Department of Modeling and Design Engineering Systems
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Browsing Department of Modeling and Design Engineering Systems by Subject "chemical engineering"
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Item DESIGN OF NOVEL PLATINUM AND PALLADIUM COMPLEXES CONTAINING PYRIDYL TYPE LIGANDS FOR CANCER TUMOR TREATMENT USING MOLECULAR MODELING APPROACH(2022-02-21) EL-HA, RABIA; KAYI, Hakan; ÖZALP YAMAN, ŞenizIn the middle of the last century, after the discovery of a compound of cisplatin, this compound became one of the most important chemical compounds used in the treatment of several different types of cancer. But despite the ability of this compound to kill and destroy cancer cells, it is still unable to treat several types of cancer in addition to side effects caused by this compound, which led scientists to search for another compound is more effective and without side effects. Many of the drugs that have been discovered have shown little of their efficacy against cancer. Despite the techniques and progress we have achieved, and the countless number of doctors devoted to fight it, cancer remains a real threat, an incurable disease, but nevertheless, there is still hope. Scientists have come up with treatments that seemed impossible 50 years ago, and they managed to get rid of some cancers that were called incurable. We started using treatment tools in different ways to achieve great results. Although the cancer may still be terrifying and may always remain so the steps we have taken against it have made treatment not only possible, but within reach. Previous studies can conclude that platinum and palladium compounds are among the most effective compounds against cancer cells if we take in account many parameters such as suitable ligand, good geometry and active leaving group. From here, the research began to design and develop some platinum and palladium compounds as alternative cancer treatment compounds. In this research sixteen platinum and palladium compounds were designed with two different types of ligands. New compounds were designed and tested theoretically by using density functional theory, DFT. The geometry optimizations and spectroscopic properties of these complexes such as FTIR, NMR and UV-vis were calculated using the Gaussian program by using B3LYP/LANL2DZ level of theory. The process of interaction of these compounds with two types of DNA was then simulated using the Docking program which revealed that our complexes interacts with DNA through different mechanisms than that of cisplatin (covalent, electrostatic, groove and intercalation) which may lead to overcome the side effects of cisplatin. The theoretical results of the compounds are very encouraging. Some of these compounds have been experimentally tested on live cells and have proven effective against several types of cancer. The good agreement between the experimental and theoretical results was observed. The new complexes in question have promising results for further future studies on these complexes.Item PREPARATION OF SILVER NANOPARTICLES LOADED POLYANILINE TITANIUM DIOXIDE NANOCOMPOSITE MATERIAL AND USAGE IN ENVIRONMENTAL REMEDIATION(2022-01-24) Elbuzedi, Mohamed; Kaya, Murat; Tirkeş, SehaIn recent decades, environmental pollution due to toxic and carcinogenic organic dyes in the wastewater of many textile industries is a serious problem for human health. Therefore, the removal of these dyes in wastes is the way of resolving this environmental issue. The possible methods to achieve degradation of these toxic molecules into non-toxic components are adsorption, reverse osmosis, precipitation, and coagulation-flocculation. However, these techniques need further treatments and are not cost-effective. Among the several methods to solve this problem, Advanced Oxidation Processes (AOPs), which include extremely reactive anions (O2 − ) and radicals (•OH), have attracted great attention because of their potential utilization for wastewater treatment. These reactive oxygen species are released by the semiconductor photocatalysts after exposure by the UV or visible light. Numerous semiconducting catalysts such as ZnO, Fe2O3, SnO2, CdS, TiO2, etc. were used to remove organic dyes from the wastewater because of their unique properties in photocatalysis. The solar light-based photocatalytic activity has a prominent capability for the usage in environmental remediation. However, the insufficient activity of the semiconductor photocatalysts due to their large band gaps under visible irradiation is still preventing their applications. Many researchers have tackled to reduce band gaps of semiconductor photocatalysts to obtain maximum efficiency from the visible part of the solar spectrum by doping or co-doping with metal and nonmetal ions. Besides the metal oxide semiconductors, conjugated polymer-based photocatalysts are emerging candidates, which use visible light for photocatalysis. In addition to its low toxicity, better stability, and low cost, polyaniline (PANI) has a high absorption coefficient in the visible range of light and high mobility of charge carriers. Moreover, under photo illumination, PANI is both a strong electron donor and a superb hole acceptor material. In order to increase the photocatalytic activity, noble metal modification, like gold, and silver, can be applied. The noble metal modification causes the formation of surface plasmon resonance effect on the surface of the polymer. The electronic field, which is generated on the photocatalytic material surface, can enhance the efficiency of charge (electron-hole) separation which is known as the key factor of the increase in photocatalytic efficiency. When the metal nanoparticles like Ag, Au, and Pt added to photocatalytic materials, the lifetime of e- -h + pairs increase due to their surface plasmon resonance effect resulted from the collective oscillations of surface electrons. In addition to this, noble metals deposited on the polymer can serve as centers for