Masoud Shariati Rad

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.

The ongoing global shift towards sustainable energy paradigms has intensified the focus on electrochemical water-splitting technologies as a pivotal route for generating 'green hydrogen. This cutting-edge method is integral to mitigating the global imperative of replacing fossil fuel-derived energy systems and substantially curbing CO? emissions. As the energy landscape evolves towards cleaner and more sustainable alternatives, water electrolysis has emerged as one of the most viable strategies for hydrogen production, owing to its scalability and environmental benefits.   Chapter 1 offers a thorough exploration of the core principles underpinning water electrolysis, examining the fundamental electrochemical processes responsible for the dissociation of water molecules. Furthermore, it presents an exhaustive analysis of the most efficacious catalysts, emphasizing those that have exhibited remarkable performance in improving electrolysis efficiency, durability, and operational stability. This chapter aims to lay the groundwork for a deeper understanding of the intricate nature of electrochemical water-splitting and underscores the indispensable role of catalysts in optimizing the entire process, thereby contributing to the overarching objective of achieving a carbon-neutral energy future. In Chapter 2, zeolitic imidazolate framework-67 (ZIF-67) was employed as a precursor for the synthesis of Co3S4 via a simple sulfidation technique. The resultant Co3S4 nanostructures were effectively immobilized on the surface of NiTe2 nanoflowers (denoted as NiTe2 NFs@Co9S8/NC nanocomposite), and their catalytic efficiency in hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and overall water splitting was extensively investigated. The synthesized NiTe2 NFs@Co9S8/NC nanocomposite demonstrated impressive electrocatalytic performance, exhibiting overpotentials as low as 146 mV for HER and 260 mV for OER at a current density of 50 mA cm-2 in a 1.0 M KOH electrolyte. The integrated alkaline electrolyzer, containing NiTe2 NFs@Co9S8/NC, achieved a low cell voltage of 1.51 V at 10 mA cm-2, significantly enhancing the water-splitting process and maintaining robust stability for 30 hours. This exceptional electrocatalytic activity is attributed to the efficient electron transfer facilitated by the NiTe2 nanoflowers framework, the abundant accessible active sites within the Co3S4, and the synergistic interactions between the composite components. The results from this chapter not only emphasize the potential of NiTe2 NFs@Co9S8/NC nanocomposite for efficient water splitting applications but also outline a promising approach for the development of effective, non-precious metal catalysts for energy conversion and storage, fostering the advancement of scalable and sustainable energy technologies.   

   In this study, the synthesis of a Ce–La/Ca nanocatalyst via the co-precipitation method and its application in biodiesel production through the transesterification of rapeseed oil were investigated. To optimize the process, key parameters affecting the structure and performance of the nanocatalyst—including the molar ratio of precursor materials, precipitation temperature and time, stirring speed during precipitation, pH of the precipitating solution, calcination temperature and time, reaction temperature and time, methanol-to-oil molar ratio, and catalyst loading (wt%)—were considered as independent variables. The optimized catalyst was characterized using various analytical techniques, including XRD, BET, SEM, FT-IR, and EDX. XRD results confirmed the formation of a cubic fluorite crystalline phase. Both XRD patterns and SEM images revealed that the catalyst consists of nanoparticles with an average size of 10–15 nm. The specific surface area was measured to be 6.87 m²/g, indicating a suitable porous structure for efficient transesterification. Under optimal conditions—calcination at 650?°C for 3 h, reaction temperature of 60?°C, reaction time of 4 h, methanol-to-oil molar ratio of 15:1, and 5 wt% catalyst loading—a biodiesel yield of 98.6% was achieved. Additionally, the kinetics and thermodynamics of the transesterification reaction using rapeseed oil and the Ce–La/Ca catalyst were studied. Kinetic and thermodynamic analyses demonstrated that the catalyst exhibits high activity in facilitating the ester exchange reaction, delivering a significant conversion under the aforementioned optimal conditions. Furthermore, the catalyst could be successfully recovered and reused for four consecutive reaction cycles without a significant loss in catalytic activity—a notable advantage with considerable economic and environmental benefits. Subsequently, quantum chemical calculations were performed using Gaussian software, and molecular simulations of biodiesel were carried out using LAMMPS. The optimized molecular geometry of biodiesel was obtained via quantum calculations, and structural parameters such as bond lengths, bond angles, and dihedral angles were determined. The electronic structure of the biodiesel molecule was also analyzed. Molecular dynamics (MD) simulations were then employed to investigate structural properties—including density, radial distribution function (RDF), and spatial distribution function (SDF)—as well as dynamic properties such as mean squared displacement (MSD) and diffusion coefficient. The simulated density showed excellent agreement with experimental data, differing by only ~0.03 g/cm³, which validates the reliability of the simulation model. RDF analysis further revealed that the strongest intermolecular interactions in the system occur between the carbonyl (C=O) groups and oxygen atoms.

