Sara Eavani

   The synthesis, characterization and evaluation of iron(II) gluconate complex as a biodegradable chelating agent were systematically investigated for potential agricultural applications. Iron(II) gluconate was synthesized via the controlled reaction of ferrous sulfate with sodium gluconate under optimal pH and temperature conditions to ensure high purity and stability of the resulting complex. Fourier transform infrared spectroscopy analyses confirmed the coordination of the gluconate ligand to the iron ions through the oxygen donor atoms of the hydroxyl and carboxyl groups. In addition, spectrophotometric analysis was used to detect the complex formation and confirmed the interaction between iron ions and gluconate ligands. Atomic absorption spectroscopy provided quantitative confirmation of the iron incorporation in the complex matrix. Experimental results showed that iron(II) gluconate exhibits a stable coordination structure with remarkable solubility and chelation efficiency, comparable to synthetic agents such as EDTA, but with the significant advantage of biodegradability and environmental safety. Consequently, the synthesized iron(II) gluconate complex can be considered as an environmentally friendly alternative to conventional synthetic chelates and provide an effective tool for enhancing iron uptake in plants and promoting sustainable agricultural practices in line with environmental protection.

   In this study, the synthesis of ethylenediamine tetramethylene phosphonic acid (EDTMP) chelate was investigated. Due to its unique properties, including the ability to form stable complexes with metal ions, this compound finds applications in various industries, particularly in agriculture.   The research evaluates the synthesis method of ethylenediamine tetramethylene phosphonic acid and examines the effects of reaction factors such as reaction time and precursor concentration on synthesis efficiency. Additionally, the structural and chemical characteristics of the final product have been analysed using spectroscopic technique FT-IR and UV-VIS.  

In this study, the adsorption–desorption behavior of the metal–organic frameworK MIL-101(Cr) and its ionic liquid-modified samples was analytically investigated. >  

  This study explores

In this study, quantum chemical calculations combined with molecular dynamics (MD) simulations were conducted to investigate the electrostatic and structural properties of the pesticides chlorpyrifos, diazinon, and deltamethrin—three of the most widely used agrochemical and domestic insecticides—both in the isolated phase and in aqueous solution.Initially, the molecular geometries of chlorpyrifos, diazinon, and deltamethrin were optimized using the Density Functional Theory (DFT) method with the 6-31++G(d,p) basis set implemented in the Gaussian software package. From the optimized structures, key electronic descriptors including the total potential energy, chemical hardness, EHOMO, ELUMO, and the energy gap (Egap) were obtained.Subsequently, the molecular interactions between each pesticide and a water molecule were analyzed in the gas phase. The results revealed that in chlorpyrifos and diazinon, the sulfur atom (S), and in deltamethrin, the oxygen atom (O), exhibited the most significant interactions with the hydrogen atom (H) of the water molecule. The deltamethrin–water interaction was characterized as a hydrogen-bonding interaction, indicating strong directional electrostatic attraction.In the aqueous phase, molecular dynamics simulations were performed employing the Optimized Potentials for Liquid Simulations (OPLS) force field. Radial distribution functions (RDFs), mean square displacement (MSD) analyses, and diffusion coefficients were computed to elucidate both the static and dynamic structural characteristics of the pesticide–water systems.Moreover, the adsorption behavior of the pesticides on graphene and graphene oxide (GO) membranes was explored using MD simulations. The results demonstrated that hydrogen bonding plays a crucial role in defining the structural and dynamical features of these systems. In all three pesticides, the oxygen atom (OS) showed the strongest hydrogen-bond interactions with the hydrogen atoms of surrounding water molecules.For adsorption on the graphene membrane, the sulfur atom (S) of chlorpyrifos, the nitrogen atom (NC) of diazinon, and the brom atom (Br) of deltamethrin exhibited the most pronounced interactions with the graphene surface. In contrast, on the graphene oxide membrane, stronger interactions were observed between the chlorine atom (Cl) of chlorpyrifos and the hydroxyl hydrogen (HG) of the GO surface, the carbon atom (CA3) of diazinon and the hydroxyl group, and the nitrogen atom (NZ) of deltamethrin and the hydroxyl hydrogen (HG) of graphene oxide.Overall, the simulations confirm that hydrogen bonding and specific atom–surface interactions critically influence the structural stability, adsorption dynamics, and electrostatic behavior of these pesticide molecules in aqueous and interfacial environments.

      Treatment due to the limitations and side effects of organic drugs, the synthesis of metal complexes, that is, drugs based on metal has been given much attention and many successes have been achieved in this field. In this study, an Fe(III) complex of guaifenesin ligand (GFS) and 1, 10-phenanthroline ligand was synthesized and identified. The interaction between the metal complex of GFS with ct-DNA at pH 7.4 was investigated. According to the UV-vis spectra and comparison of the binding constants it was concluded that the complex can be interacted stronger in cancer cells media and low toxicity was observed in healthy cells. The results of circular dichroism (CD) showed groove binding mode. The interaction of the metal complex and the ligand with HAS was investigated by spectrofluorimety at three different temperatures. Thermodynamic parameters were calculated using the Van?t Hoff equation, and   ?H° and ?S° are positive which indicates that the interaction of Fe(III) complex with HSA is the hydrophobic. According to the results of CD the interaction between the metal complex of Fe(III) of GFS and HSA occurs and the percentage of alpha helix increases. It should be noted that during the interaction of HSA with Fe(III) metal complex of GFS, the secondary structure of HSA is stabilized.

   Abstract: Pollution of water resources from industrial wastewater containing persistent organic compounds has become a serious environmental challenge. Conventional treatment methods and common polymer membranes such as polyether sulfone (PES) face problems such as fouling and limited efficiency in removing persistent pollutants. This research aimed to prepare a novel photocatalytic membrane through surface modification with superior performance and self-cleaning properties. In this regard, the surface of polyether sulfone membranes was coated using TiO?-chlorophyll photocatalytic nanoclay to overcome the limitation of TiO? activity in the ultraviolet region and to use visible sunlight for its activation. In this study, TiO?-chlorophyll nanoclay was first synthesized chemically. Then, the surface of PES-based membranes was modified using aqueous suspensions containing different proportions (0.01 to 0.03 wt%) of this nanoclay through coating. The characterization of the nanocomposite and modified membranes was performed using Fourier transform infrared (FTIR), emission reflectance spectroscopy (DRS), scanning electron microscopy (SEM), and atomic force microscopy (AFM). The performance of the membranes was evaluated in terms of pure water flux, pollutant removal efficiency (direct dye), fouling resistance, and reusability. The results showed that surface modification with nanoclay caused a shift in the optical absorption band of TiO? from 380 to about 480 nm and a significant increase in the hydrophilicity of the membrane surface (a decrease in the contact angle from 74 to 54 degrees). The optimized membrane (M-0.02) with 0.02 wt% nanoclay increased the pure water flux from 17.7 to 50.8 L/m²·h, and the direct dye removal efficiency under visible light reached 93%, while this efficiency was only 64% in the dark. This difference indicates a significant contribution of photocatalysis to the removal process. The membrane also showed a flux recovery ratio (FRR) of over 85%, indicating its excellent self-cleaning property. The results of stability tests also indicated the stable performance of the photocatalytic layer in successive use cycles. Overall, the results of this study indicate that the surface modification of PES membrane with TiO?-chlorophyll nanoclay is a sustainable, biocompatible and efficient solution for the effective treatment of industrial wastewater, especially dye-bearing wastewater.   

   In this study, molecular dynamics (MD) simulations were employed to analyze the interactions between gold nanoparticles and antidepressant drugs in an aqueous environment. The objective was to investigate the adsorption behavior and dynamic properties of the drug molecules and their interactions within a biological medium. The molecular structures of citalopram and fluoxetine were first optimized using DFT with the 6-311++G(d,p) basis set via Gaussian software. Electronic parameters such as hardness, potential energy, chemical hardness, and frontier orbital energies (EHOMO, ELUMO, Egap) were determined. In the gas phase, the interaction between these drugs and water molecules showed that nitrogen atoms in both fluoxetine and citalopram had stronger hydrogen bonding interactions with the hydrogen atoms of water compared to other atoms. Subsequently, molecular dynamics simulations were carried out under NVT and NPT ensembles using the OPLS force field to evaluate static and dynamic structural parameters such as radial distribution functions, diffusion coefficients, temperature, van der Waals energy, and total energy. Finally, the adsorption of these drug molecules onto gold nanoparticles was simulated. The results demonstrated that hydrogen bonds play a critical role in the structural and dynamic properties of the molecules, with atom HA of fluoxetine and atom HC of citalopram showing the strongest interactions with the gold nanoparticles.

