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Article Citation - WoS: 58Two-Dimensional Fluorinated Boron Sheets: Mechanical, Electronic, and Thermal Properties(Amer Chemical Soc, 2018) Pekoz, Rengin; Konuk, Mine; Kilic, M. Emin; Durgun, EnginThe synthesis of atomically thin boron sheets on a silver substrate opened a new area in the field of two-dimensional systems. Similar to hydrogenated and halogenated graphene, the uniform coating of borophene with fluorine atoms can lead to new derivatives of borophene with novel properties. In this respect, we explore the possible structures of fluorinated borophene for varying levels of coverage (BnF) by using first-principles methods. Following the structural optimizations, phonon spectrum analysis and ab initio molecular dynamics simulations are performed to reveal the stability of the obtained structures. Our results indicate that while fully fluorinated borophene (BF) cannot be obtained, stable configurations with lower coverage levels (B4F and B2F) can be attained. Unveiling the stable structures, we explore the mechanical, electronic, and thermal properties of (BnF). Fluorination significantly alters the mechanical properties of the system, and remarkable results, including direction-dependent variation of Young's modulus and a switch from a negative to positive Poisson's ratio, are obtained. However, the metallic character is preserved for low coverage levels, and metal to semiconductor transition is obtained for B2F. The heat capacity at a low temperature increases with an increasing F atom amount but converges to the same limiting value at high temperatures. The enhanced stability and unique properties of fluorinated borophene make it a promising material for various high-technology applications in reduced dimensions.Article Citation - Scopus: 2Comparison of the Effectiveness of Kinesiology Taping and Rigid Taping on Ankle Kinematics During Drop Landing in Individuals With Lateral Ankle Injury(American Podiatric Medical Association, 2022) Korkusuz,S.; Kilic,R.T.; Aritan,S.; Ozgoren,N.; Sozay,S.; Kibar,S.; Yosmaoglu,H.B.Background: Lateral ankle sprain is an injury that often occurs during sports or daily life activ-ities. Athletic tape and kinesiology tape applications are among the external support treatment options especially for athletes to support the ankle and protect it from recurrent sprains. We sought to compare the kinematic stabilization effects of different ankle taping applications on the ankle joint during drop landing in individuals with a history of unilateral lateral ankle injury. Methods: In this randomized controlled study, 30 volunteers with unilateral ankle injury were evaluated. The participants were asked to land on one leg on the involved side and the contralateral side from a 30-cm-high platform. The same practice was repeated after apply-ing kinesiology tape and rigid tape to the injured foot. Kinematic analysis of the foot and ankle was performed by recording three-dimensional spatial position information at a speed of 240 frames per second using infrared cameras. Results: The highest inversion angles of the involved foot at initial contact and 150 msec after initial contact were higher than those of the uninvolved side (P = .03 and P = .04, respec-tively). There was no significant difference in ankle kinematic values in the involved foot among kinesiology taping, athletic taping, and no taping applications (P = .74). Conclusions: People with lateral ankle sprains show reduced inversion during landing. There were no significant differences among kinesiology taping, athletic taping, and no taping on the injured foot in terms of ankle kinematics. Care should be taken when using taping materials as protective measures for sports activities. © 2022, American Podiatric Medical Association. All rights reserved.Article Citation - WoS: 19Citation - Scopus: 18Deviations From Born-Oppenheimer Theory in Structural Chemistry: Jahn-Teller, Pseudo Jahn-Teller, and Hidden Pseudo Jahn-Teller Effects in C3h3< and C3h3<(Amer Chemical Soc, 2013) Kayi, H.; Garcia-Fernandez, P.; Bersuker, I. B.; Boggs, J. E.The electronic structure and vibronic coupling in two similar molecular systems, radical C3H3 and anion C3H3-, in ground and excited states, are investigated in detail to show how their equilibrium structures, in deviation from the Born-Oppenheimer