Abstract: In this thesis, simple and novel nano probes were synthesized for the fluorescence-electrochemical detection of Tau protein in Alzheimer’s disease. Chapter 1: This introductory chapter is intended to give a basic overview of the current understanding of CDs and their properties, CDs fluorescent sensing mechanism, ratiometric sensing, and different types of CDs mechanisms. Chapter 2: Dual-emissive CDs were synthesized by incorporating blue-emitting and red-emitting carbon dots. These CDs served as a ratiometric probe for the detection of Tau protein in AD. The resulting material displayed dual emissions with peaks at 502 nm and 634 nm when excited at 410 nm. Consequently, a novel detection method for the Tau protein utilizing the NCND@GO/S.CD@ssDNA sensor was established, featuring detection limits of 1 nM to 50 nM (LOD=5 pM). As a ratiometric fluorescent sensor, NCND@GO/S.CD@ssDNA exhibited remarkable sensitivity and selectivity for the detection of Tau protein in AD. Chapter 3: Reports the fabrication of a sensitive label-free immunosensor for Tau protein based on the Ag NWs and S.CD using differential pulse voltammetry (DPV). The response of the fabricated immunosensor was proportional to the Tau protein concentration, demonstrating linearity within the range of 70 fg/ml to 70 µg/ml, with a low detection limit (LOD=0.05 pg/ml). The immunosensor also exhibited superior stability, selectivity, and reproducibility.    Keywords: Dual-mode immunosensor, dual-emissive CDs, GO, FRET, Ag nanowire, Alzheimer's Disease, Tau protein.   

Hollow nanostructures are gaining attention due to their unique architecture, which enhances adsorption efficiency. In this study, a MoS?@Co?S? composite was synthesized via a hydrothermal method using ZIF-67 as a precursor. The hollow Co?S? polyhedrons support uniformly distributed MoS?, preventing aggregation and increasing surface area and active sites. Characterization was conducted using SEM, XRD, FT-IR, N? adsorption-desorption, and EDS mapping. The composite showed excellent adsorption capacities for Methyl Violet (MV) and Victoria Blue (VB) dyes (423 mg/g and 419 mg/g, respectively) in neutral aqueous solutions. Adsorption data fitted well with the Langmuir (R² = 0.99) and Temkin (R² = 0.95) models, suggesting monolayer adsorption and strong electrostatic interactions. Kinetic studies revealed rapid dye uptake, and the material retained performance over five reuse cycles, highlighting its potential in dye wastewater treatment.   

   The evaluation of honey quality and its components, especially sugars, is of great importance. Honey mainly consists of sugars such as fructose and glucose, and the ratio of these sugars can indicate the purity and naturalness of honey. In this study, the analysis and determination of sugars in honey were carried out using colorimetric methods and chemical techniques. In the first part, the amount of sugars in honey samples was measured using the modified Lane-Eynon method and Fehling’s solutions. By applying experimental design, optimal conditions for the reaction were determined. A total of 13 experimental tests were conducted to examine the effects of different reagent volumes and environmental conditions on the reaction response. The results showed that the optimal volumes for Fehling’s solution A and B were 250 µL and 1500 µL, respectively. Additionally, the total reaction time under these conditions was 9 minutes, and the optimal heater temperature was recorded as 69°C. The experiments were performed and RGB values from samples were measured. The calibration curve was plotted in the concentration range of 3×10?? to 1×10?³ M, confirming its linearity. The maximum relative error was less than 1.35%, indicating the high accuracy of the method. Also, the maximum standard deviation was 12.43%, and the maximum relative standard deviation was 7.82%. The color change from blue to red, along with the recorded RGB values, was used as the basis for glucose calculations. The obtained values were compared with standard results, and then sucrose amounts in the samples were determined through hydrolysis. In the second part, compounds such as copper(II) sulfate, sodium hydroxide, and potassium hexacyanoferrate were used to investigate the chemical reaction between copper and sugars present in honey solutions. Following optimization through experimental design and 20 experimental tests, optimal conditions were established. The optimal reagent volumes were found to be 600 µL of copper sulfate solution, 750 µL of sodium hydroxide solution, and 400 µL of potassium hexacyanoferrate solution. The total optimal reaction time was 8 minutes, with the heater temperature again set at 69°C. A color change from green to brown and increased precipitate formation were observed due to glucose concentration variations in the samples. The color change of the solution is considered a qualitative indicator for confirming the presence of reducing sugars in honey samples. Moreover, the intensity of the color change is directly related to the concentration of reducing sugars present in the sample, such that an increase in sugars leads to a higher amount of metallic copper precipitate and consequently, a more intense color change. Additionally, by performing titration on various honey samples, the glucose content is determined. The findings of this research not only aid in the precise identification of sugars in honey but also allow for the assessment of honey quality and authenticity through sugar analysis. These results can be effective in detecting adulterated versus natural honey and improving production and quality control processes.   

   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.