  Abstract: This study investigates the enhancement ofpiezoelectric performance of polyvinylidene fluoride (PVDF) nanofibers with reduced graphene oxide (RGO)/polyoxometalate (POM) nanofillers. Synthesis of nanofibers by electrospinning technique led to alignment of molecular dipoles in nanofibers and supported polarization and stretching. Designed nanofibers was fully characterized and piezoelectric properties were measured and confirmed by a piezo tester device. The open-circuit voltage (VOC) of the fabricated PENG was measured and results showed that PENG fabricated by PVDF-RGO-[(tert-Bu)4N]4PCoW11O39 (P-R-CoW) nanofiber, with a 1 wt % of CoW and 0.2 wt% of RGO with an VOC of 6.75 ± 0.1 V revealed the best electrical performance. Using an electric circuit, capacitors of 1, 2.2, 4.7 and 10 ?F were charged to 5.13, 1.77, 1.12 and 0.73 V respectively in 80 s. The maximum power density of 0.012 Wcm?2 was obtained in the resistor 103. The PENG was stable in long-term cycles without significant decreasing in VOC. The output power of PENG turn on four commercial LEDs with 1.8 V and also a 5 V buzzer sounds. Piezoelectric energy generation from target PENG, could monitor simple human movements. For wrist and elbow at angles of 30, 60, 90?, and VOC

Due to pollution caused by the consumption of fossil fuels, the use of piezoelectric nanogenerators (PENGs) for the construction of self-powered sensors to supply energy for nanoelectronics and wearabledevices through harvesting mechanical energy from the environment, has becomesignificant. In this work, we propose a method for designing a flexible PENG using electrospun polyvinylidene fluoride (PVDF) nanofibers. These nanofibers are infused with reduced graphene oxide (RGO) and heteropoly acids (HPAs) containing molybdenum and vanadium in different ratios (H3PMo12?nVnO40,where n = 0, 2, 3, 4). The incorporation of RGO into the composite material aims to form conductive networks and enhance its electrical conductivity, while the specific of HPAs, which includes redox activation centers and high charge transfer capabilities, contribute to increased electronic polarization, and charge storage. The nanofiber composites were characterized using SEM-EDX, ATR-FTIR, DSC, EIS and, XRD to study their morphology, structure, and thermal properties.The measurement of the piezoelectric property was confirmed using a piezotester device. The results showed that reducing the vanadium content in HPA and increasing the molybdenum content led to an improvement in the piezoelectric properties. Furthermore, the PENG containing PVDF-RGO-H3PMo12O40 with 1.5 wt% of H3PMo12O40 demonstrated better electrical performance, with an output voltage of 7.80 V and a maximum power density of 20.80 ?Wcm-² at 105 W, with a resistance change from 102 to 107 W. This device also showed promising potential for monitoring body movements and distinguishing between different fingers.

   در اين پژوهش، شبيه‌سازي ديناميك مولكولي براي بررسي برهم‌كنش‌هاي بين‌مولكولي دو داروي تديزوليد و لينزوليد در حالت خالص و در محيط آبي انجام شده است. ساختار مولكولي اين داروها ابتدا با استفاده از نرم‌افزار گوس ويو ترسيم شد و براي محاسبات كوانتومي و تعيين ساختار الكتروني و بهينه سازي از نرم‌افزار گوسين با روش B3LYP و مجموعه پايه 6-31G(d,p) بهره‌گيري شد. شبيه‌سازي ديناميك مولكولي با نرم‌افزار لمپس در دو مجموعه آماري NVT و NPT جهت بررسي خواص ساختاري و ديناميكي داروها انجام شده است. با استفاده از شبيه‌سازي، پارامترهايي مانند دما، انرژي كل، انرژي واندروالسي، نمودارهاي تابع توزيع شعاعي، ميانگين مربع جابه‌جايي و ضريب نفوذ مولكول‌هاي دارو محاسبه گرديد. نتايج نشان مي‌دهند كه با افزودن مولكول‌هاي آب، نفوذ داروها افزايش مي‌يابد كه اين امر به دليل تحرك بالاي مولكول‌هاي آب و تشكيل پيوندهاي هيدروژني بين آب و داروها (هم براي تديزوليد و هم لينزوليد) مي‌باشد. همچنين نتايج ميانگين مربع جابه‌جايي نشان مي‌دهد كه ميزان نفوذ لينزوليد بيشتر از نفوذ تديزوليد است. براساس نمودارهاي تابع توزيع شعاعي ، برهم‌كنش غالب در محيط آبي بين هيدروژن مولكول آب و اكسيژن موجود در ساختار داروها (پيوند هيدروژني) مشاهده شده است. همچنين ميدان نيرو به كار رفته DREIDING) ( در شبيه سازي ديناميك مولكولي ، ميدان نيروي مناسبي براي بررسي ميكروسكوپي و ماكروسكوپي داروهاي به كار رفته در اين پژوهش است. كليد واژه: تديزوليد ، لينزوليد ، شبيه سازي ديناميك ملكولي ، لمپس ، تابع توزيع شعاعي ،نفوذ ،پيوند هيدروژني.

  In this thesis, a method for the synthesis of novel compositepearlescent pigments using MWO4

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  Due to the limitations and side effects of organic drugs, the synthesis of metal complexes, that is, drugs based on metal and organic ligands, has received much attention and many successes have been achieved in this field. In this study, the platinum (II) complex (4-carboxy-,2-:2-,6-terpyridine) was synthesized and characterized. The interaction between the metal complex (4-carboxy,2-:2-,6-terpyridine) with DNA-ct at pH 7.4 and pH 6.2 was investigated. According to the UV-vis spectrum and the comparison of the binding constants, it was found that this complex can interact more strongly in cancer cell environments and has little toxicity in healthy cells. Considering the results of the circular dichroism (CD), the groove binding mode was proposed. Human serum albumin (HSA) is one of the most important plasma proteins that plays a fundamental role in the tra  ort of drugs to target sites. The interaction of the metal ligand complex with HSA was investigated by fluorescence spectroscopy in four Different temperatures were investigated. The results showed that the quenching constant increases with increasing temperature, but the value of ??? is more than

I sincerely thank God, Merciful and Almighty, for the divine guidance and i  iration that enabled me to pursue this path and reach this academic level. I sincerely thank my supervisors, Prof Ali Akbar Zinatizadeh, and Dr. Sirus Zinadini, as well as my advisers, Dr. Sara Ivani, and Dr. Mehdi Khiadani, for their invaluable support and insightful recommendations throughout this project, which significantly contributed to its success. I sincerely thank the referees for their thorough review of this thesis and my supportive friends and colleagues for the enjoyable moments we shared. It is worth mentioning that the completion of this thesis owes to the knowledge, patience, and extraordinary attention of these magnanimous professors, and I once again thank them. And I am thanking God for putting these magnanimous professors on the path to completion of this project. And in the end, I sincerely appreciate my parents for their massive support at all stages of life.      

   In this project, a NF (PES-based) polymer membrane was synthesized with the objective of achieving high performance in terms of flux, antifouling properties, and dye removal. High performance in this membrane was obtained by adding carbon quantum dots and sulfonated polyether sulfone polymer into the membrane matrix. The CQD was prepared from yeast factory waste (vinasse) using the solvothermal method with DMAc solvent. The SPES polymer was synthesized from PES through a sulfonation process using chlorosulfonic acid. Various analyses were used to characterize the CQDs synthesized. The FTIR was used to investigate the hydrophilic functional groups, XRD was utilized to show the crystal structure, DLS was utilized to measure the particle size distribution, and EDX to investigate the elements in the CQDs. Additionally, FTIR analysis was used to confirm the sulfonation of the PES polymer. The mixed matrix method was employed for membrane synthesis, incorporating different percentages of CQD and SPES. The performance of the membranes was evaluated in terms of flux, resistance to fouling, mechanical strength, and dye removal. The results indicated that the addition of CQD to the membrane structure increased flux by 3.82 times and FRR by 1.69 times compared to the bare state. To enhance and sustain membrane performance, SPES was utilized as an immobilizer for CQD in the membrane structure. Incorporating 10% SPES and 0.1wt% CQD into the membrane resulted in a 4.6 times increase in flux and a 2.27 times increase in FRR compared to the bare state. The optimized synthesized membrane has the capability to remove 95.12% of color from wastewater. Additionally, incorporating SPES into the membrane structure not only enhances membrane performance through the presence of sulfone hydrophilic groups, but also forms a crosslink between the amine groups in CQD and the sulfone groups in SPES. This stabilizes the CQD within the membrane structure, ensuring the membrane's functionality is maintained for an extended period.