recombination of the photogenerated charge carriers, which causes a decrease in recombination rates of these charges in the photocatalyst. Among the metal nanoparticles, silver-based one has widely preferred due to high surface plasmons at a wavelength between 320 and 450 nm, which affects the reduction in the recombination rates of e- -h + pairs. In this study, polyaniline-titanium dioxide nanoparticles composite material with the magnetic property which was decorated with silver nanoparticles polyaniline (MNP PANI-TiO2-AgNPs) were prepared through the chemical polymerization followed by the liquid impregnation method with additional reduction process to achieve an effective catalyst working under solar light. In order to reveal the effect of each component founded in the MNP-PANI-TiO2- AgNPs composite material on catalytic activity, bare PANI, magnetic nanoparticles added PANI (MNP-PANI) and TiO2 and magnetic nanoparticles added PANI (MNP PANI-TiO2) were prepared by applying the same procedure. After that, they were decorated with silver nanoparticles to form PANI-AgNPs, MNP-PANI-AgNPs, and TiO2-AgNPs. The characterization of prepared catalysts was performed by using Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), Energy Dispersive X-ray Spectroscopy (EDX), X-ray Photoelectron Spectroscopy (XPS) and Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). The photocatalytic activities of the TiO2 nanoparticles (P25), bare PANI, MNP-PANI, MNP-PANI-TiO2, TiO2-AgNPs, PANI-AgNPs, MNP-PANI-AgNPs and MNP-PANI TiO2-AgNPs were revealed in methylene blue (MB) degradation by using solar light exposure, respectively. According to the results, among them, MNP-PANI-TiO2- AgNPs composite material showed enhanced catalytic activity which provided 99 % degradation of dye in 40 min. So, highly efficient and stable photocatalyst which can be active in visible light was produced by adding AgNPs, MNP and TiO2 nanoparticles onto conducting polymer PANI by using green and fast methods.Item SIMULATION AND OPTIMIZATION ALGORITHM TO DETERMINE THE DESIGN PARAMETERS OF NOVEL ALTERNATING ACTIVATED SLUDGE SYSTEMS FOR REMOVAL OF HEAVY METALS BY USING MAGNETIC NANOPARTICLE(S)(2022-02-15) Buaisha, Magdi; Balku, Şaziye; Özalp Yaman, ŞenizHeavy metals in wastewater influence the performance of the treatment plant and if they are not removed, impact the environment and the human health. In order to understand the optimal conditions of the removal and the effect of heavy metals on the wastewater treatment plant, this thesis is presented in two parts. In the first part, a unique modeling technique is proposed using the most recent approach involving the application of ANNs (artificial neural networks). In this way, we compare the predictions obtained with the empirical outcomes and use them as an error predictor in adsorption process. To develop the model, the experimental data extracted from three case studies in the literature has been used on the removal of heavy metals from wastewater by magnetic nanoparticles. The findings reveal that the experimental results and the predicted ones using ANN are highly compatible with each other. In the second part of this study, a simulation algorithm is developed using MATLAB to detect copper (Cu) influence on the aerobic and anoxic growth of heterotrophic and autotrophic biomass in conventional and alternating activated sludge systems. The results indicate that presence of Cu inhibits nitrification and denitrification and, hence, it has a negative effect on the nitrogen removal process in alternating systems. Overall, the following outcomes are reached. The proposed ANN model can be used as a tool for the removal of heavy metals by magnetic nanoparticles before biological treatment of waste water. ASM3 can predict and evaluate the operation of an activated sludge system that receives the effluent from an industrial plant. However, this is only under the condition that the model is improved in order to accommodate the effects of important parameters subject to and depending on the characteristics of the specific industry.Item THEORETICAL INVESTIGATION OF CARBONYL SULFIDE CAPTURE BY ORGANIC SOLVENTS(2022-01-17) Abduesslam, Mahmoud; Özalp Yaman, Şeniz; Kayı, HakanChemical engineers focus on the presence of carbonyl sulfide (COS) in industrial gases, and also consider natural occurrences of COS in liquefied petroleum gas. To comply with the environmental regulations and meet the strict environmental requirements of gas delivery industries, all impurities in gas streams that are toxic and have corrosive properties should be cleaned. Reactive absorption is a technique that is typically used for removing acids through the use of amines and alcohol mixtures, since it is considered as one of the most reliable ways to remove acid gases. In this study, capture of COS was investigated using the density functional theory (DFT) calculations at the theory level of ωB97X-D3/6- 311++G(d,p) with the use of organic liquid mixtures. These mixtures consisted of amines, i.e., 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU), 1,5-diazabicyclo[4.3.0]-non-5-ene (DBN), 2-tert-butyl-1,1,3,3-tetramethylguanidine (BTMG) and 1, 5, 7-triazabicyclo [4.4.0] dec-5- ene (TBD), as well as a number of linear alcohols, i.e., methanol, ethanol, 1-propanol, 1- butanol, 1-pentanol, and 1-hexanol. Throughout the study, a termolecular reaction mechanism of a modified single-step for 4 types of amines with 6 types of alcohol in the capture of COS was examined. In total eighteen different systems have been investigated, and the structural properties along with the thermodynamics and kinetics of the suggested COS capture reactions have been revealed in detail. The results showed that the suggested termolecular reaction mechanisms were thermodynamically feasible for the 18 different systems being tested, and the organic liquid combination of the BTMG and methanol resulted in an energy barrier that was the lowest and a rate of reaction that was the highest in the capture of COS.