   Cardiovascular, metabolic, and vascular diseases are among the leading causes of death worldwide, and the drugs dobutamine, clofibrate, and cilostazol play a significant role in the treatment of these diseases. Dobutamine, a ?-adrenergic receptor agonist, is widely used in the treatment of acute heart failure. Clofibrate, a bile acid-binding resin, is used to reduce blood cholesterol levels in patients with hypercholesterolemia. Cilostazol, a phosphodiesterase III inhibitor, is effective in improving symptoms of peripheral artery disease and reducing intermittent claudication. A precise understanding of the structural, electronic, and dynamic properties of these drugs is essential for optimizing their performance and developing new drugs with greater efficacy and safety. In this study, we use molecular dynamic (MD) simulations and ab initio methods to comprehensively investigate the molecular properties of dobutamine, clofibrate, and cilostazol. First, the three-dimensional structures of these drugs in the gas phase and aqueous solution are optimized using molecular mechanics (MM) methods. Then, MD simulations were performed over nanosecond time scales. Structural stability, average potential energy, root-mean-square deviation (RMSD), and power spectra were calculated. A cluster analysis was performed to identify the major conformers of the drugs, and the Gi   free energy for each conformer was calculated. To investigate electronic properties, density functional theory (DFT) calculations were performed using various exchange-correlation functionals such as B3LYP and PBE and various basis sets (such as 6-31G(d,p)). Electron density distribution, HOMO and LUMO energy levels, energy gap, molecular electrostatic potentials (MEP), and polarizability were calculated. Also, IR and Raman vibrational spectra were simulated and compared with available experimental data. Furthermore, the interaction of the drugs with water molecules and metal ions (such as sodium and chloride) was investigated using MD simulations and DFT calculations. Binding energies, interatomic distances, and bond angles were calculated to determine the mechanisms of drug-solvent and drug-ion interactions. The results of this study can provide a deeper understanding of the molecular properties and behavior of dobutamine, clofibrate, and cilostazol. The information obtained from this research can be used in the design of new drugs with improved properties, increased selectivity, and reduced side effects. This study can also contribute to the development of new drug delivery methods and improve the effectiveness of existing treatments.

  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

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.  

   Abstract: In the present research work, to begin with, a green preparation method was used for the synthesis of silver nanoparticles by hydrothermal method using natural materials of fresh and green skins of walnuts, onions and berries. The average diameter of silver nanoparticles was estimated to be 16 to 22 nm through transmission electron microscopy. In the first work, silver nanoparticles were used to identify types of water with different origins. Based on this, using the image processing method based on the color change of the silver nanoparticles solution after adding different waters to it, it was suggested. To perform the experiments, a plate with a plate was used, and finally, a photo of the plate was taken by a mobile phone camera, and RGB was taken from the photo by image analyzer software, then the RGB data was used to analyze the samples. Based on this method, the accuracy of the data obtained for water samples was 71.7%. In the second work, using chemometry and designing a colorimetric sensor based on silver nanoparticles, a method for detecting the percentage of ethanol in water-ethanol mixture was presented. In this work, by using the plates and taking pictures from them and analyzing the RGB data, the percentage composition of the unknown samples from the water-ethanol mixture was identified.   

   Abstract The presence of heavy metals in drinking water has harmful and harmful effects on human health. Iron is one of the metal ions whose amount affects the water quality. The world health organization has stated that the amount of iron in drinking water is 0.3 mg/L. If iron concentration is increased, it will give an unpleasant taste to the water and higher concentrations indicate the presence of industrial effluents and factory wastewaters. In the first part of this research, a simple and selectable colorimetric method was used to measure Fe(II) and Fe(III) ions. In the first work, in order to detect Fe(II) in water samples of different regions, paper colorimetric sensors based on nanocellulose and phenanthroline and also colorimetric sensors in the glass substrate were used.The recorded images of samples were analyzed with Image Analyzer software to abtain RGB indices. Their plotted curve was linear in the concentration range, 1.0×10-5-1.0×10-3 M with detection limit, 8.75×10-6 M. The relative standard deviation of this method was less than 2% and the relative error was less than 20% for all four samples. In the second work, carbon dots were used to reduce Fe(II) to Fe(III) and form red complex. The plotted curve was 1.0×10-5-1.0×10-3 M, and the detection limit was linear 6.5×10-6 M. The relative standard deviation was less than 1.5% and the relative error for Moallem neighborhood water was 9.1%, Chambashir and Taqbostan rivers were 21.4% and 7.7%. Also the proposed method was used to measure the amount of iron in the rock samples. In the first sample, the percentage of iron was 0.11 % and in the second sample was 0.44 %. The relative error was 25% for the first and 3.3% for the second sample. Also the proposed method was used to measure the amount of iron in the rock samples. In the first sample, the percentage of iron was 0.11 % and in the second sample was 0.44 %. The relative error was 25% for the first and 3.3% for the second sample. Sulfite is one of the most common methods of preserving dried foods. In addition to long-term storage, sulfite is also effective in preserving food color. The world health and food and agriculture organization have determined acceptable daily intake of sulfite for adults 0.7 mg/kg body weight and the allowable amount of sulfite in food is 10 ppm. In the second part of this study, the observed color change due to the reduction of   Fe(III) to Fe(II) and formation of red iron(II) complex with phenanthroline were used to identify and measure sulfite. In the first work, a paper sensor was used to detect and measure sulfite in food samples such as plums, apricots and raisins. The recorded images of samples were analyzed with Image Analyzer software to abtain RGB indices. The plotted curve was linear in the concentration ranges of 1.0×10-5-1.0×10-4 M and 3.0×10-4-1.0×10-2 M. The detection limit was 4.5×10-6. The relative standard deviation for all three samples was less than 2% and the relative error for was less than 15 %. In the second work, paper sensor was used to detect sulfite colorimetric in gas phase (sulfur dioxide). Hydrochloric acid was used to form the gas and to prevent the gas from leaving the adhesive tape. After 5 minutes the color change was observed and the rgb digital images recorded from the samples were obtained. The plotted curve 1.0×10-4-1.0×10-1 M linear and the detection limit was 9.0×10-5. The percentage of relative error was less than 10% for the samples.   