Abstract Metals haveunique properties that include oxidation and reduction activity, variablecoordination states, and reactivity toward organic substrates. Metals aretunable due to their reactivity under normal conditions. Coordination complexesas drugs or prodrugs become very attractive probes as potential anticanceragents. Azithromycin complex has been made with various metals, but here weused copper (II) as a biocompatible metal and its complex was made withazithromycin and identified by FT-IR, UV and elemental analysis. Theinteraction of the desired complex with DNA and HSA was done with the help ofspectroscopic methods, circular dichroism (CD) and molecular docking. By calculating the binding constants and we came to the conclusion that the mechanism of fluorescence quenching in the interaction of DNA with Cu(II)complex of azithromycin is done through static and the binding mode will bethrough the groove, and in the case of HSA, the fluorescence quenching isthrough static and binding site is done through site I located in subdomainIIA. Also, the evaluation of thermodynamic parameters    and  in connection with DNA and HSA showed that thebinding of the complex with DNA and HSA is exothermic and takes placespontaneously.Keywords: Azithromycin; Copper(II); DNA interaction; HSA interaction; Spectroscopic methods; moleculardocking; Fluorescence quenching.   

Bilirubin BR a bile pigment is present in human serum in two different forms unconjugated bilirubin Bu and conjugated bilirubin BC the clinical significance of the bilirubin determination plays a major role in diagnosis prediction and treatment of hemolytic disorders in both adult and Infants. BR, a breakdown product of hemoglobin, is a remarkable marker for the diagnosis of hemolytic disorders. Low BR concentration in the blood is caused by a high risk of coronary heart disease and iron deficiency and high level leads to hyperbilirubinemia, so it’s important to find easy, inexpensive, and sensitive methods to determine a percentage of BR. There are many methods to determine BR, one of them is the “Fluorometric method” which possesses several appealing features, including low cost, easy preparation and fast response which could hold great potential for diagnostics applications. BR acts as a bichromophoric molecule. This feature accounts for the variability of BR absorption and fluorescence properties and for inter chromophore exciton energy transfer events, depending on the concentration of the molecule and its microenvironment in solution, and on the wavelength of interrogating light cost effective fluorescent Nano- sensor was developed for the early and easy detection of hyperbilirubinemia. Fluorescent copper nanoclusters due to their fast surface oxidation may cause a challenge to prepare it. However, it also has properties such as low cost. But it’s also had some properties such as, their low cost, good water solubility and wide availability of precursor become an active research area, copper nanocluster has excellent fluorescent properties that paved the way to development of new sensors complexed with chitosan as a stabilized factor of copper nanoclusters and to trace the presence of BR. The emission spectra were recorded in the wavelength range of 300 to 500 nm upon excitation at 330 nm. The present sensing strategy has appealing features, including low cost, easy preparation and fast response which could hold great potential for biological and clinical diagnostics applications. Numerous nano materials capable of emitting fluorescent light, have been developed for biosensing, bioimaging, and drug delivery for biosensing, bioimaging, and drug delivery. These include nanocluster, silica-based materials, nanoparticles, quantum dots QDs . So, the second sensor is Carbon quantum dots CQDs (typical size <10nm). That is prepared by hydrothermal carbonization and uses curcumin with citric acid and thiourea to produce these carbon quantum dots. So, such as new curcumin has limitations in clinical studies because of its stability, low water solubility, and adsorption. So, to improve the properties of curcumin and use nanostructured material carriers and to enhance Curcumin availability. This sensor is very selective to determine BR and very sensitive.  

   In this study, a copper(II) complex with lidocaine ([Cu(LC)2(H2O)2](NO3)2) was synthesized and characterized using UV-Vis spectroscopy, elemental analysis, and FT-IR. The complex's potential as an improved drug was explored through its effects on MCF-7 breast cancer cells, where it demonstrated significant cytotoxicity, particularly after 72 hours, with an IC50 value of 145.15 ?g/ml. The interaction between the copper(II) complex and calf thymus DNA (ct-DNA) was investigated using multi-spectroscopic methods and molecular docking in a physiological buffer. The complex binds to ct-DNA via groove binding, with the formation being driven by hydrogen bonds and van der Waals forces, as confirmed by both experimental and docking studies. Additionally, the binding of the complex to human serum albumin (HSA) was examined using absorption, fluorescence emission, and molecular docking techniques. The results indicated strong binding through a static quenching mechanism, with hydrogen bonds and van der Waals interactions playing a key role. The binding site was identified as Sudlow's site 2 within domain III of HSA. These findings highlight the potential of the Cu(II)-lidocaine complex in drug development, particularly for cancer therapy, and provide insights into its interaction with biomolecules such as DNA and HSA. Keyword: Copper(II) complex; Lidocaine; Cytotoxicity; Calf thymus DNA (ct-DNA); Human serum albumin (HSA); Spectroscopic analysis

A new Cu(II) complex; [Cu2(PHT)2(ETA)2].3H2O in which phenytoin was synthesized and characterized by FT-IR and mass techniques. The interactions of the [Cu2(PHT)2(ETA)2].3H2O complex with calf- thymus DNA (ct-DNA) and human serum albumin (HSA) were investigated using different spectroscopic methods. The fluorescence and UV absorption spectroscopy indicated that the complex interacted with ct-DNA via partial (intercalate and groove) binding mode. The binding constant was 3.88×104 mol-1. The fluorimetric studies showed that the reaction between the complex and ct-DNA is hydrogen bonds (?H < 0, ?S < 0). In addition, the interaction of [Cu2(PHT)2(ETA)2].3H2O complex with HSA was studied. The experimental results of fluorescence showed that the quenching of the emission of HSA by the complex is a result of the static quenching mechanism. The thermodynamic parameters indicated that hydrophobic forces played major roles in the binding process of [Cu2(PHT)2(ETA)2].3H2O complex to HSA. The absorption spectra of HSA showed that the increasing of Cu(II) complex led to the formation of the new complex between HSA and Cu(II) complex and change in protein conformation. A new Cu(II) complex; [Cu2(PHT)2(ETA)2].3H2O in which phenytoin was synthesized and characterized by FT-IR and mass techniques. The interactions of the [Cu2(PHT)2(ETA)2].3H2O complex with calf- thymus DNA (ct-DNA) and human serum albumin (HSA) were investigated using different spectroscopic methods. The fluorescence and UV absorption spectroscopy indicated that the complex interacted with ct-DNA via partial (intercalate and groove) binding mode. The binding constant was 3.88×104 mol-1. The fluorimetric studies showed that the reaction between the complex and ct-DNA is hydrogen bonds (?H < 0, ?S < 0). In addition, the interaction of [Cu2(PHT)2(ETA)2].3H2O complex with HSA was studied. The experimental results of fluorescence showed that the quenching of the emission of HSA by the complex is a result of the static quenching mechanism. The thermodynamic parameters indicated that hydrophobic forces played major roles in the binding process of [Cu2(PHT)2(ETA)2].3H2O complex to HSA. The absorption spectra of HSA showed that the increasing of Cu(II) complex led to the formation of the new complex between HSA and Cu(II) complex and change in protein conformation.    A new Cu(II) complex; [Cu2(PHT)2(ETA)2].3H2O in which phenytoin was synthesized and characterized by FT-IR and mass techniques. The interactions of the [Cu2(PHT)2(ETA)2].3H2O complex with calf- thymus DNA (ct-DNA) and human serum albumin (HSA) were investigated using different spectroscopic methods. The fluorescence and UV absorption spectroscopy indicated that the complex interacted with ct-DNA via partial (intercalate and groove) binding mode. The binding constant was 3.88×104 mol-1. The fluorimetric studies showed that the reaction between the complex and ct-DNA is hydrogen bonds (?H < 0, ?S < 0). In addition, the interaction of [Cu2(PHT)2(ETA)2].3H2O complex with HSA was studied. The experimental results of fluorescence showed that the quenching of the emission of HSA by the complex is a result of the static quenching mechanism. The thermodynamic parameters indicated that hydrophobic forces played major roles in the binding process of [Cu2(PHT)2(ETA)2].3H

has been investigated. Chapter 1, represents the nature, disadvantages and necessity of removing organic dyes from wastewater and different purification method specially adsorption. Chapter 2, reports the preparation of pristine and Fe doped ZIF-8 and their application in removal of organic dyes (brilliant green and malachite green) from aqueous solution. Herein, to improve the removal performance of the ZIF-8, a series of Fe-doped zeolitic imidazolate framework-8 (Fe-ZIF-8) adsorbents were fabricated by doping Fe ion into the ZIF-8 and mass ratios of the ZIF-8/Fe materials were optimized. Characterizations of materials were carried out by the X-ray diffraction (XRD), Fourier transform infrared (FTIR), N2 adsorption/desorption isotherms, field emission scanning electron microscope (FESEM), energy dispersive X-ray spectroscopy (EDX) and X-ray photoelectron spectroscope (XPS). The dyes removal performance was evaluated based on various experimental parameters including adsorbent dosage, pH, ionic strength, initial dye concentration and contact time. The results showed that pH and salinity had a small effect on the adsorption process of adsorbents, thus providing a possibility for practical application in water purification. The kinetic data were fitted to pseudo-first- and pseudo-second order, Elovich, external and intraparticle diffusion models. It was elucidated that the limiting stages of BG and MG adsorption were controlled by chemical (as confirmed by the regression correlation coefficient of pseudo-second order) and mixed interaction (intraparticle and external) diffusion. The isotherm data were adjusted to the Langmuir, Freundlich and Temkin. The adsorption of dyes onto the ZIF-8 and Fe-ZIF-8 was consistent with the Langmuir model, indicating monolayer adsorption and the maximum adsorption capacity of the ZIF-8 and Fe-ZIF-8 was found to be 1209.88 mgBG/g, 2941.48 mgMG/g, 2744.40 mgBG/g, and 2737.62 mgMG/g, respectively. In this regard, the Fe doping extremely enhanced the adsorption capacity of ZIF-8 toward BG and synergistically promoted the BG removal kinetic. The large adsorption capacity of triphenylmethane dyes on ZIF-8 might be attributed to ??? stacking interaction. The outstanding adsorption capacity of BG could be ascribed to the high surface area and large pore volume of Fe-ZIF-8 as well as the synergetic effects including surface complexation and ?-? interactions.   