approximation, originate from the vibronic mixing of at least two electronic states, producing the Jahn-Teller UT), pseudo JT (PJT), and hidden PJT effects. Starting with the high-symmetry geometry D3h of C3H3, we evaluated its 2-fold degenerate ground electronic state 2E" and two lowest excited states 2A,' and 2E' and found that all of them contribute to the distortion of the ground state via the JT vibronic coupling problem E" e' and two PJT problems (E" + A(1)') circle star e" and (E" + E') circle times (a2" + e"); all the three active normal modes e'(1335 e"(1030 cm(-1)), and a2"(778 cm(-1)) are imaginary, meaning that all the three vibronic couplings are sufficiently strong to cause instability, albeit in different directions. The first of them, the ground state JT effect, enhances one of the C-C bonds (toward an ethylenic form with C-2v symmetry), while the two PJT effects produce, respectively, cis (a(2)" toward C-3v symmetry) and trans (e") puckering of the hydrogen atoms. As a result, C3H3 has two coexisting equilibrium configurations with different geometry. In the C3H3- anion, the ground electronic state in DA symmetry is an orbitally nondegenerate spin triplet (3)A(2)' with a group of close in energy singlet and triplet excited states in the order of (1)A(1),', (3)A(1)', E-1", E-3", and E-1'. This shows that two PJT couplings, (3A(2)' + (3)A(1)") circle times a(2)" and (3A2' + 3E") e", may influence the geometry of the equilibrium structure in the 3A2' state. Indeed, both vibrational modes, a(2)"(1034 cm(-1)) and e"(1284 cm(-1)), are imaginary in this state. Similar to the radical case, they produce, respectively, cis (a(2)") and trans (e") puckering of the hydrogen atoms, but no e' distortion of the basic C-3 triangle; the equilibrium configuration with Cs symmetry occurs along the stronger e" distortions. Another higher-in-energy triplet-state minimum with C-2v symmetry emerges as a result of a strong JTE in the excited 3E" electronic state. In addition to these APES minima with spin-triplet electronic states, the system has a coexisting minimum with a spin-singlet electronic state, which is shown to be due to the hidden PJT effect that couples two singlet excited states. The two lowest equilibrium configurations of the C3H3- anion with different geometry and spin realize a (common to all electronic e(2) configurations) magnetic and structural bistability accompanied by a spin crossover. Some general spectroscopic consequences are also noted. As a whole, this article is intended to demonstrate the efficiency of the vibronic coupling approach in rationalizing the origin of complicated structural features of molecular systems as due to a combination of nonadiabatic JT effects.Article Citation - WoS: 7Citation - Scopus: 8Dft Insights Into Noble Gold-Based Compound Li5aup2: Effect of Pressure on Physical Properties(Amer Chemical Soc, 2023) Surucu, Gokhan; Gencer, Aysenur; Surucu, Ozge; Ali, Md. AshrafIn this study, the Li5AuP2 compound is investigated in detail due to the unique chemical properties of gold that are different from other metals. Pressure is applied to the compound from 0 to 25 GPa to reveal its structural, mechanical, electronic, and dynamical properties using density functional theory (DFT). Within this pressure range, the compound is optimized with a tetragonal crystal structure, making it mechanically and dynam-ically stable above 18 GPa and resulting in an increment of bulk, shear, and Young's moduli of Li5AuP2. Pressure application, furthermore, changes the brittle or ductile nature of the compound. The anisotropic elastic and sound wave velocities are visualized in three dimensions. The thermal properties of the Li5AuP2 compound are obtained, including enthalpy, free energy, entropy x T, heat capacity, and Debye temperature. The electronic properties of the Li5AuP2 compound are studied using the Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) functionals. The pressure increment is found to result in higher band gap values. The Mulliken and bond overlap populations are also determined to reveal the chemical nature of this compound. The optical properties, such as dielectric functions, refractive index, and energy loss function of the Li5AuP2 compound, are established in detail. To our knowledge, this is the first attempt to study this compound in such detail, thus, making the results obtained here