   Mercury ions are not degradable and their abnormal accumulation in the human body can cause various diseases. It is very important to develop a method with excellent performance to identify mercury ions in the environment. The fluorescent probe has attracted much attention due to its excellent properties (eg, easy operation, low detection limit). Composites of carbon dots and organometallic frameworks are emerging as fluorescent sensors due to their ease of synthesis, high selectivity and sensitivity to analytes. Carbon dots and metal organic frameworks sensors combine the advantages of both carbon dots and metal organic frameworks, including the excellent optical properties of carbon dots and high surface area, tunable porosity, and design capabilities of metal organic frameworks, leading to increased performance. In this work, using composites containing carbon dots and organometallic frameworks along with metal nanoclusters, we designed probes that can detect small amounts of mercury.

  In this research, simulation and quantum calculations of three cationic ionic liquids based on imidazolium and pyridinium were performed. First, quantum calculations were performed in the gas phase for ionic liquids and the optimized geometric structure of anions and cations and their electronic structure in the gas phase were obtained. The results of quantum calculations showed that there are strong interactions between anions and cations. Then molecular dynamics simulation was performed in the liquid phase using the OPLS field. Structural properties such as density and RDF radiation distribution function and dynamic properties such as mean square displacement MSD and permeability were obtained from the simulation data. The simulation results showed that the anions tend to be placed near the rings. Then the structural and dynamic properties of these molecules were discussed.

  Measuring water hardness using nanocellulose substrate is the goal of our work

  Abstract  The purpose of this study was to remove methylene blue dye from aqueoussolution using modified zeolite ZSM-5 and to investigate the effect ofdifferent parameters on the efficiency of dye absorption by this nano adsorbent.   In this project, atfirst, to increase the porosity, the zeolite wasmodified using sodium hydroxide base, and after calcination using the dopingprocess, nickel metal was placed in the zeolite structure, in such a way that asolution of nickel nitrate with the modified zeolite from the first step It wasinoculated for 5 hours at 70°C and then precipitated with sodium carbonateprecipitating agent. After drying at 110 degrees, the resulting sediment wascalcined in an electric furnace at 600 degrees for 5 hours. In the next step,the influencing factors in increasing the absorption of dyes, such as weightpercentage of metal, amount of absorbent, time Absorption, pH and temperaturewere investigated and optimized. For this purpose, methylene blue dye with aconcentration of 10-5 was prepared and ZSM-5 zeolite modified with sodiumhydroxide and nickel nitrate solution containing 10% by weight. 15, 20, 25, and30 percent by weight of nickel was modified and after filtration andcalcination, 0.05 grams of it was mixed with 10 ml of methylene blue colorsolution for 30 minutes, and finally the amount of color absorption by TheUv-Vis device was examined. In this investigation, it was found that the nanoadsorbent with 30% by weight of nickel absorbed the desired color to a greaterextent, so this adsorbent was used in the next stages of the experiment. Inorder, other factors affecting the absorption efficiency were alsoinvestigated, and finally, the optimal amount of adsorbent equal to 0.07 grams,the optimal time of 15 minutes, the optimal pH of 11 and finally the optimaltemperature of 60 degrees Celsius were obtained and The optimal conditions forthe maximum absorption of dyes were determined.    The prepared adsorbent was investigated using XRD, FTIR, SEM, etc.methods. Absorption tests were measured by a visible light absorption (Uv-Vis)device.   Finally, with the kinetic investigations, it was determined that thereaction follows the pseudo-second-order kinetic model. In this investigation,the numerical value of K for the pseudo-first-order kinetic model is ./49. andfor the pseudo-second-order kinetic model, the value is ./01. The correlationcoefficient for the pseudo-first-order kinetic model was also found to be ./663and for the pseudo-second-order kinetic model ./997 Calculated.    Keywords

Diethanol ammonium formate as a base Bronsted chemoselctive ionic liquid was synthesized as follows. Dropwise addition of formic acid was done in ice cold diethanol amine. Ice bath was removed once the addition was completed after 45 min and the ionic liquid was obtained after 24 h with excellent yields. Diethanol ammonium formate as a chemoselective Bronsted basic ionic liquid catalyst reported for the Knoevenagel condensation of aromatic aldehydes with malononitrile to synthesis of arylidene malononitrile derivatives. This ionic liquid has advantages such as high stability, low cost raw materials, air insensitivity and mild reaction conditions. A variety of 2-substituted perimidine derivatives obtained from the reaction of naphthalene 1,8-diamine with aryl aldehydes in the presence of dimethyl ammonium formate at room temperature. High to excellent yield of products, short reaction times and low cost are some of the significant advantages of this method.