   In recent years, electrochemical methods with the help of modified electrodes have become widely popular as simple, cheap, and accurate methods with high sensitivity in measuring drugs. This thesis presents the development, electrochemical characterization, and analytical application studies of two voltammetric sensors developed for the widely used drug Naproxen (NAP). In this thesis, low-cost electrode modifiers developed from anion-doped transition metal compounds and their composites with carbon nanotubes have been investigated. The thesis is divided into three chapters.

   Photooxidation of sulfides to sulfones and photooxidative desulfurization with H2O2 in the Presence of MOF-808 Visible light-induced photocatalysis is a promising way for green chemistry goals due to efficient utilization of solar energy. Recently, metal–organic frameworks (MOFs) have attracted increasing attention in the field of photocatalysis. In comparison with traditional metal oxide semiconductors, MOFs have many advantages, such as high specific surface area, rich topology and easily tunable porous structure.   In first section, the successful synthesis of MOF-808 is presented. The structure of the as-prepared MOF-808 was characterized by X-ray diffraction (XRD), N2 adsorption–desorption, Field emission scanning electron microscopy (FESEM), Energy dispersive X-ray (EDX) mapping analysis, Fourier transform infrared spectroscopy (FTIR), and Thermogravimetric analysis (TGA). MOF-808 was used as a photocatalyst for the oxidation of sulfides to sulfones in the presence of H2O2 under visible light with high selectivity. Furthermore, the system exhibited excellent performance for the oxidation of dibenzothiophene to the corresponding sulfone. Photooxidation of sulfides to sulfoxides with H2O2 in the Presence of NH2-MIL-101(Fe) In this section, NH2-MIL-101(Fe) is fabricated through a general facile strategy. Then, oxidovanadiumIV acetylacetonate ([VO(acac)2]) was immobilized successfully into the NH2-MIL-101(Fe) framework (NH2-MIL-101(Fe)/VO(acac)2). The resulting nanomaterials were characterized by several techniques. NH2-MIL-101(Fe)/VO(acac)2 subsequently tested for its photocatalytic activity in the selective photo-oxidation of sulfides. The NH2-MIL-101(Fe)/VO(acac)2 photocatalyst provided up to 98% sulfide conversion with over 99% selectivity for sulfoxide.

هدف اصلي اين پايان نامه افزايش شار آب، كاهش شار نمك معكوس و حذف رنگ با استفاده از غشاهاي PES اسمز جلويي سنتز شده است. در بخش اول، غشاهاي PES/CMK-5/EDTA FO با روش غشاي ماتريس مخلوط (MMM) با استفاده از نانوذرات CMK-5/EDTA اصلاح شدند. براي مشخص كردن غشاي اصلاح شده، ميكروسكوپ الكتروني روبشي (SEM)، ميكروسكوپ نيروي اتمي (AFM)، بازتاب كامل مادون قرمز تبديل فوريه (ATR-FTIR)، طيف‌سنجي اشعه ايكس پراكنده انرژي (EDX) زاويه تماس آب (WCA) و اندازه گيري تخلخل انجام شد. تصاوير SEM منافذ انگشت مانند را در مقايسه با غشاهاي PES برهنه نشان دادند. همچنين، تصاوير AFM نشان داد كه افزودن نانوذرات CMK-5/EDTA به ماتريس پليمري به طور مثبت زبري سطح را كاهش داد و سطح غشاي بهينه به طور قابل توجهي صاف شد. بيشترين شار آب و كمترين مقدار شار نمك معكوس در غشاي ماتريس مخلوط مربوط به غشايي با محتواي 1 وزني بود. % CMK-5/EDTA    (هنگامي كه از 2 مولار Na2SO4 به عنوان محلول كشش استفاده شد، شار آب = 31.8 LMH و شار نمك معكوس = 24.1 gMH بود). شار آب در كودها به صورت محلول هاي كششي به ترتيب (NH4)2SO4>K2SO4>KCl كاهش يافت كه با توجه به فشار اسمزي توجيه شده است. با وجود فشار اسمزي يكسان براي محلول هاي كششي Na2SO4، (NH4)2SO4، و K2SO4، شاهد روند كاهشي شار آب بوديم كه ممكن است به دليل شعاع يوني Na+، NH4+ و K+ باشد. شعاع يوني Na+، NH4+ و K+ به ترتيب 0.117 نانومتر، 0.148 نانومتر و 0.149 نانومتر است. (NH4)2SO4 به عنوان محلول كشش بيش از 95 درصد حذف رنگ راكتيو Blue 5 را نشان داد كه عملكرد بالاي كودها را نشان مي دهد. بخش دوم غشاهاي اصلاح سطح را توسط پليمر PAT سنتز شده تهيه كرد. غشاي اصلاح شده با 3 وزن. درصد پليمر PAT (M3) بهترين عملكرد را نشان داد. هنگامي كه از 2 مولار Na2SO4 به عنوان محلول كشش استفاده شد، شار آب براي اين غشاء 26.5 LMH بود، و شار نمك معكوس 7.0 gMH بود.

      First of all, thanks God for countless blessings all through my life. Without his assistance, no work was possible. There is no doubt that no one can complete his dissertation without a good deal of help along the way and this thesis is certainly not an exception. I would like to express my sincere thanks to my supervisor, Dr. Kiumars Bahrami, who encouraged and guided me to finish this thesis. I don't think I can fully express my sincere gratitude and I am always indebted to him and I wish him health and success. I am also very grateful to the members of my thesis committee who read my thesis.

  ulfite is widely

  The main goalof this thesis is to modify the surface of kappa-carrageenan (?-Car)-basedpolysaccharide using acidic and basic functional groups as efficient catalystsin organic reaction synthesis.   In this regard, in the first study, theacid-basic catalyst was synthesized in three steps. Due to the availablehydroxyl (-OH) groups on the surface of ?-Car, it can be easily modified.Initially, the hydroxyl groups were converted into appropriate leaving groupsusing 4-toluene sulfonyl chloride. Next, metformin was integrated into itssurface via a nucleophilic substitution mechanism. Finally, its surface wasmagnetized by Fe3O4 nanoparticles (M  ). The introducednanocomposite was characterized by various techniques, such as FT-IR, VSM,FE-SEM/EDS, TGA, and XRD. The resulting nanocatalyst showed significant activityin multicomponent reaction for the synthesis of dihydropyrano[2,3-c]pyrazolewith an efficiency of 94%.In the secondstudy, the Fe3O4@Carr-PGly-SO3H catalyst was prepared and identified by theabove techniques. The performance of the prepared nanocatalyst has been examinedin synthesis of 1-amido alkyl-2-naphthols derivatives and the conversion offructose to 5-hydroxymethylfurfural.Interestingly,as-prepared catalytic systems can be easily separated by an external magnet and used five times without a significant decrease in theiractivities. Also, due to the presence of sulfur groups onthe surface of the second catalyst, it showed significant activity againstGram-positive (Staphylococcus aureus) and Gram-negative (Escherichiacoli) strains.

In this study, different mixed metal oxides, ZnxMgyFe(3-x-y)O4,with different values of x and y were synthesized by co-precipitation methodfrom chloride salts of iron, zinc, and magnesium. The synthesized samples werecharacterized by X-ray diffraction (XRD) and ultraviolet-visible diffusereflectance spectroscopy (UV-Vis DRS). Coating of ZnxMgyFe(3-x-y)O4-alkyd-basedformulations on mild steel substrates were used for corrosion analysis in 3.5w.t.% of NaCl solution. The surface response method study model(RSM) were used to optimize the coating effect on the corrosion rate. Also, theCCD design model, central composite design, was used and each factor wasexamined at 5 levels. The results showed that ZnxMgyFe(3-x-y)O4mixed metal oxides will be considered as anticorrosionadditives in protecting metal substrates. Key words: Corrosion, electrochemical impedance spectroscopy, design of experiments,mixed metal oxides.  