beneficial for future studies related to the chemistry of gold.Article Citation - WoS: 5Citation - Scopus: 7Deadline-Aware Energy-Efficient Query Scheduling in Wireless Sensor Networks With Mobile Sink(Hindawi Ltd, 2013) Karakaya, MuratMobile sinks are proposed to save sensor energy spent for multihop communication in transferring data to a base station (sink) in Wireless Sensor Networks. Due to relative low speed of mobile sinks, these approaches are mostly suitable for delay-tolerant applications. In this paper, we study the design of a query scheduling algorithmfor query-based data gathering applications using mobile sinks. However, these kinds of applications are sensitive to delays due to specified query deadlines. Thus, the proposed scheduling algorithm aims to minimize the number of missed deadlines while keeping the level of energy consumption at the minimum.Article Improved Simulation of Cryogenic Fluid Mixing at Supercritical Pressures(Public Library Science, 2023) Omair, Muhammad; Akay, Hasan U. U.The combustion chamber pressure of rockets, gas turbines and diesel engines is known to be above the critical pressure of fuel and oxidizers. In the case of rocket engines the fuel and/or oxidizer is often injected at cryogenic temperatures. This elevated combustion chamber pressure and low temperature demands special treatment for numerical analysis of mixing. Thus a novel implementation of an improved equation of state has been proposed which provides better estimation of densities. Experimental and numerical data from literature has been used for validation of the analysis methodology.Editorial Intracranial Dermoid Cyst Mimicking a Thrombosed Giant Aneurysm of the Anterior Communicating Artery(Ma Healthcare Ltd, 2022) Ogul, Hayri; Koksa, Ali; Kaya, Serhat; Kantarci, Mecit; Eren, Suat[No Abstract Available]Article Citation - WoS: 27Effect of Van Der Waals Interactions on the Chemisorption and Physisorption of Phenol and Phenoxy on Metal Surfaces(Aip Publishing, 2016) Pekoz, Rengin; Donadio, DavideThe adsorption of phenol and phenoxy on the (111) surface of Au and Pt has been investigated by density functional theory calculations with the conventional PBE functional and three different non-local van derWaals (vdW) exchange and correlation functionals. It is found that both phenol and phenoxy on Au(111) are physisorbed. In contrast, phenol on Pt(111) presents an adsorption energy profile with a stable chemisorption state and a weakly metastable physisorbed precursor. While the use of vdW functionals is essential to determine the correct binding energy of both chemisorption and physisorption states, the relative stability and existence of an energy barrier between them depend on the semi-local approximations in the functionals. The first dissociation mechanism of phenol, yielding phenoxy and atomic hydrogen, has been also investigated, and the reaction and activation energies of the resulting phenoxy on the flat surfaces of Au and Pt were discussed. Published by AIP Publishing.Article Citation - WoS: 7Citation - Scopus: 7Colorimetric Detection of Ultrathin Dielectrics on Strong Interference Coatings(Optical Soc Amer, 2018) Ayas, Sencer; Bakan, Gokhan; Ozgur, Erol; Celebi, Kemal; Torunoglu, Gamze; Dana, AykutluMetal films covered with ultrathin lossy dielectrics can exhibit strong interference effects manifested as the broad absorption of the incident light resulting in distinct surface colors. Despite their simple bilayer structures, such surfaces have only recently been scrutinized and applied mainly to color printing. Here, we report the use of such surfaces for colorimetric detection of ultrathin dielectrics. Upon deposition of a nanometer-thick dielectric on the surface, the absorption peak red shifts, changing the surface color. The color contrast between the bare and dielectric- coated surfaces can be detected by the naked eye. The optical responses of the surfaces are characterized for nanometerthick SiO2, Al2O3, and bovine serum albumin molecules. The results suggest that strong interference surfaces can be employed as biosensors. (C) 2018 Optical Society of AmericaEditorial Citation - WoS: 1Citation - Scopus: 1Multiple Oncocytomas of Bilateral Parotid Glands: a Case Report(Sage Publications inc, 2022) Aydin, Fahri; Ayyildiz, Veysel; Gozgec, Elif; Koksal, Ali; Ogul, Hayri; Kantarci, Mecit[No Abstract Available]