Sodium dithionite (Na?S2O4) is a highly reactive white crystalline powder with a sulfur smell. And in particular, it Is used as a strong reducing and bleaching agent in many applications, including biological sciences, textiles, papermaking, and food industries. Lead or silver.The purpose of this research was to measure sodium dithionite in flour and bread samples using silver nanoparticles functionalized with black mulberry. Flour and bread samples purchased from bakeries all over the city were examined. The linear range and detection limit were 0.2 to 5.6 mg and 0.1 liter/mg, respectively. The correlation coefficient (R2=0.958) was close to was 1 and the measurement error of the method is less than 20%.Determination of water hardness is of vital importance for potable water. And also for water used in industrial purposes. Hard water creates a cloudy and undesirable layer on hair, cloth, and glassware.Water hardness is generally caused by barium ions, iron ions, strontium ions, zinc ions, calcium ions, and magnesium ions. Traditionally, total hardness is defined as the sum of the concentrations of calcium ions and magnesium ions in milligrams per liter of calcium carbonate (CaCO? ) is defined.In this method, due to the non-specific but selective behavior of silver nanoparticles synthesized with these ions, successfully to determine the total hardness of water, this is the same event that occurs in standard titrimetry, it is possible to determine the hardness of silver nanoparticles prepared All the water used. The color changes of silver nanoparticles in the presence of different water samples were confirmed, which Is a good indicator of the hardness of the whole water samples. This method was used quantitatively and semi-quantitatively to determine the hardness of all water samples.Next, PLS was used for the first time to directly determine the total hardness of water samples.Sodium hydrogen carbonate or sodium bicarbonate with the formula (NaHCO?) is one of the sodium salts combined with carbonic acid, where only one acidic hydrogen of this compound is replaced by sodium. This composition Is odorless and tasteless, it has a slightly pungent effect and is in the form of a white or crystalline powder, and it is called baking soda. Bicarbonate is moisture absorbent and deodorizer. Sodium hydrogen carbonate is also used to make bread dough porous.In this work, to measure sodium bicarbonate, silver nanoparticles were first synthesized from black mulberry quantum dots. The linear range obtained from the method is 2 to 6.5 mg and the limit of detection is 0.1 liter/mg, the measurement error The method for the real sample is 15%.Keyword: sodium dithionite, sodium bicarbonate, baking soda, flour, bread, silver nanoparticles, quantum dots, water hardness, colorimetry 

120 In the first work of this project cellulose nanocrystals (CNC) were first prepared by acid hydrolysis and its structure was determined by Fourier Transform Infrared Spectroscopy (FT-IR) and Field Emission Scanning Electron Microscopy (FE-SEM). Measurement of hypochlorite ion was used in water samples. Under optimal conditions, the standard deviation of the method for 5 repetitions equals 9.48%, and the linear range, detection limit, and quantification limit of the method were 0.01 to 0.18 wt%, 0.007 wt% and 0.01 wt%, respectively for Red color changes Also, the detection lmit and quantification limit for Green color changes was equal to 0.007wt% and 0.024 wt% and for Blue color it was equal to 0.013 wt% and 0.043 wt%.

  ulfite is widely

  Electrochemical water-splitting technology for producing “green hydrogen” has attracted increasing attention to the global mission to replace fossil fuel-based energy sources and reduce CO2 emissions. Briefly, an introduction to water electrolysis and a review of effective catalysts are presented in chapter 1. In Chapter 2, we adopted zeolitic imidazolate frameworks-8 (ZIF-8) as the precursor to fabricate ZnS-MOF via facile sulfidation processes. The ZnS-MOF nanostructures were anchored on the surface of the nickel nanowire (denoted as Ni NW@ZnS-MOF nanohybrids) and their catalytic activity for HER, OER, and overall water splitting were studied. The prepared Ni NW@ZnS-MOF revealed a low overpotentials value of 90 and 260 mV at 10 mA cm?2 for HER and OER in 1.0 M KOH solution, respectively. The alkaline electrolyzer assembled by Ni NW@ZnS-MOF provides a low cell voltage of 1.61 V at 10 mA cm?2 current density to boost the overall water splitting and robust stability for 15 h. The superior electrocatalytic activity of Ni NW@ZnS-MOF is due to the facile and effective electron transfer of Ni NW, accessible active sites of ZnS-MOF, and as well as the synergistic effect of the hybrid structures. This finding provides a synthesis strategy to fabricate an efficient free-noble metal catalyst for energy conversion and storage. Achieving the rational design of nanostructures for efficient oxygen evolution reaction (OER) is crucial for green energy utilization. Chapter 3 synthesized the ZnxFe3-xS4 hollow spheres derived from ZnFe-zeolitic imidazolate frameworks (ZnFe-ZIFs) through solvothermal sulfidation with superior OER activity and stability. The ZnxFe3-xS4 electrocatalyst delivers superior OER activity: it requires only low overpotentials of 235 and 285 mV to achieve current densities of 10 and 50 mA cm?2, respectively, as well as a small Tafel slope of 72 mV dec?1. In an alkaline solution, the hollow ZnxFe3-xS4 nanospheres exhibit exceptional durability in the multi-step chronoamperometry test for 20 h. This work offers a blueprint for the design and synthesis of stateof- the-art sulfide-based OER catalysts.

