Sürdürülebilir Kalkınma Amaçları

• 2

• MakaleYalnız künye2026Scopus SJRQ2/r/bayburt/12800
  Sorting chiral active Brownian particles with radially modulated optical fields

  Yücel, Harun

  This study presents a numerical investigation of sorting chiral active Brownian particles using radially modulated optical fields. How these factors affect particle trajectories and spatial distributions is examined by systematically varying particle parameters such as self-propulsion speed, angular velocity, and optical fringe modulation. It is found that the average orbit radius of the particle trajectory strongly depends on the ratio of the self-propulsion speed to the average velocity induced by the moving fringe pattern. In particular, the average orbit radius converges to the theoretical orbit radius defined by the ratio of the self-propulsion speed to the angular velocity in the regime where the self-propulsion speed is greater than the fringe-induced velocity. In mixtures of particles with differing chirality, the dynamic response to circular fringe patterns enables effective classification based on motility. These findings suggest that structured light fields can be used to manipulate and selectively sort chiral active particles, which have potential applications in optical micromanipulation and active matter research.

  İncele
• MakaleAçık Erişim2026Scopus SJRQ3/r/bayburt/11107
  DFT-based structural and energetic characterisation of nitrogen-rich tetrazine/triazine derivatives with Kamlet-Jacobs performance predictions

  Ekincioğlu, Yavuz; Kepceoğlu, Abdullah; Çakir, Zehra; Şentürk, Şükrü

  Nitrogen-rich heterocycles are attractive candidates for next-generation energetic materials because they can deliver high heats of formation while producing relatively benign, N2-rich decomposition products. In this work, three nitrogen-rich frameworks 3,6-bis(tetrazol-5-yl)−1,2,4,5-tetrazine (H2BTTz), 2,4,6-tris(tetrazol-5-yl)−1,3,5-triazine (H3TTT), and 2,3,5,6-tetra(tetrazol-5-yl)pyrazine (H4TTP) were investigated using a combined conformational sampling and density functional theory (DFT) approach. Initial conformational searches were carried out with the MMFF method, and the lowest-energy structures were optimised at the DFT/B3LYP/6-311++G(d,p) level a widely used compromise between accuracy and computational cost for nitrogen-rich energetic molecules. Electronic structure analyses included frontier molecular orbitals, Mulliken and natural population charges, and molecular electrostatic potential maps. Energetic performance was evaluated through heats of formation, detonation velocity and pressure, and impact sensitivity estimates. Topological descriptors such as ELF, LOL, and NCI were analyzed using Multiwfn program. The calculated HOMO–LUMO gaps (3.54-4.90 eV) indicate electronically stable molecular frameworks. Gas-phase formation enthalpies were converted to condensed-phase values using a sublimation correction, and detonation properties were estimated via the Kamlet–Jacobs equations. The predicted performance follows the order H4TTP > H2BTTz > H3TTT. Although their detonation performance is lower than that of FOX-7 and CL-20, these nitrogen-rich systems remain promising candidates for reduced-sensitivity energetic materials and merit further experimental investigation.

  AtıfScopus1·WoS1·OpenAlex1

  İncele
• MakaleAçık Erişim2025Scopus SJRQ1/r/bayburt/11532
  Anticancer (cytotoxic, anticlonogenic, antimetastatic, immunomodulatory actions) properties of 3,5-dibromosalicylaldehyde against glioblastoma cells and DFT analyses (FT-IR, Raman, NMR, UV) as well as a molecular docking study

  Karakaş Sarıkaya, Ebru; Pehlivanoğlu, Suray; Türkmen, Merve Özcan; Ekincioğlu, Yavuz; Kostak, Feyza; Çelik, Sultan; Dereli, Ömer

