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Kilic, Mehmet Emin,Soon, Aloysius American Chemical Society 2018 The Journal of Physical Chemistry Part C Vol.122 No.39
<P>Zirconia-based ceramics have been the most promising oxide electrolyte material with high ionic conductivity for solid oxide fuel cell (SOFC) applications. Even though yttria-stabilized zirconia (YSZ) and scandia-stabilized zirconia (ScSZ) are typically used for the SOFC at high temperatures, their performance is not optimal at operating temperatures with respect to their ionic conductivity and stability. The literature has focused largely on ionic diffusion dynamics in bulk YSZ and ScSZ, whereas their heterogeneously doped alloy and heterolayered superlattices are less investigated. In this work, using molecular dynamics simulations and diffusion dynamics analysis, we examine and consider five main mechanisms that may contribute to the enhancement of the overall ionic conductivity of these doped zirconia, namely, the influence of cation size, concentration, distribution, the crystal orientation and direction, and lastly, the degree of atomic roughness at the interface in the heterolayered structures. Our results support that heterointerface engineering at the atomic scale greatly reduces local lattice distortions (commonly seen in the bulk phases) while inducing an in-plane strain and thus leading to an overall enhancement of the ionic conductivity and stability for SOFC applications.</P> [FIG OMISSION]</BR>
Mehmet Emin Kilic,Sholeh Alaei 한국물리학회 2018 Current Applied Physics Vol.18 No.11
In recent years, one-dimensional (1D) magnetic nanostructures, such as magnetic nanorods and chains of magnetic nanoparticles have received great attentions due to the breadth of applications. Especially, magnetic nanorods has been opened an area of active research and applications in medicine, sensors, optofluidics, magnetic swimming, and microrheology since they possess the unique magnetic and geometric features. This study focuses on the molecular dynamics (MD) simulations of an infinitely long crystal β-Fe2O3 nanorod. To elucidate the structural properties and dynamics behavior of β-Fe2O3 nanorods, MD simulation is a powerful technique. The structural properties such as equation of state and radial distribution function of bulk β-Fe2O3 are performed by lattice dynamics (LD) simulations. In this work, we consider three main mechanisms affecting on deformation characteristics of a β-Fe2O3 nanorod: 1) temperature, 2) the rate of mechanical compression, and 3) the rate of mechanical torsion.
Mehmet Emin Kilic,Sakir Erkoc 한국물리학회 2014 Current Applied Physics Vol.14 No.1
Structural properties of various type and position defected zinc oxide nanoribbons with armchair and zigzag edges have been investigated via classical molecular dynamics simulations. An atomistic potential energy function has been used to represent the interactions among the atoms. A uniaxial strain has been applied to the generated ZnO nanostructures at two different temperatures of 1 K and 300 K. It has been found that ZnO nanoribbons under strain application exhibit a structural change depending on the temperature; the position and type of the defect; and the edge geometries of the nanoribbons.
Ahmet Kilic,Mahmut Ulusoy,Emine Aytar,Mustafa Durgun 한국공업화학회 2015 Journal of Industrial and Engineering Chemistry Vol.24 No.-
The synthesis and characterization of the mono- and multinuclear cobaloxime and organocobaloxime complexes bearing bidentate dimethyl glyoxime ligands are presented. All mono- and multinuclear cobaloxime and organocobaloxime complexes are used as catalysts for the cycloaddition of CO2 to various epoxides, especially epichlorohydrin, in the presence of 4-dimethylamino pyridine (DMAP) as a cocatalyst. In the catalytic applications, DMAP was a more active base with higher yield compared to other Lewis bases. Complexes (1) and (3), which have two dimethyl glyoxime per cobalt center (mononuclear complexes), are better catalytic systems than the corresponding multinuclear cobaloxime and organocobaloxime complexes (2–5) and (7–10) with two dimethyl glyoxime per cobalt center and one linked ligands per copper center. In addition, the organocobaloxime complex (6) showed the highest activity for the cycloaddition of CO2 with epichlorohydrin in the presence of 4-dimethylamino pyridine (DMAP) as cocatalyst. The used as catalysts mono- and multinuclear cobaloxime and organocobaloxime complexes were characterized by 1H and 13C NMR spectra, FT-IR spectra, UV–vis spectra, LC-MS spectra, molar conductivity measurements, melting point measurements and magnetic susceptibility measurements.