   In the present thesis, the possibility of using different nanomaterials in fabricating effective immunosensors for rapid diagnosis of prostate cancer has been studied, followed by the construction of the corresponding devices. In Chapter 1, we mainly focused on the theoretical information about electrochemical biosensors and immunosensors based on nanoparticles and nanocomposites. In chapter 2, a novel sandwich-type electrochemical immunosensor was introduced for the quantitative detection of prostate-specific antigen (PSA) using amperometric measurements. The results on the applicability of reduced graphene oxide (rGO) and gold nanoparticles (Au  ) as a modifier and gold-silver nanoclusters (Au-Ag NCs) as a label in the immunosensor are reported. Cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and field-emission scanning electron microscopy (FESEM) was used for the characterization of the modified electrode. The linearity of the immunosensor at the very low concentration range (100.0 fg/ml to 10.0 µg/ml) and a low detection limit (LOD) of 56.01 fg/ml confirmed its high sensitivity for PSA. Chapter 3, reports the fabrication of a sensitive label-free immunosensor for PSA based on the rGO and iron-copper layered double hydroxide (Fe-Cu LDH) using differential pulse voltammetry (DPV). The modification of the pencil graphite electrode (PGE) with the suggested nanocomposite enhanced its response to PSA and achieved a low LOD of 63.24 fg/ml. Further, the proposed structure was studied by computational, morphological, and electrochemical analysis. In conclusion, this thesis wants to serve as a potential orientation for overcoming the shortcomings of the current prostate cancer testing and contribute towards the development of effective immunosensors for PSA biomarker detection and hopefully enhance the diagnosis and prognosis of prostate cancer.

In this thesis, the possibility of using three differentMagnetic nanocomposites to preparation adsorbents for removal of organic and inorganic contaminants from water hasbeen investigated. In the first work,magnetic nanocomposites (Fe3O4/rGO/MoS2and Fe3O4/LDH/MoS2) including of graphene oxide (GO), layered double hydroxide (LDH),magnetite (Fe3O4), and molybdenum disulfide (MoS2) were prepared viaa hydrothermal process and effectively applied for the removal of metal Hg2+ions from aqueous solutions. The synthesized nanocomposites were characterizedby Fourier transform infrared (FTIR), Raman,scanning electron microscopy (SEM), Powder X-ray diffraction (XRD) and BET. Results showedthat the MoS2 layers had been successfully grown on the surface of LDH and rGO layers. All measurements were performed by electrothermal atomicabsorption spectroscopy (EAAS). Differentfactors (the pH, adsorbent dosage,initial concentration) affecting the removal process were studied. The adsorptionkinetic curves for Hg2+ ions fitted well with the pseudo-secondorder model. The adsorption isotherms were well described using Langmuirisotherm. The maximum adsorption capacity (Qm)for Fe3O4/rGO/MoS2and Fe3O4/LDH/MoS2 were calculated to be 544, and 289 (mg.g-1) respectively.In the second work, magnetic nanocomposites (Fe3O4/LDH/MoS2and Fe3O4/LDH) were prepared by ahydrothermal method and characterized using different tools such as SEM, XRD, FTIR and BET. Then, they were appliedfor removal of bisphenol A(BPA), 4-nonylphenol (4-NP),estrone (E1) and 17?-estradiol (E2) as examples of organic analytes. All measurements were performed by high performance liquidchromatography (HPLC). Some parameters influencing the removal such as pH, dosage of adsorbent and initial concentration of organic analytes were optimized. The pseudo-second-order kinetic and Langmuir isotherm models werewell-fitted with the experimental adsorption data.  

  In this study, a moving bed biofilm reactor (MBBR) was operated for simultaneous carbon and nutrient removal from Faraman industrial wastewater which is followed by a nanocomposite polyvinilyden fluoride (PVDF) membrane to obtain high-quality effluent. The MBBR performance was evaluated over 20 different experimental conditions designed by Design Expert Software. The effects of three independent variables in three including, hydraulic retention time (HRT), air flow rate (AFR), and filling ratio (FR) on the bioreactor performance in terms of soluble chemical oxygen demand (sCOD) removal, total nitrogen (TN) removal, effluent N-NO3, N-NH4 removal and effluent turbidity were assessed. 5, 10, 15 h of HRT; 1, 2.5, 4 h of AFR, and 30, 50, 70% of FR were examined for modeling the bioreactor performance. sCOD and TN removal efficiencies were found to be 93.37 and 27.61 %, respectively, at the optimum condition with HRT of 10 h, AFR of 2 L/min, and FR of 70%. To investigate the stability of the suspended carriers’ performance, the MBBR was operated under the obtained optimum condition for a month which the bioreactor showed a nearly stable performance in removing carbon and nitrogen.