  Background Information: The primary objectives of this study were to characterize 3,5-dibromosalicylaldehyde (3,5-DBSA) and, investigate its antiproliferative, antimetastatic, cytotoxic, and immunoregulatory properties. NMR, Raman, UV, and FT-IR spectroscopies were used to characterize 3,5-DBSA. Potential conformations of 3,5-DBSA were evaluated using Spartan's MMFF method. Geometry optimization calculations using Gaussian software calculated conformation energy values. Results: Subsequently, Raman, FT-IR, UV (ethanol) and NMR (DMSO) parameters were calculated. The experimental spectrum was compared to theoretical spectroscopic data. The present investigation investigated 3,5-DBSA's anticancer properties; therefore, docking was done once the stable structure had been identified. Conclusion: Identifying stable structure is crucial to molecular docking studies. In order to identify the mechanism by which 3,5-DBSA binds to PI3K as a therapeutic target, molecular docking was utilized. This work is the first to show that 3,5-DBSA is cytotoxic, anticlonogenic, antimetastatic, and immunomodulatory in glioblastoma cell line U87MG compared to healthy fibroblast L929 cells. Cytotoxicity and anti-clonogenicity studies investigated 3,5-DBSA's antiproliferative activities, whereas wound healing assays assessed cell migration. The immunomodulatory effects of 3,5-DBSA in glioblastoma were assessed by measuring Netrin-1 and IL-6 protein levels. According to our findings, 3,5-DBSA may treat glioblastoma. Significance: This work analyzes 3,5-DBSA's conformational search, characterization, molecular docking, and structural and anticancer properties.

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  İncele
• MakaleAçık Erişim2025Scopus SJRQ2/r/bayburt/11525
  Determining errors in force measurements for colloids close to contact

  Yücel, Harun

  Due to diffraction patterns in light microscopy, the overlapping of colloid images introduces minor errors in determining particle positions, which affecting the accuracy of observing interactions between colloids near contact. This study quantitatively investigates the errors arising from the overlapping effect in force measurements between two closely positioned colloids using digital video microscopy (DVM). For this aim, computer simulations were conducted to obtain the positions of two optically trapped colloids interacting based on a force model and particle images were generated as a time series using experimental particle intensity profiles for two different particle sizes. These generated images were analyzed using tracking algorithms from the literature and the interaction forces were extracted and compared with theoretical force values. The results demonstrated that diffraction patterns significantly influence the accuracy of particle position detection and interaction force calculations. Large diffraction patterns and intensity fluctuations in an image introduce significant errors. However, these errors can become significantly smaller in the presence of large forces and may therefore be considered negligible.

  İncele
• MakaleAçık Erişim2025Scopus SJRQ2/r/bayburt/11311
  The structural, optical, topographical, and H2 sensing characteristics of a Zn-doped Fe2O3 thin layer deposited via DC & RF magnetron co-sputtering method

  Merhan Muğlu, Günay; Şenay, Volkan; Saritaş, Sevda; Abdolahpour Salari, Maryam; Kundakçi, Mutlu

  In this study, a Zn-doped iron oxide layer was deposited onto a microscope slide using the magnetron co-sputtering technique with direct current (DC) and radio frequency (RF) sources. We comprehensively characterized the resulting Zn-doped Fe2O3 thin layer, employing techniques such as XRD, Raman spectroscopy, UV–VIS spectrophotometry, SEM, EDX, & AFM. XRD examination showed the nanocrystalline structure in the thin layer under investigation. Based on recorded absorption data, the band gap energy value calculation resulted in a value of 2.23 eV for the thin film. Raman spectroscopy identified peaks possessing Raman shifts from 100 to 1400 cm−1. SEM investigation illustrated a consistently uniform thin film surface characteristic throughout the substrate. Additionally, the AFM study disclosed a small RMS roughness value, indicative of an unrough surface for the Zn: Fe2O3 thin layer. The Fe2O3 thin film doped with Zn employing a 30 W DC voltage demonstrated effective hydrogen sensing capability at 300 °C, achieving notable response and recovery time. This work presents a novel application of Zn-doped Fe2O3 thin films as highly sensitive and stable hydrogen sensors, tailored for high-temperature environments. The unique combination of nanocrystalline structure and Zn doping optimizes the material’s electronic properties, enhancing its responsiveness to hydrogen gas. This approach offers a scalable, cost-effective pathway for developing advanced sensor technologies suited to environmental monitoring, industrial safety, and hazardous gas detection, making it a valuable addition to the field of gas-sensing materials.