  In this study, the adsorption of Direct Red 23 (DR23)molecules as a color agent on metal-organic frameworks (MOFs) UiO?66, UiO?66-NH2,and HKUST-1 as absorbents were investigated. MOFs based on zirconium (Zr) metal(UiO) have shown a good adsorption capacity and after the adsorption process,they maintained their stability and had the ability to be reused, whichindicates the stability of these nano absorbents in the process of recovery andit is reusable. Compared to the UiO-66-NH2 adsorbent, the UiO-66nano-adsorbent showed a higher removal efficiency and adsorption capacity,which can be attributed to its larger pore size and higher surface area. HKUST-1nano-adsorbent based on copper (Cu) metal showed higher removal ability thanadsorbents based on Zr. These nano-adsorbents have been identified andinvestigated by various techniques such as scanning electron microscopy(FE-SEM), transmission electron microscopy (TEM), thermal gravimetric analysis(TGA), powder X-ray diffraction (PXRD), and infrared spectroscopy. (FT-IR).

   In this work, CiE/CPES mixed matrix membrane was synthesized by phase inversion method, which considered two anti-fouling and antibacterial properties. By combining CPES and CiE, both anti-fouling and antibacterial properties were significantly improved in CiE/CPES nanofiltration membrane. In order to characterization of modified membrane, SEM, AFM, ATR – FTIR, WCA and porosity measurement were performed. SEM images showed wider finger-like pores compared to unfilled CPES membrane. AFM images exhibited that the addition of CiE to polymer matrix had a positive effect on reducing the surface roughness and the surface of CiE/CPES membranes at all weight percentages of CiE has been significantly smoothed. BSA used as foulant to evaluate the anti-fouling properties of synthesized membranes. The results showed excellent self-cleaning properties (more than 95%) in all weight percentages of CiE, which indicates the successful embedment of CPES in the membrane. Also, fouling resistance parameters like Rm, Rc, Rp and Rt were evaluated and the results showed improved performance of mixed matrix NF membrane in anti-fouling properties. To confirm the antibacterial properties of CiE, agar diffusion test was investigated. A clear large halo around the CiE was observed for both model bacteria. The average halo radius was 50.98 mm for E. coli and 52.84 mm for S. aureus, which showed better performance compared to other routine studies. In order to check the antibacterial performance of membranes, bacteria suspension immersion test and SEM analysis were investigated. The results showed a significant reduction of bacteria on the surface compared to the control sample, which confirms the excellent performance of CiE in the membrane. To measure the separation performance of the membranes, the BTW rejection was evaluated. The results provided very good efficiency in BTW purification.

  The main purpose of thisthesis is modification of PES-based membrane using TiO2-based photocatalystto ameliorate performance and mitigation fouling of nanofiltration membrane. Inthis regard, two techniques blending and UV-grafting were applied and comparedto modify the matrix and the surface of the PES membrane using L-Lysine (C, Ncodoped)-TiO2/WO3 nanophotocatalyst. The blendedphotocatalytic membranes with four various ratios of nanophotocatalyst (0, 0.1,0.5 and 1 %) were fabricated. Also, the surface modified membranes with fourvarious ratios of nanophotocatalyst (0.01, 0.03, 0.05 and 0.07 wt. %) wereprepared. The modified membranes were characterized by ATR-FTIR, EDX, SEM, AFM,water contact angle, porosity and mean pore radius analysis. All photocatalyticmembranes indicated significant improvements compared to the bare membrane. Amongthe blended membranes and surface modified membranes, BM-2 with 0.5 wt. % andSM-2 with 0.03 wt. % of nanocomposite were selected as the optimal membranes. Theblended membrane was indicated great performance of high pure water flux (PWF)(50.84 kg/m2.h) and high flux recover ratio (FRR) (85.25%).Theresults were confirmed by lower water contact angle (47.1 ? for BM-2 versus 63.4 ? for M-0), SEM image, and roughness parameters. Thesurface modified membranes were revealed better antifouling capability(FRR=96.96%, Rr=65.04%, Rir=3.04%) despite a slightly PWF(49.65 kg/m2.h) lower than the blended membranes. This resultsoriginate from the change in the chemistry of membrane surface that isconsistent with AFM analysis (smoother surface) and water contact angle (higherhydrophilicity=42.6 ?). In order toinvestigate photocatalytic capability of the modified membranes, Methyl red (MR)dye solution (50 ppm) was filtered under visible light irradiation and alsodark condition. The UV-grafted modified SM-2 membrane indicated higherefficiency of dye removal under visible light irradiation (99.01%) versus darkcondition (90.55%). Consequently, the SM–2 membrane with high PWF, excellentantifouling properties and high photocatalytic capability was selected as thedesirable membrane. Accordingly, the reproducibility of the SM-2 was evaluatedby six continuous cycles of MR solutions. The permeation flux and dye removalduring six cycles of filtration for the SM-2 membrane represented the morestable trend in comparison with the M-0 membrane. Finally, filtrationprocess modeling and optimization using two independent numerical variables(feed COD concentration (C, mg/l) and working pressures (P, bar)) and onecategorical variable (effect of visible light irradiation) were performedthrough central composite design (CCD) and  response surface methodology (RSM) models for the biologically treatedbaker's yeast . To assess the filtration performance, four process responsesincluding flux (Kg/m2.h), FRR (%), dye removal efficiency (%), and COD removalefficiency (%) were measured and calculated. The results clearly indicatedpositive effect of light irradiation on photocatalytic membrane performance interms of evaluated responses. Furthermore, the feed COD concentration indicatednegative effect on amelioration of membrane performance. The increasing ofworking pressures had a desirable effect on permeation flux of optimalmembrane. However, the low efficiency of the dye removal and COD removal wasfound at high operating pressures. The optimal conditions to achieve the bestphotocatalytic membrane performance were predicted at feed COD concertation (C)of 649.1 mg/l and working pressure (P) of 4.44 bar under visible lightirradiation. According to results, the experimental data indicated a goodagreement with those predicted by central composite design (CCD) optimizationwith an error of less than 10 %.

   In this study, molecular dynamics simulations for interactions between anion and cation of two cationic ionic liquid ions (1 and 6 bis (3-methylimidazolium-1-yl) hexane) with ionic liquid anions (bisfluoromethyl sulfonylimide) in the pure state, in the presence of Graphene capacitor plates have been investigated in the presence of oxide graphene plates in different states and in the presence of graphene plates containing lithium atoms in different states. To perform the simulation, the molecules were first plotted by Gaussian software and then optimized by Gaussian software using the B3LYP method and the 6-31G base set (d, p). The results of quantum calculations showed that there is a strong interaction between cation and anion. Using the OPLS force field, simulations were performed in two sets of NVT-NPT to determine the structural and dynamic properties of dual-ion ion fluid with nanosheets (as a capacitor). Using simulation, density, temperature, total energy, van der Waals, Colombic and radial distribution function diagrams, MSD and the diffusion of ionic liquid molecules on the surface of graphene oxide valithium capacitor plates have also been calculated. The results of the radial distribution function (RDF) show that the adsorption between ionic liquid molecules on the surface of graphene oxide and lithium capacitors is affected by oxygen and lithium atoms. Also, the results of MSD and RDF indicate that the added atoms (oxygen) And lithium) play an essential role in the structural and dynamic properties of these molecules. MSD results showed that the penetration of ionic liquid molecules with lithium graphene capacitor plates was greater than the penetration of molecules with oxidized graphene capacitor plates

  Given that global warming hasbecome a serious problem all over the world, the preservation of renewable andsustainable energy sources is vital. To get to these purposes, the developmentof innovative technologies, such as microbial fuel cells (MFC), has gained muchattention over recent years. The new technology is useful and caused bybenefits of power generation and wastewater treatment in time. At the firstwork of this study, the novel sulfonated polyethersulfone/polyurethane(SPES/PU) composite membranes were fabricated and used in the MFC system. Thepower generation and fabrication cost were two important factors in MFCsystems. Polyurethane polymer (PU) is cost-effective and conductive polymerthat can be used in MFCs. The hybrid SPES/PU membrane was fabricated in differentconcentrations of PU polymer (10, 30, and 50 wt.%). By addition of PU polymerup to 30 wt. %, the proton conductivity of the membranes was significantly increasedwhich leads to an increase in power generation.   The obtained cross-sectional SEMimages indicated that, the created finger-like pores for the hybrid SPES/PUmembranes were wider than bare SPES membranes. AFM images represented that,membranes with smoother surface has greater antifouling properties. The wateruptake of the SPES membrane was gradually decreased after the addition of PU, dueto reduction in loaded sulfone groups in the membrane casting solution. Thewater contact angel (WCA) measurements indicated lower hydrophilicity of thehybrid SPES/PU membranes related to the bare SPES membrane. Oxygen permeabilitywas measured by DO meter. The hybrid SPES/PU membrane with 30 wt. % of PU showedlower oxygen permeability and resulted in higher coulombic efficiency. Inaddition, the obtained results indicated that, the 30 wt. % of PU with 70 wt. %SPES showed the best performance in MFC. The power generation and water uptake of the SPES70%/PU30% membranehad to improve. In the second work, the SPES/PU membrane decorated withsynthesized nanoparticle were fabricated to improve the performance of MFC. The modified membrane SPES70%/PU30%/N.P1%had the highest power generation and coulombic efficiency related to bare SPESmembrane and SPES70%/PU30% membrane. Asparagine decorated with mixed metaloxide (Fe, Mn, Cr) as nanoparticle, was added into the casting solution tomodify hybrid SPES70%/PU30% membrane. Five different composition ofnanoparticles (0.1, 0.3, 0.7, 1, 1.5 wt. %) were added into the castingsolution to fabricate the membranes.   Thesurface hydrophilicity of the modified membranes was improved due to the loadedfunctional groups of asparagine (-NH, -COOH, -NH2) in the nanoparticle. However, the highercontent of nanoparticle-based on asparagine (> 1%) in the casting solution, willdecrease the membrane performance due to the agglomeration of nanoparticles in thepolymer matrix. The synthesized proton exchange membranes (PEMs) werecharacterized by FTIR spectroscopy, SEM, EDX, AFM, water uptake, WCA, andoxygen permeability. The performance of the prepared membranes (bare SPES andSPES70%/PU30%) were examined in a dual-chamber MFC for wastewater treatment andpower generation. The results indicated that, the 1wt. % nanoparticle showed thebest performance comparing to the other membranes.  

