Chemistry / Kimya

Permanent URI for this collectionhttps://hdl.handle.net/11147/4072

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  • Article
    Citation - WoS: 6
    Citation - Scopus: 5
    Charmm Force Field Generation for a Cationic Thiophene Oligomer With Fftk
    (Springer, 2021) Kıbrıs, Erman; Nalıncı Barbak, Nehir; Elmacı Irmak, Nuran
    In the present work, CHARMM force field parameters are generated for a cationic oligomer of N, N, N-trimethyl-3-(4-methylthiophen-3-yl) oxy) propan-1-aminium) which has the potential for sensing biological molecules such as nucleic acids, nucleobases. We have used ffTK (force field tool kit) to obtain potential parameters. MD simulations are performed for 20-mer and its complexes with AMP and ATP. The simulation results are analyzed to see the number of phosphates in adenosine nucleotides effects on the structure of the backbone of oligomer. The UV-VIS calculations for the conformers which possess the most probable radius of gyration are carried out and compared to the experimental ones to validate the generated force field. Recent studies have shown that, biologically important anions (ATP, AMP, vb.) change the spectroscopic properties of cationic polythiophenes (CPT) in the solutions. This work aims to generate CHARMM compatible force field parameters for a CPT to explain experimental studies. The type of interactions will be investigated deeply to lead new biosensor studies by examining the formation and the structure of complexes that consist of a oligothiophene and biological molecules, ATP, AMP by molecular dynamic simulations.
  • Article
    Citation - WoS: 7
    Citation - Scopus: 8
    Investigation of Oxygen Evolution Reaction Performance of Silver Doped Ba0.5sr0.5co0.8fe0.2o3-Delta Perovskite Structure
    (Springer, 2020) Göl, Emre Yusuf; Aytekin, Ahmet; Özkahraman, Ecem Ezgi; Karabudak, Engin
    Studies on novel electrochemical catalyst synthesis for efficient oxygen evolution reaction (OER) attract the attention of researchers. In general, changing of synthesis method and the doping metal affect the electrochemical activities of BSCF. In this work, silver doped Ba0.5Sr0.5Co0.8Fe0.2O3-delta (BSCF-Ag) perovskite structure is shown to be a better electrocatalyst for oxygen evolution reaction (OER) due to its lower overpotential and extended durability. BSCF structure was synthesized by the EDTA-citric acid method. Appropriate amount of Ba(NO3)(2) and EDTA were dissolved 0.1 M NH4OH solution. Nitrate salts of other metals were dissolved in distilled water, then mixed with prepared Ba(NO3)(2) solution. The mixture was stirred at 70 degrees C until gelation occurred. The gelled samples obtained were baked in a drying oven at 250 degrees C for 24 h before being calcined at 1000 degrees C for 12 h. To achieve a current density of 10 mA cm(-2), BSCF-Ag has required an overpotential of 0.36 V, which is very low compared to BSCF. To determine the stability of BSCF-Ag, continuous chronopotentiometry tests were carried out for 5 h and at a constant current density of 10 mA cm(-2). BSCF-Ag was characterized by XRD, SEM, and XPS.