  AtıfScopus19·WoS19·OpenAlex11

  İncele
• MakaleYalnız künye2025Scopus SJRQ1/r/bayburt/11251
  Evaluation of the optical, structural, and morphological characteristics of a Sn-doped α-Fe2O3 thin film fabricated using RF and DC magnetron Co-sputtering technique

  Salari, Maryam Abdolahpour; Şenay, Volkan; Muğlu, Günay Merhan; Sarıtaş, Sevda; Kundakçı, Mutlu

  In this research, a Sn-doped hematite (α-Fe2O3) thin film on a glass substrate was synthesized using DC and RF magnetron sputtering techniques, and the physical features of the film were analyzed in detail. This study, conducted to investigate the effects of Sn doping on the hematite structure, evaluated the optical and morphological attributes of the thin film using advanced characterization techniques such as UV–VIS spectroscopy, Raman spectroscopy, XRD, SEM, EDS, and AFM. The optical band gap was determined from absorption measurement and calculated to be 2.12 eV. Raman spectroscopy results revealed various characteristic peaks between 100 cm−1 and 1500 cm−1. A strong (214) diffraction peak confirms the enhanced hematite phase formation in the thin film. The crystallite size of the Sn-doped thin film, calculated via Scherrer's formula, is 20 nm. SEM images showed that the thin film exhibited a smooth and homogeneous surface morphology on the glass substrate. According to the EDS results, the atomic doping ratio of Sn in Fe2O3 is 2.84 %. Additionally, AFM analysis confirmed that the Sn-doped α-Fe2O3 thin film had a smooth surface, as indicated by a low RMS (Root Mean Square) roughness value of 8.11 nm. These properties suggest that the thin film could be suitable for optoelectronic applications. The study emphasizes the potential of Sn-doped α-Fe2O3 thin films, particularly for optoelectronic and photocatalytic devices, and underscores the need for further investigation of these materials. Furthermore, it was concluded that these materials should be considered in a broader context for their potential use in various technological applications.

  AtıfScopus23·WoS22·OpenAlex25

  İncele
• MakaleAçık Erişim2024Scopus SJRQ2/r/bayburt/13072
  Optical, structural, morphological, and gas sensing properties of Mg-doped α-Fe2O3 thin films deposited by RF and DC magnetron Co-sputtering technique

  Sarıtaş, Sevda; Merhan Muğlu, Günay; Turgut, Erdal; Kundakçı, Mutlu; Yıldırım, Muhammet; Şenay, Volkan

  In this research, Mg-doped hematite (α-Fe2O3) thin films with different Mg-doping concentrations were synthesized on glass substrates using the direct current (DC) and radio frequency (RF) magnetron co-sputtering technique, and the changes of some physical properties due to the concentration of the dopant were investigated. The optical, structural, morphological, and elemental properties of the obtained Mg-doped α-Fe2O3 thin films were determined by X-ray diffraction (XRD) analysis, UV–Vis spectroscopy, Raman spectroscopy, scanning electron microscopy (SEM), dispersive X-ray spectroscopy and atomic force microscopy (AFM). XRD analysis revealed that the investigated thin films have a rhombohedral crystal structure. The deposition of films at different DC sputtering voltages caused significant variations in stoichiometry and nanostructure. The thin films' band gap energy values were estimated based on absorption measurements, and results ranged from 2.15 eV to 2.69 eV. Raman peaks were observed between 218 cm−1 and 1305 cm−1. The thin films exhibit uniform surface morphology throughout the substrate according to the SEM images. The low RMS roughness values obtained from AFM images showed that the surfaces of Mg:Fe2O3 thin films are smooth. The Mg-doped α-Fe2O3 thin film doped by 150 W DC voltage exhibited a good gas-sensing response at 300 °C. A remarkably quick response/recovery time was achieved.