   AbstractIn wastewater treatment, a variety of efficient issues such as theeco-friendly and cost-effective nanomaterials have been developed to have theunique functionalities for the potential decontamination of industrial effluents,surface water, ground water and drinking water. Amongorganic contaminants, the dyes are considered to be the serious pollutants dueto their toxicity. Conventional water treatment processes are very diverse andinclude physical decolorization techniques (such as, sedimentation, filtration,adsorption, and reverse osmosis), chemical decolorization techniques (such as,neutralization, recovery, chemical oxidation and ion exchange methods), andbiological decolorization techniques.Among the various kind of photocatalytic semiconductors, the metaltungstates have grabbed the considerable attention. In this research, the binary nanocomposite of cobalttungstate/reduced graphene oxide hasbeen synthesized by the hydrothermal method. One of the problems that limited the use of thesenanoparticles in the photocatalyst process is the rapid recombination ofelectrons and hole. Therefore, present research has focused on the modification of cobalt tungstate/reduced graphene oxideby adding nickelhydroxide. The results showed that the structure of the Co/Ni/RGO had asuitable photocatalytic activity in the destruction of the direct red 16(DR16). The maximum photodegradation efficiency of DR16 were obtained at concentration of 5 ppm, pH of solution,catalyst loading 2 g/L and irradiationtime 60 minutesconditions.   The catalyst was foundto be reusable, even after several runs and its catalytic activity was almostthe same as that of freshly used catalyst. The amount of the recovered catalyst(wt.%) was measured after each run. The results showed that weight losses ofthe catalyst during the operation was negligible. The synthesized photocatalystwas characterized by using the Fourier transform infrared, scanning electronmicroscopy, X-ray diffraction, Transmission electronmicroscopy, X-ray photoelectron spectroscop, electron dispersive X-ray, diffuse reflectance spectra, andphotoluminescence.

  In thisdissertation, we synthesize a number of anti-corrosion composites using bentonite, which is a natural clay with a soft texture and is capable of exchanging cations, as well as cerium phosphate, which has an inhibitory role. We use scanning electron microscopy, Fourier transform infrared spectroscopy, and induced plasma optical emission spectroscopy to describe the fabricated specimens and analyze them. Also, the anti-corrosion performance of the samples has been proven by electrochemical impedance spectroscopy and salt mist testing, and the results show that increasing this composite to epoxy coating has significantly increased the corrosion resistance of the coating, which is better than epoxy coatings. As a result, new, inexpensive pigments with special applications were synthesized on a laboratory scale using simple and efficient methods. In this dissertation, we synthesize a number of anti-corrosion composites using bentonite, which is a natural clay with a soft texture and is capable of exchanging cations, as well as cerium phosphate, which has an inhibitory role. We use scanning electron microscopy, Fourier transform infrared spectroscopy, and induced plasma optical emission spectroscopy to describe the fabricated specimens and analyze them. Also, the anti-corrosion performance of the samples has been proven by electrochemical impedance spectroscopy and salt mist testing, and the results show that increasing this composite to epoxy coating has significantly increased the corrosion resistance of the coating, which is better than epoxy coatings. As a result, new, inexpensive pigments with special applications were synthesized on a laboratory scale using simple and efficient methods. In this dissertation, we synthesize a number of anti-corrosion composites using bentonite, which is a natural clay with a soft texture and is capable of exchanging cations, as well as cerium phosphate, which has an inhibitory role. We use scanning electron microscopy, Fourier transform infrared spectroscopy, and induced plasma optical emission spectroscopy to describe the fabricated specimens and analyze them. Also, the anti-corrosion performance of the samples has been proven by electrochemical impedance spectroscopy and salt mist testing, and the results show that increasing this composite to epoxy coating has significantly increased the corrosion resistance of the coating, which is better than epoxy coatings. As a result, new, inexpensive pigments with special applications were synthesized on a laboratory scale using simple and efficient methods.

Design and preparation of a novel photocatalyst, based on polymethylhydrosiloxane (PMHS) was reported. To investigate the straightforward preparation of PMHS-PEG-xT-PW, different characterization methods including FTIR, XRD, FESEM, UV-Vis DRS, EDX, PL, and EIS were utilized. The prepared photocatalyst was used for the photocatalytic degradation of Rhodamin B (RhB) under incident visible light irradiation and also efficiency of the catalyst was examined under sun light irradiation. To study the efficiency of this research for the photodegradation of RhB, the effect of different crucial parameters such as time of illumination, catalyst loading, RhB concentration, pH of the solution, reusability function of the catalyst and scavenger experiments were checked. Trapping tests showed that the photogenerated O2•- and 1O2 are the main active species involved in the photocatalytic process. Photoactivity of glass coated PMHS-PEG-xT-PW were also investigated in photodegradation of the RhB which showed about 90% dye removal after 4 h. Thus introduced photocatalyst showed excellent activity in suspension and fix bed reactor. This inorganic based polymer can not only extend the absorption wavelength range of TiO2 but also consequently increase life-time of excited electron and hole with an appropriate viscosity for casting, which improve the photocatalytic efficiency of the photocatalyst in fix bed reactor too. Stability and reproducibility of coated film were also evaluated. The charge transfer resistance was also decreased compare with bare TiO2 which was proved by Nyquist and Bode plots.

امروزه رسيدن به پاسخ در زمان بسيار كم و در محيط مورد نظر از اهميت الاي برخوردار است. سنسورها اين ويژگي را دارند. كه در زمان بسيار كوتاه و در محيط مورد نظر پاسخ لازم را بدهند. علم شيمي نيز مانند ديگر علوم در سيطره سنسورها قرا گرفته است. اين سنسور ها در شيمي انواع مختلفي دارند كه همه آن ها در يك ويژگي مشترك هستن وآن پيگيري تغيرات ويژگي مورد بررسي است. نوعي خاصي از سنسورهاي شيمي كه تغيرات خواص الكتريكي گونه مورد پيگيري   را دنبال ميكند را سنسورهاي الكتروشيميايي مينامند. سنسورهاي الكتروشيميايي داراي ساختاري ساده براي اندازه گيري گونه هاي مختلف مثل يونها،مولكول ها،آلوادگي هاو داروها   مثل ديكلوفناك و...استفاده مي شوند. انچه اهميت دارد طراحي يك سنسورمناسب براي گونه مورد نظر است .اين كار با كمك نانوذرات مختلف براي افزايش سيگنال الكتريكي و همچنين گزينش پذير كردن سيگنال گونه مورد نظر استفاده مي شود. ما در اين ساختارها از نانوذرات كربني براي افزايش سطح و همچنين افزايش سيگنال الكتريكي استفاده كرديم. از كاربرد ديگر نانوذرات اين است كه مي توانند به عنوان يك اتصال دهنده مانند كوانتوم دات ها استفاده شوند. اگر درساختاار سنسورها از يك جز زيستي استفاده شود به آن ها بايوسنسورگفتتهه مي شود و اگر اين جز يك رشته اي DNAباشد ان را اپتاسنسور((aptasensorگويند.براي اندازه گيري كوكايين و سالمونلا دو اپتاسنسور الكتروشيميايي طراحي شد. اين اپتاسنسور داراي حساسيت بالاو گزينش پذيري در تشخيص كوكايين و سالمونلا بودند. در اين كار از الكترود ITO  استفاد شد براي افزايش سطح و همچنين تثبيت كوالانسي رشته اي DNA  سطح الكترود را باكمك روش تبخير گرمايي توسط طلا اصلاح كرديم. در نيتيجه اين كار و با تغيرات غلطت گونه جريان ثبت شده تغغير مي كند با ايجاد منحني كاليبراسيون پي به غلظت گونه در نمونه هاي مورد بررسي شديم. همچنين گزينش پذيري اپتاسنسور را در حضور گونه هاي مشابه بررسي كرديم و نتايج حاصل نشان دهنده كارايي بالا اپتاسنسور هاي طراحي شده بود.  