Hasbek, Zekiye,Turgut, Bulent,Kilicli, Fatih,Altuntas, Emine Elif,Yucel, Birsen Asian Pacific Journal of Cancer Prevention 2014 Asian Pacific journal of cancer prevention Vol.15 No.6
Background: Serum thyroglobulin detection plays an essential role during the follow-up of thyroid cancer patients treated with total/near total thyroidectomy and radioiodine ablation. The aim of this retrospective study was to evaluate the relationship between stimulated serum thyroglobulin (Tg) level at the time of high dose $^{131}I$ ablation and risk of recurrence, using a three-level classification in patients with differentiated thyroid cancer (DTC) according to the ATA guidelines. Also we investigated the relationship between postoperative stimulated Tg at the time of ablation and DxWBS results at 8-10 months thereafter. Materials and Methods: Patients with radioiodine accumulation were regarded as scan positive (scan+). If there was no relevant pathological radioiodine accumulation or minimal local accumulation in the thyroid bed region, this were regarded as scan negative (scan-) at the time of DxWBS. We classified patients in 3 groups as low, intermediate and high risk group for assessment of risk of recurrence according to the revised ATA guidelines. Also, we divided patients into 3 groups based on the stimulated serum Tg levels at the time of $^{131}I$ ablation therapy. Groups 1-3 consisted of patients who had Tg levels of ${\leq}2ng/ml$, 2-10 ng/ml, and ${\geq}10ng/ml$, respectively. Results: A total of 221 consecutive patients were included. In the high risk group according to the ATA guideline, while 45.5% of demonstrated Scan(+) Tg(+), 27.3% of patients demonstrated Scan(-) Tg(-); in the intermediate group, the figures were 2.3% and 90.0% while in the low risk group, they were 0.6% and 96.4%. In 9 of 11 patients with metastases (81.8%), stimulated serum Tg level at the time of radioiodine ablation therapy was over 10, however in 1 patient (9.1%) it was <2ng/mL and in one patient it was 2-10ng/mL (p=0.005). Aggressive subtypes of DTC were found in 8 of 221 patients and serum Tg levels were ${\leq}2ng/ml$ in 4 of these 8. Conclusions: We conclude that TSH-stimulated serum thyroglobulin level at the time of ablation may not determine risk of recurrence. Therefore, DxWBS should be performed at 8-12 months after ablation therapy.
Anisotropic vacancy-mediated phonon mode softening in Sm and Gd doped ceria
Jung, Dong-Hyuk,Lee, Ji-Hwan,Kilic, Mehmet Emin,Soon, Aloysius The Royal Society of Chemistry 2018 Physical chemistry chemical physics Vol.20 No.15
<P>Ceria doped with Sm and Gd (SDC and GDC) has been suggested as a promising candidate for the electrolyte used in solid oxide fuel cells (SOFCs), since it has relatively high oxygen ion conductivity at intermediate temperature. There have been many previous experimental and computational studies to investigate the properties, structure, and effect of vacancies, <I>etc.</I> for SDC and GDC. However, in these previous studies, it is commonly assumed that the interaction between oxygen vacancies is negligible and many focus only on the mono-vacancy system. In addition, the possibility of anisotropic vibrational motion of the oxygen ions around vacancies is often neglected. In this paper, using both first-principle density-functional theory and classical molecular dynamics calculations, we investigate the structural and vibrational properties of the optimized SDC and GDC structures, such as bonding analysis, phonon density-of-state and mean-square-displacement of the oxygen ions. Also, we report the direction-dependent vibrations at the specific frequency of the oxygen ions near the vacancies, activation energies, and diffusion coefficients of SDC and GDC which can extend our understanding of diffusion dynamics in doped ceria-based electrolytes for SOFC applications.</P>