  AtıfScopus19·WoS13·OpenAlex20

  İncele
• MakaleYayıncıda açık erişim2024Scopus SJRQ2/r/bayburt/11840
  Nonlinear optical properties of KnCl (n = 2-7) superalkali clusters

  Şentürk, Şükrü; Fardad, Fraidoon; Ekincioğlu, Yavuz

  The lowest energy structures along with the low lying isomer, stabilities, electronic properties, optical properties and nonlinear optical responses of KnCl (n = 2-7) clusters were studied within the density functional theory. The second order energy difference, dissociation energy and GH-L (HOMO-LUMO gap) point out that KnCl (n = 3, 5, 7) clusters are more stable. The calculated adiabatic ionization energies (AIE) for the KnCl (n = 2-6) clusters are in agreement with the measured ionization energies. The optical properties, namely optical electronegativity and refractive index, depends on the GH-L energy values. The K atom capped planar rhombus geometry of the K4Cl causes the noticeable vibrational frequency shift compared to the rest of IR spectra of the clusters. The first static hyperpolarizability (β o) values are in the range of 2.33 × 103-2.87 × 104 au and the second static hyperpolarizability varies between 5.74 × 106 au and 38.9 × 106 au for the cluster. The nonlinear optical response is due to the superalkali nature of KnCl (n = 2-7) clusters. From computed β vec values, the hyperpolarizability has projection on the dipole moment vector for the superalkalis except the K2Cl and K5Cl. The absorption spectra point out that KnCl (n = 6-7) clusters can be suitable as a NLO material since they have transparency in the deep UV region (λ< 300 nm).

  AtıfScopus2·WoS2·OpenAlex3

  İncele
• MakaleAçık Erişim2024Scopus SJRQ1/r/bayburt/11697
  Analysis of optical, structural, and morphological properties of a Ti-doped α-Fe2O3 thin film produced through RF and DC magnetron Co-sputtering

  Abdolahpour Salari, Maryam; Merhan Muğlu, Günay; Şenay, Volkan; Sarıtaş, Sevda; Kundakçı, Mutlu

  In this study, a Titanium (Ti) doped α-Fe2O3 (hematite) thin layer was synthesized onto a glass substrate, employing the simultaneous DC and RF magnetron sputtering method. The investigation focused on examining specific physical properties of the film. The optical, structural, morphological, and elemental features of the resulting Ti-doped α-Fe2O3 thin film were characterized using different characterization techniques. The XRD studies indicated a rhombohedral crystal structure in the studied thin film. The calculation of the Eg value for the thin film, based on absorption measurements, resulted in a value of 2.19 eV. Raman peaks were identified within the range of 218 cm−1 to 1300 cm−1. According to SEM images, the thin film exhibited a uniform surface morphology across the substrate. AFM images revealed a low root mean square (RMS) roughness value, indicating a smooth Ti:Fe2O3 thin film surface.

  AtıfScopus24·WoS25·OpenAlex29

  İncele
• MakaleAçık Erişim2024Scopus SJRQ3/r/bayburt/11665
  Nonlinear optical response of LinClK (n = 1–6) superalkali clusters

  Şentürk, Şükrü; Ekincioğlu, Yavuz; Doğan, Ümit

  The geometrical structures, stabilities, electronic properties and nonlinear optical response of the halogen doped bimetallic LinClK (n = 1–6) clusters were studied within the density functional theory. Based on the dissociation energy, second order energy difference and GH-L (HOMO-LUMO gap), the LinClK (n = 2, 4, 6) clusters are more stable. According to their ionization energies, the clusters can be classified as a superalkali. From the NBO analysis, the clusters are excess electron systems. The obtained first static hyperpolarizability (o) values are in the range of 1.56 × 104 − 4.33 × 104 au while the second static hyperpolarizability vary within 2.47 × 106 au to 13.9 × 106 au for the LinClK (n = 1–6) superalkalis that are slightly higher than the nonlinear optical response of halogen doped monometallic clusters. More importantly, the Li5ClK is transparent in the deep UV region ( < 300 nm) among the superalkalis indicating that the Li5ClK superalkali can be a candidate structure as new member of NLO materials.

  AtıfScopus1·WoS1·OpenAlex1

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