AbstractDue to the reduction of water resources all over theworld, it is very important to investigate the removal of all kinds ofpollutants from surface and underground water. Therefore, the aim of this studywas to investigate the absorption of methylene blue dye from the aqueoussolution prepared in the laboratory using zeolite improved with manganese. Forthis purpose, the base material (zeolite) was first synthesized and calcinedusing chemical deposition technique. Then, in the next step, manganese element wasdoped in the synthetic zeolite structure using the doping process. Thesynthesized materials were analyzed and morphologically examined using XRD,FTIR, TGA, BET, EDX, Maping and SEM analyses. The results showed that thesynthetic material was correctly synthesized and also the material was on anano scale. In the next step in this study, the absorption tests were measuredand analyzed to determine the effective parameters on the absorption efficiencyof the dye, such as the amount of nanoabsorbent material, pH, temperature,time, and the initial concentration of the dye. The results showed that thebest absorption performance is in the amount of 45 mg of adsorbent, pH equal to11, temperature equal to 70 degrees centigrade, time equal to 12 minutes and initialconcentration of colored substance equal to 10-9   Molar has happened.Key words: optimization, kinetics, nanoadsorbent, zeolite, manganese, magnesium, color.  

   Electrochemical sensors are known for their numerous advantages such as simplicity, low cost, high selectivity and high sensitivity. Hence, they have become powerful tools direction measuring various samples including foodstuffs, environment, disease diagnosis, medical surveys and security systems. Electrochemical sensors are >     In the first chapter of this section, a brief introduction of sensor and its types, voltammetric techniques, chemically modified electrode, materials used for electrode correction, check of studied analytes and research history is provided.    In the second chapter, a sensitive and selective voltammetric sensor which based on glassy carbon electrode modified with zirconium oxide-porous carbon/reduced graphene oxide (rGO) nanocomposite for the detection of ascorbic acid (AA) is presented. The platform was obtained by calcination of a metal-organic framework (MOF) attached to graphene oxide. Different methods were used for surface characterization. The electrochemical behavior of prepared electrode for the determination of ascorbic acid was systematically investigated by cyclic voltammetry (CV) and differential pulse voltammetry (DPV) and electrochemical impedance spectroscopy (EIS). Compared with the bare glassy carbon electrode (GCE), ZrO2-PCs/rGO/GCE exhibits much higher electrocatalytic activities toward the oxidation of ascorbic acid (AA) with increasing of peak currents and decreasing of oxidation overpotentials. Under optimum conditions, the modified electrode exhibits linear response to ascorbic acid in the range 1.49×10-1-9.8×10+3?M, with detection limit (S/N = 3) calculated to be 5.2×10-2 ?M. The electrochemical sensor presented the advantages of high selectivity, excellent reproducibility (RSD %= 0.379%) and repeatability (RSD %= 0.162%) and long-term storage stability. In addition to this ZrO2-PCs/rGO/GCE sensor was practically applied for the routine analysis of AA in various food and pharmaceutical samples. In the third chapter, by the method of carbonization of a metal-organic framework (MOF), porous carbon nanocomposite containing zirconium oxide (ZrO2-PCs) was prepared, which was proposed for the simultaneous determination of ascorbic acid (AA), dopamine (DA) and uric acid (UA). The morphology and structure of ZrO2-PCs obtained was characterized by different methods. In addition, the electrode modified with nanocomposite was studied by various electrochemical methods, i.e., cyclic voltammetry (CV), differential pulse voltammetry (DPV) and electrochemical impedance spectroscopy (EIS) to investigate the electrochemical behavior. ZrO2-PCs/GCE showed high selectivity and excellent electrocatalytic activity to discriminate the three biomolecules. At the optimized conditions, wide linear range 1×100-6×10+3, 5×10-1-2.21×10+2, and 5×10-1-2.71×10+2µM of towards AA, DA, and UA in ternary mixture were observed, respectively. The modified electrode offers superior anti-interference capability, good repeatability (RSD %= 2 AA, 2.22 DA, 4.71UA) and reproducibility (RSD %= 2.59 AA, 4.48 DA, 1.37UA) and long-term stability. In addition, ZrO2-PCs/GCE was successfully used for the simultaneous measurement of AA, DA and UA in real samples.

  In this research, measuring the concentration of ammonia and sodium dithionite with a simple and low-cost method has been investigated. For this purpose, a number of experiments have been designed and conducted under standard conditions. Also, a comparison between the accuracy of the mentioned method with the concentration values ??recorded on a number of real samples has been researched. Investigating and measuring the concentration of the substances in question has been done using colorimetric and spectrophotometric methods. The evaluation of the obtained statistical parameters has been calculated using the methods of analysis of variance, RMS and error percentage. The obtained results indicate that salicylate and hypochlorite are effective in changing the color of the solution containing ammonia. Also, the sensitivity of the proposed method in determining the concentration of sodium dithionite in the discussed research was evaluated favorably.