A green and efficient arginine sulfonic acid Arg-SO3H for the synthesis of ?,?´-bis(substituted-benzylidene)cycloalkanone  simple and efficient method for the synthesis of ?,?´-bis(substituted-benzylidene)cycloalkanone derivatives from cyclohexanone or cyclopentanone by the condensation of various aromatic aldehydes, using cheap and readily available Arg-SO3H as a acidic ionic liquid catalyst. This simple procedure is efficient and can be applied to the synthesis of a wide variety of ?,?´-bis(substituted benzylidene)cycloalkanone in excellent yields.      Synthesis of   2-Substituted Benzimidazoles catalyzed by Arg-SO3H as a powerful bronsted acidic ionic liquid  A novel efficient method for the selective synthesis of 2-substituted benzimidazoles is described through condensation reaction of o-phenylenediamines with a wide rang of   aromatic aldehyde substrates using Bronsted acidic ionic liquid arginine sulfonic acid Arg-SO3H as a reusable catalyst under metal-free conditions at ambient temperature. Notably, is the efficient catalyst for good to excellent yields of the corresponding products (up to 97%). In addition, catalysts are recycled at least five times without significant loss in activity.  

  The densities and viscosities of binary mixtures of morpholine +2-methylcyclohexanol have been measured over the entire range of composition at the various temperatures T = (293.15 to 313.15) K and at atmospheric pressure. From these measurements, the excess molar volumes have been calculated too. In liquid phase, the molecular dynamics simulations have been performed and used to calculation of the densities and radial distribution functions of the mixtures with different mole fractions at 298.15 K and 1atm. For these mixtures, using molecular dynamics simulation and quantum calculations, the structural and dynamical hydrogen bonding interactions are considered too. These technics are used to determine the hydrogen-bonded networks formed by morpholine and 2-methylcyclohexanol mixture. The most stable geometry of pure solvents and their mixtures were studied using the density functional theory (DFT) in gases phase. In this paper, the Force Field (OPLS) is used. It can be concluded that the experimental, quantum mechanics and simulations results are in agreement with each other.

In this research, a low-cost disposable colorimetric microfluidic paper-based analytical device (?PAD) was developed for determination of nitrite and nitrate species in water. Here we used a novel and cheap technique for fabricating ?PAD by using Whatman filter paper (No. 1). Nitrite was determined directly by the Griess reaction based on reaction of nitrite with a primary aromatic amine (e.g. sulphanilamide) under acidic conditions to form a diazonium salt which further reacts with an aromatic compound containing an amino group (e.g. N-(1-naphthyl)-ethylenediamine dihydrochloride) to form an intensely colored azo dye. Nitrate could not be detected directly and must be reduced to nitrite first. This reduction step was carried out on a hydrophilic channel of the ?PAD using a reductant. We compared the effect of Z   and ZnMPs as reducing agent and found that Z   was the best reducing agent for reducing nitrate to nitrite on reduction channel of the paper.

Recently, inorganic pigments have become a subject of extensive scientific investigation. In the synthesis of these pigments an optimal, uniform particle size is important because it influences gloss, hiding power, tinting strength, and lightening power. Silica can be easily and controllably made with spherical morphology from the nano- to micrometer size. If the silica spheres are coated with layers of pigments, a kind of composite pigment material with spherical morphology will be obtained, and the size for the pigment particles can be controlled by size of the silica. Furthermore, because silica is cheaper than most pigments, these composite pigments will be cheaper than the pure pigments per unit mass. Organic coatings are employed in order to protect the metal structures against corrosion. The coatings act as physical barrier between the metal surface and the corrosive environment restricting the corrosive species diffusion into the metal surface. However, the electrolyte permeation into the coating matrix causes coating damage and creation of pores. This means that the degraded coating could not provide long term corrosion protection properties. Therefore, different kinds of anticorrosive pigments can be added to the coating matrix to improve its anticorrosion properties. The corrosion protection properties of the pigments depend on the chemical nature, shape and size of the pigments. Silica and silicate materials have also shown to have potentially interesting anti-corrosive properties. Therefore, in this thesis, we used different silica sources, including calcium silicate, rice husk ash, nano silica and aerosil silica and aims to synthesize pigments containing CoWO4 and CoAl2O4 for paints intended for corrosion protection of steel  

    The densities of the ternary system were measured at different temperatures from   ( 293.15-313.15) K and were used a vibrating u-tube densimeter. The data were used to calculate apparent molar volumes (V?) properties. Molar volume calculated of the experimental data is calculated to analyze the behavior of the mixtures. The values of apparent molar volumes for the systems was fitted with the Redlich-Meyer equation and also the apparent molar volumes was calculated at infinite dilution (V°?). Our measured data and results indicate that there is negative transfer volumes of [Bmim][BF4] from water to the aqueous salts (LiCl,LiBr,LiNO3) solutions. So with the use of the seconed derivative of limiting apparent molar volumes with respect temperature we showed that the studied Ionic Liquid in experiment is structure maker. Also, by using UV Spectroscopy, the type of interactions and their amount have been evaluated. For This Work we used a HP UV Visible Spectrop.The UV Spectroscopic spectra are used as evidence of the correctness of the results obtained from the research.

  In this research, a green and simple preparation method for carbon dots was presented using Crane as a natural source without the need for surface and oxidant passivation agents. The production yield of carbon dots was 13.72% (w / w). The formation of carbon dots with an average size of 9 nm was confirmed by TEM (Transmition Electron Microscopy). Amorphous structure of CDs were confirmed by the X-ray diffraction spectrum (XRD). FTIR spectrometery showed the presence of carbonyl, hydroxyl, carboxylic acid groups and carbon double on the surface on carbon dot. The absorption spectrum of carbon dots with maximum at 215 and 288 nm were recorded.In the second research, a simple and cost effective method for spectrophotometric determination of Fe (?) based on the interaction with Synthesized carbon dots is proposed. The behavior of various factors which affect the reaction i.e. concentration of carbon dots and pH were investigated by central composite design (CCD). Calibration curve in two concentration ranges   at 1×10-6- 9×10-6 M and 1×10-5- 9×10-5 M was linear at the wavelengths of 320 and 325 nm, respectively. This method was used for determination of Fe3+ in tap water, Well and Kimia mineral water. Relative standard deviation (RSD) and relative error (RE) were found to be less than 10% for the determination of Fe (?) in real samples.In the third research, a simple method for determinations the hydrogen peroxide was proposed   the method is based on after addition of hydrogen peroxide to mixture of Fe2+ and CD. In this method, the sample image is examined using the GetData Graph Digitizer software and the intensity of the colors is determined. Two calibration graphs were obtained in the range of 0.1-1.0 ppm and 1.5- 14.0 ppm. This method was used to determine the hydrogen peroxide in the oxidant cream. RSD and RE were lower than 10% obtained for the determination of hydrogen peroxide in the real sample. In the fourth research, a sensing array based on CD was designed to detect heavy metals using chemometric. In this work, the image analysis method was used. In the first part, samples of Fe3+, Fe2+, Pb2+ and Hg2+ were identified with LDA and QDA methods with 75% and 83% accuracy, respectively. In the second part, in addition to the mentioned metals, Cd2+, Ni2+ and Cu2+ in the well water sample with LDA and QDA were identified with 81% and 95% accuracy, respectively

  In this work, a simple, sensitive, selective and green spectrophotometric method for determination of cefixime was proposed. The method is based on the aggregation and subsequent decrease in absorbance of Ag  . A green approach was employed to synthesis of CDs. Firstly, carbon dots (CDs) were prepared using apple by hydrothermal method and using reducing ability of CDs, Ag   were synthesized. CDs and Ag   were characterized by FT-IR, TEM, XRD and UV-VIS spectrophotometric methods. In order to use the synthesized Ag   for cefixime determination, pH and time were optimized. Maximum decrease in absorbance of Ag   in presence of cefixime was observed at pH=7 and 40 minute. In determination of cefixime, a calibration curve in the concentration range of 1.2-14.8 ppm of cefixime was obtained. Detection limit of the method was 0.6 ppm. The proposed method was successfully applied for determination of cefixime in pharmaceutical samples with RSD and recovery 4.52 and 101 %.

