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    Detonation Parameters of the Pentaerythritol Tetranitrate and Some Structures Descriptors in Different Solvents - Computational Study
    (2021) Hilal, Cihat; Önal, Müşerref; Mert, Mehmet Erman
    Pentaerythritol tetranitrate (PETN, C5H8N4O12) is a relatively stable explosive nitrate ester molecule. It has been widely used in various military and public industrial productions. In this study, the solubility tendency of PETN in different organic solvents was investigated theoretically. Several physicochemical parameters of PETN such as density, detonation pressure, temperature, rate and products of detonation reaction were investigated using the B3LYP functional and basic set of polarization functions (d, p) containing 6-31G**. The obtained results have been compared with the literature values. Furthermore, the stability and reactivity of PETN in acetone, diethyl ether, ethanol, tetrahydrofuran, toluene and methylene chloride were examined. Results revealed toluene is a good solvent to increase the explosive properties of PETN.
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    Investigation of Pseudo-residue Existence Obtained from the Hands of Employees in Various Business Lines
    (2023) Mert, Mehmet Erman; Hilal, Cihat
    Handswap analysis is carried out in criminal laboratories in order to illuminate the crime scenes in which firearms are used. The reliability of the results obtained from the analyzes is the subject of the chemistry department and is based on sample reliability. In this study, the hand swabs of people working in fifteen various business lines were obtained using transfer kit in order to acquire a scientific response to the issue of whether there would be shot residues in the hands of people in everyday life. Collected samples were first examined by Scanning Electron Microscopy (SEM-EDS). The elements of Sb&Ba&Pb, as well as their combinations, were investigated in the samples. After SEM-EDS analysis, all samples were analyzed using graphite furnace atomic absorption spectrometry (GFAAS) method to determine the amount of antimony element. According to the results, antimony element was detected on the surface of the caliper used in the printing house via GFAAS. Sb&Ba&Pb particles were also detected by SEM-EDS analysis in the swabs taken from the hands of the automobile battery repairman and the market cashier.
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    The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule
    (2022) Hilal, Cihat; Varıs, Serhat; Mert, Mehmet Erman; Önal, Müşerref; Sarıkaya, Yüksel
    Molecular modelling is an appreciated tool that brings valuable data on physical and chemical characteristics of materials that eliminates the necessity of conducting any experiment. This method allows to calculate the performance of energetic molecules to be synthesized. In the work, the detonation parameters of the energetic organic compounds Pentaerythritol tetranitrate(PETN), Butanetriol trinitrate (BTTN), Trimetylolethane trinitrate (TMETN) and Diethyleneglycol dinitrate (DEGDN) has theoretically been calculated and some values compared with the literature values. Moreover, three hypothetical molecules combining PETN with other explosive molecules have been designed. The detonation properties have been calculated using density functional theory (DFT) with B3LYP/6-31G (d,p) basis set. It has been concluded that all molecules have the effect of increasing the explosion parameters of PETN.