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    A Different Perspective on Air Pollution Measurements
    (Gazi Univ, 2023) Can, Ali; Ozsoy, Hasan
    This study aims to determine the air pollution in Karabuk province. For this purpose, a new equipment has been designed. The equipment can measure the SO2, CO2, CO, CH4, NOX, O-3, PM2.5, and VOC pollution alongside with many atmospheric parameters. The measurement period has been decided to be one year starting from June 2021. The measurement period was one year, starting from June 2021. The measurements were taken at fifty points with 8 portable intermittent equipment. Then hourly and monthly averages were calculated. The calculation of the averages depends on many statistical analyses. The mean (geometric, harmonic, root, interquartile, Winsorized), median, midrange, Skewness, and Kurtosis analyses were done to obtain correct daily, and monthly averages. These analyses are necessary to comment on the intermittent measurement averages. The analyses of the collected data showed that the concentrations are changing considerably through the measurement period. The highest concentration was observed for the SO2, CO, NOX, and PM2.5 with respective values of 186.4, 170, 204.9, and 265 mu g/m(3). All these values are dangerous for human health. Elevation, temperatures, atmospheric pressure, and wind are sensitive parameters for atmospheric pollution. In Karabuk province, most of the measurement points are affected by multi-pollution sources. The scatter diagrams also support this fact. During winter months, the pollution increases instantly. However, O-3 and VOC parameters show different trends as compared to other pollutants. The concentration of these two parameters, namely O-3 and VOC, increases during spring months. The O-3 and VOC increase by 78.1%, and 43.2%, respectively due to photochemical reactions in the atmosphere in spring.
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    Hydrogen-bonding behavior of various conformations of the HNO3•••(CH3OH)2 ternary system
    (Springer, 2018) Ozsoy, Hasan; Uras-Aytemiz, Nevin; Balci, F. Mine
    Nine minima were found on the intermolecular potential energy surface for the ternary system HNO3(CH3OH)(2) at the MP2/aug-cc-pVDZ level of theory. The cooperative effect, which is a measure of the hydrogen-bonding strength, was probed in these nine conformations of HNO3 center dot center dot center dot(CH3OH)(2). The results are discussed here in terms of structures, energetics, infrared vibrational frequencies, and topological parameters. The cooperative effect was observed to be an important contributor to the total interaction energies of the cyclic conformers of HNO3 center dot(CH3OH)(2), meaning that it cannot be neglected in simulations in which the pair-additive potential is applied.
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    Molecular Modes and Dynamics of HCI and DCI Guests of Gas Clathrate Hydrates
    (Amer Chemical Soc, 2015) Uras-Aytemiz, Nevin; Balci, F. Mine; Maslakci, Zafer; Ozsoy, Hasan; Devlin, J. Paul
    Recent years have yielded advances in the placement of unusual molecules as guests within clathrate hydrates (CHs) without severe distortion of the classic lattice structures. Reports describing systems for which observable but limited distortion does occur are available for methanol, ammonia, acetone, and small ether molecules. In these particular examples, the large-cage molecules often participate as non-classical guests H-bonded to the cage walls. Here, we expand the list of such components to include HCl/DCl and HBr as small-cage guests. Based on FTIR spectra of nanocrystalline CHs from two distinct preparative methods combined with critical insights derived from on-the-fly molecular dynamics and ab initio computational data, a coherent argument emerges that these strong acids serve as a source of molecular small-cage guests, ions, and orientational defects. Depending on the HCl/DCl content the ions, defects and molecular guests determine the CH structures, some of which form in sub-seconds via an all-vapor preparative method.