A fast, sensitive, and simple method using magnetic nanoparticles (M  ) coated by tetraethyl orthosilicate(TEOS) and modified with 1,1-Dimethylbiguanide(Metformin), as an adsorbent has been successfully developed for removal of trace amounts of Pb2+, Cd2+ and Zn2+ from distilled water. In first work, we has been synthesized a new magnetic nanoadsorbent by the covalent immobilization of metformin on the surface of Fe3O4@SiO2 nanoparticles. Size, structure and magnetic property of the prepared magnetic nanoparticles (M  ) were studied by scanning electron microscopy (SEM), XRD, Fourier transform infrared spectroscopy (FT-IR) and Vibrating-sample magnetometer (VSM). The ability of the prepared M   for removing heavy metals ions (Pb2+, Cd2+ and Zn2+) from distilled water was studied. The effects of different affecting parameters on the adsorption characteristics of the modified M   were investigated. Kinetic studies showed that the adsorption of Pb2+, Cd2+ and Zn2+ by metformin functionalized magnetic nanoparticle followed pseudo-second-order model, suggesting a chemisorption process. The adsorption processes fit the Langmuir isotherms well with the maximum adsorption capacities of Pb2+, Cd2+ and Zn2+ onto the modified M   were found to be 5.76, 5.47, and 5.06 mg. g?1, respectively. Excellent adsorption capacity of the modified nanoadsorbent together with other advantages such as reusability, easy separation by an external magnetic field, make it suitable adsorbent for removal of heavy metal ions.   In second work, thiol functionalized magnetic nanoparticles were prepared for the removal of ultra-trace amount of Hg2+ from aqueous samples. The modification of Fe3O4@SiO2 was done by the 3-(Trimethoxysilyl)-1-propantiol to prepare Fe3O4@SiO2–Si-(CH2)3-SH nanoparticles. The morphology of this nanoparticle was characterized by scanning electron microscopy (SEM), and FT-IR. The adsorption of Hg2+ ions was examined by batch equilibrium technique. The effect of initial Hg2+ concentration, pH value, eluent concentration and volume, contact time, and coexisting ions on the efficiency of Hg2+ removal have been investigated. The mercury analysis was performed by continuous-flow cold vapor atomic absorption spectrometry (CV-AAS). Each parameter affecting the extraction and removal processes was carried out. The optimum conditions were found to be 55 mg of sorbent, pH of 6.5, 12 min for adsorption time and 10 mL of HCl (0.1 mol L?1)/thiourea (2% w/v) for the desorption of mercury from loaded M  .

  Core-shell structural magnetic molecularly imprinted polymers (magnetic MIPs) with combined properties of molecular recognition and for the controlled release of DEX at a pH of 1.0 (simulated gastric fluid), at a pH of 6.8 (simulated intestinal fluid) and at a pH of 7.4 (simulated biological fluids) were prepared and characterized. The MMIPs were prepared via precipitation polymerization, using Fe3O4 as a magnetic component, Dextromethorphan (DXM) as a template molecule, methacrylic acid (MAA) as a functional monomer and ethylene glycol dimethacrylate (EGDMA) as cross-linker in CHCL3 porogen. Magnetic non-molecularly imprinted polymers (MNIPs) were also prepared with the same synthesis procedure as with MMIPs only without the presence of the template. The adsorption kinetics was modelled with the pseudo-first-order and pseudo-second-order kinetics, and the adsorption isotherms were fitted with Langmuir and Freundlich models. The obtained MMIPs were characterized using scanning electron microscopy (SEM), and Fourier transforms infrared (FT-IR), X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDX), vibrating sample magnetometer (VSM) and Thermogravimetric Analysis (TGA). The performance of the MMIPs for the controlled release of Dextromethorphan was assessed, and the results indicated that the magnetic MIPs also had potential applications in the drug controlled release.

  In this thesis nanocrystalline nanoparticles synthesized based on NaYbF4. Characterization of synthetic samples using Fourier transform infrared transformation techniques (FT-IR), X-ray diffraction (XRD), photoluminescence spectroscopy (PL), scanning electron microscopy (SEM), Braunauer, Emmet, Teller (BET) Analysis Adsorption, inductively coupled plasma spectroscopy (ICP-AES), UV-Visible spectroscopy, Laser Particle Size Analyzer Particles have been investigated. The applications of these samples were studied in the fields of drug delivery and degradation of pollutants and dyes

  In this thesis, two nanocomposites including ccopper phthalocyanine coated with hydroxyapatite and fluorapatite were synthesized. These samples were characterized using Fourier Transform Infrared (FTIR) Spectroscopy, Inductively Coupled Plasma Atomic Emission Spectroscopy (ICP-AES), Laser Particle Size Analyzer, Photoluminescence(PL), Scanning Electron Microscopy (SEM), UV-Vis Spectroscopy and X-ray Diffraction (XRD). The applications of these composites were investigated in drug delivery systems and water dispersible pigments.

 This thesis consists of five sections:·   Synthesis of Fe3O4@SiO2-ZnCl2 Nanocatalyst:A magnetic nanocatalyst of Fe3O4@SiO2-ZnCl2 was prepared by supporting ZnCl2 on silica?coated magnetic nanoparticles of Fe3O4 and prepared by chemical co-precipitation method. This recoverable catalyst was used for the different synthesis. The core?shell nanoparticles were stable and reusable, non?toxic and inexpensive heterogeneous nanocatalyst with great potential applications in organic syntheses.Synthesise of Benzimidazolesa simple, rapid and efficient method for the preparation of benzimidazoles from the condensation of o-phenylenediamines with aldehydes in the presence of Fe3O4@SiO2 supported ZnCl2 (Fe3O4@SiO2-ZnCl2) as catalyst in EtOH solvent at 50 °C.Synthesise of Qoumarinsa simple and an efficient synthesis of substituted coumarins via Pechmann condensations of phenols with ethyleacetoacetate using Fe3O4@SiO2-ZnCl2 catalyst under solvent-free conditions at 120 °C. This method offers some advantages in terms of simplicity of performance, low reaction times, good yields, solvent-free condition, and it follows along the line of green chemistry.·   Synthesise of benzo[b][1,4]oxazinesan efficient and ecofriendly process for the preparation of benzo[b][1,4]oxazines by the three-component condensation of 2-aminophenole, an aldehyde, and isocyanide using of Fe3O4@SiO2-ZnCl2 catalyst in ethanol and water (80% and 20%, respectively), in the presence and absence of a K2CO3 catalyst, at 70 ?C and 2-12h.·   Synthesise of DihydropyrimidinonesDihydropyrimidinones (DHPMS) were synthesized by a multicomponent condensation of a ?-keto ester, an aldehyde and urea, in ethanol at 80 °C using Fe3O4@SiO2-ZnCl2 as catalysts. The method is environmentally benign and offers operational advantages, such as clean reaction profiles and simple experimental/product isolation procedures.

In this study, One of the important issues of herbal drugs chemistry is finding the methods of separating and altering the dose of essential oil components. Due to multi wall carbon Nano tubes (MWCNT) and Expanded Graphite specific prosperities such as serving choices of being good absorbent materials; they are used to separate some combinations and/or altering the dose of essential oil components. In this study, the application of MWCNT properties in the absorption of the Melissa of?cinalis L. Essential oil chemical components and altering its dose of 3-Octanone has been experimentally and theoretically investigated. The volatile constituents from the aerial parts of Melissa officinalis L. (Lemon balm) were collected from cultivate growing plants in Kurdistan (Iran), were extracted by hydro-distillation method and were analyzed by GC/Mass spectrometry. In the essential oil of the plants, 11 components were identified; namely,the components included (E)-citral (29.11%), Neral (28.06%), Citronellal (16.48%), cis-2H-3a-Methyl-octahydro-Inden-2-one (13.74%), trans-para-Mentha-1(7),8-dien-2-ol (5.94%), trans-Caryophyllene (4.27%), Methyl palmitate (0.98%), 3-Octanone (0.59%), Trifluoroacetyl lavandulol (0.46%), 3a,4,5,7a-Tetrahydro-4-hydr-1 (3H)-isobenzofuranone (0.20%) and Methyl geranat (0.17%), respectively. The experimental result from GC/Mass has demonstrated that by using MWCNTs and separation operation of essential oil Melissa of?cinalis L. the 3-Octanone specie increased from 0.59% to be 5.64%. Also by using Expanded Graphite Methyl palmitate increased from 0.98% to 6.25%. The other components were eliminated or reduced in the final residue. The results were investigated by comparing the GC/Mass spectrum of MWCNT and Expanded Graphite and SEM experiment of MWCNT before and after absorption. Then, the absorption of the components on MWCNT and Expanded Graphite was modeled.   

A new platinum(II) complex containing caffeine and phenanthroline ligands, [Pt(caf)2phen]Cl2, (caf: caffeine ; phen: 1,10-phenanthroline) was synthesized and characterized using spectroscopic methods. The interaction of caffeine this platinum(II) complex with calf thymus (ct-DNA) in Tris–HCl buffer solutions (pH = 7.4) was studied. The binding constant of platinum(II) complex was calculated (2.14×103 M?1). The binding mode was analyzed by competitive fluorescence studies using Hoechst33258 as a fluorescence prob. These experimental results suggested that platinum(II) complex is a groove binder.