constants are proportional to the enzyme concentration, and in which intermediate nano-components the protein secondary structure is retained and in which it is reduced. The model predictions were in agreement with the FTIR results for tryptic hydrolysis of β-CN at different concentrations of the enzyme.Article Citation - WoS: 3Citation - Scopus: 3Stable Single Layer Structures of Aluminum Oxide: Vibrational and Electronic Characterization of Magnetic Phases(Elsevier, 2022) Özyurt, A. Kutay; Molavali, Deniz; Şahin, HasanThe structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal that aluminum oxide forms a distorted octahedral structure (1T′-AlO2) in its single layer limit. It is also shown that surfaces of 1T′-AlO2 display magnetic behavior originating from the O atoms. While the ferromagnetic (FM) state is the most favorable magnetic order for 1T′-AlO2, transformation to a dynamically stable antiferromagnetic (AFM) state upon a slight distortion in the crystal structure is also possible. It is also shown that Raman activities (350–400 cm−1) obtained from the vibrational spectrum can be utilized to distinguish the possible magnetic phases of the crystal structure. Electronically, both FM and the AFM phases are semiconductors with an indirect band gap and they can form a type-III vdW heterojunction with graphene-like ultra-thin materials. Moreover, it is predicted that presence of oxygen defects that inevitably occur during synthesis and production do not alter the magnetic state, even at high vacancy density. Apparently, ultra-thin 1T′-AlO2 with its stable crystal structure, semiconducting nature and robust magnetic state is a quite promising material for nanoscale device applications.Article Citation - WoS: 4Citation - Scopus: 4Development of Single-Use Thin Film Electrodes Based on Zn2sno4 on In2o3:sno2 Substrates With Their Biosensing Applications(Elsevier, 2022) Yurttaş, Betül; Maral, Meltem; Erdem, Arzu; Özyüzer, LütfiDopamine (DA) has a significant impact on the emergence and treatment of certain diseases (e.g., Alzheimer's and Parkinson's diseases). Therefore, monitoring of DA is important, and using biosensors is a favorable option instead of time-consuming and expensive conventional methods. In biosensor manufacturing, thin films have become a rapidly emerging field. In this study, a non-enzymatic electrochemical biosensor based on thin film electrodes is developed for monitoring DA levels. The thin film electrodes (ZTO/ITO) are developed by deposition of Zn2SnO4 (ZTO) on In2O3:SnO2 (ITO) substrates by magnetron sputtering. 3-aminopropyltriethoxysilane (APTES) is used to modify the surface of these electrodes. Physical, optical, and structural properties of the electrodes are determined by applying surface profilometry, UV–VIS–NIR spectrophotometry, X-ray diffraction (XRD), and scanning electron microscopy (SEM) measurements. According to these measurements, it has been observed that the ZTO/ITO combination has a higher optical transmission value than the bare ITO, depending on the deposition time and the oxygen concentration used during ZTO deposition. In addition, the ITO thin film has a crystalline structure, while the ZTO thin film has an amorphous structure and both thin films have a good surface morphology. As electrochemical analysis, cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and differential pulse voltammetry (DPV) measurements are performed. As a result of CV and EIS measurements, a remarkable change (63.54%) was observed after applying APTES modification onto the surface of ZTO/ITO electrode, and the ones obtained by DPV showed successful detection of DA by APTES modified ZTO/ITO. In addition, the experiments in the presence of interferences such as ascorbic acid (AA), uric acid (UA), bovine serum albumin (BSA), and fish sperm double-stranded DNA (fsDNA) show that the electrodes can be successfully applied for voltammetric determination of DA. The detection limit of DA was estimated to be 0.013 µM in the range of DA between 0.1 and 1 µM, and sensitivity was calculated and found to be 11.057 μA μg−1 mL cm−2, which means ZTO/ITO electrodes have a good sensitivity.Article Citation - WoS: 11Citation - Scopus: 10Intercalation Leads To Inverse Layer Dependence of Friction on Chemically Doped Mos2(IOP Publishing, 2023) Açıkgöz, Oğulcan; Guerrero, Enrique; Yanılmaz, Alper; Dağdeviren, Ömür E.; Çelebi, Cem; Strubbe, David A.; Baykara, Mehmet Z.We present results of atomic-force-microscopy-based friction measurements on Re-doped molybdenum disulfide (MoS2). In stark contrast to the widespread observation of decreasing friction with increasing number of layers on two-dimensional (2D) materials, friction on Re-doped MoS2 exhibits an anomalous, i.e. inverse, dependence on the number of layers. Raman spectroscopy measurements combined with ab initio calculations reveal signatures of Re intercalation. Calculations suggest an increase in out-of-plane stiffness that inversely correlates with the number of layers as the physical mechanism behind this remarkable observation, revealing a distinctive regime of puckering for 2D materials.Article Citation - WoS: 4Citation - Scopus: 4Indirect Exchange Interaction in Two-Dimensional Materials With Quartic Dispersion(American Physical Society, 2022) Canbolat, Ahmet Utku; Sevinçli, Haldun; Çakır, ÖzgürWe investigate the indirect magnetic exchange interaction between two magnetic moments in a two-dimensional semiconductor with quartic dispersion, featuring a singularity at the band edge. We obtain the Green's functions analytically to calculate the magnetic exchange interaction at zero temperature. We show that the singularity in the density of states (DOS) for quartic dispersion gives rise to an enhancement in the amplitude of the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction as the Fermi energy is swept toward the band edge. Furthermore, a region of finite exchange interaction arises, with a range increasing as the Fermi energy approaches the band edge. The results lay the possibility of an electrical/chemical control over the exchange interactions.