  isphenol A [1] is a group of known endocrine disrupting compounds [2] and is an industrial chemical that is organic and toxic in aqueous media, such as: surface water, groundwater, Sewage, runoff, and waste disposal leachate have been identified and are major applications in the production of polycarbonate plastics in food storage containers such as water bottles and baby feeding bottles, food and beverage lining, and resin production. Has epoxy. The main problem in using this substance is its migration to the food inside the containers that contain bisphenol A and in the long run can cause serious problems such as thyroid disorders, blood pressure disorders and cardiovascular diseases, negative effects on reproductive factors. Men, obesity and .... Therefore, the identification of this toxic substance and its isolation and measurement in order not to exceed the permissible concentration for the human body is of great chemical importance. 1- In the first work, in order to identify and measure bisphenol A using a simple and practical method, a silver nanoparticle detector [3] with different carbon dots was used. In this work, first, environmental conditions such as acidic, alkaline or neutral environment, selection of carbon dot walnut, as well as the order of addition of reagents were optimized; Alkaline, nanoparticles made of walnut shell carbon and the order of adding the reagents are as follows: 1. H2O & BPA- 2.NaOH- 3.Ag   In this method, the standard deviation of 0.04, the detection limit was about 0.92 micrograms per liter. 2- In the second work, in order to identify and measure bisphenol A using a simple and practical method, other grease reactants [4] were used as an indicator for bisphenol A. In this method, various conditions such as the selection of the reactant and the order of addition of materials were optimized. Finally, 2-nitroaniline, sodium nitrite, chloric acid and sodium carbonate were used to identify bisphenol A using the following order: 1. (HCl + NaNO2 + 2-NitroAnilin) ??- 2.BPA -3.Na2CO3 The standard deviation in this method was 0.01, the detection limit was calculated to be about 0.65 micrograms per liter. 3. In the third work, polymeric adsorbents were used to remove bisphenol A from aqueous media. In order to be simple, practical, cheap and available, the polymer adsorbent selected was polyurethane (sponge [5]). Was calculated on the adsorbent g. 4. In the fourth work, in order to separate bisphenol A from aqueous media, activated carbon was used as the adsorbent. At room temperature, at pH = 10 and for 35 minutes using 0.04 g of adsorbent, the adsorption capacity of bisphenol A by activated carbon was 16.66 mg / g of adsorbent. Also, for desorption of bisphenol A from activated carbon, ethanol solution was used for washing. [1] BPA [2] ECDs [4] griss [5] spong

In this study, solvent-solute interactions in aqueous ternary systems (L-serine + water + galactose) and (L-serine + water + xylose) have been investigated. In order to study these interactions, measurements of the density of solutions containing these components at different concentrations have been used. Using the measured densities, volumetric properties such as apparent molar volume, apparent molar volume at infinite dilution, apparent molar volume of transfer and expandability were obtained. The Redlich-Meyer equation is used to calculate the apparent molar volume at infinite dilution. The results show that the amount of apparent molar volume increases with increasing temperature and concentration of the studied amino acid, while it decreases with increasing concentration of sugars studied. In both ternary solutions, hydrophobic-hydrophobic interactions predominate, and both systems are structural.   

   In the first part of this research, a simple hydrothermal method for the green synthesis of carbon dots from green walnut skin is presented. Then, silver nanoparticles were prepared by carbon dots prepared from green walnut skin by green synthesis method. In the second part of the research, using the interaction of silver nanoparticles with anions, cyanide and iodide ions were identified and measured in different real samples. The effect of various factors on increasing the interaction of nanoparticles and ions and thus increasing the adsorption of solutions was investigated and optimized.The basis of this method is to change the adsorption rate of silver nanoparticle solution in the presence of different concentrations of cyanide and iodide ions.RE(Random error) for measuring cyanide ion in university well and laboratory water samples was reported to be 6.7% and 8.03%, respectively.RE(Random error) has also been reported to measure iodide ions in laboratory and spring water samples at 1.7% and 5.95%, respectively.

Today, human relationship with the environment is in crisis. This crisis is caused by inappropriate intervention, exploitation and profiteering destruction in the environment and has harmful effects on humans and the environment. Pollution caused by heavy metal ions such as mercury, which is daily increasing in amount and emission by the progress of industry, is one of the most important and dangerous environmental pollutants. The World Health Organization (WHO) has declared the maximum allowable amount of mercury in drinking water in the range of 0.006-0.002 mg / l, so sensitive and selective methods are very necessary to estimate the amount of mercury in aqueous environment. Among the organo-mercury compounds, dimethyl mercury (Hg (CH3) 2) is the most toxic compound because it can easily penetrate into living cells and pass through the membrane. [2] In aqueous media, bacteria convert mercury to dimethyl mercury. By digesting this compound by humans, their body notices noticeable complications such as neuronal damage. For example, when it enters the body of the pregnant mother, this compound enters the placenta and targets the fetal brain, causing the fetus to not grow. Over the years, many efforts have been made to develop effective methods for the detection of Hg2 + [3-4]. Among the various analysis methods available for the determination of Hg2 +, nano-based colorimetric methods are among the simplest and most accessible ones. Metal nanoparticles are bright and shiny due to the superficial plasmon resonance, which is a very desirable phenomenon for colorimetric sensors to detect Hg2 +. Silver nanoparticles are of particular interest because they are cheaper than gold nanoparticles and have higher extinction coefficients [5].   Iodat   and iodine are the two main forms of iodine in seawater. Until 1988, the main methods for measuring iodine species in seawater were the irreversible wave analysis of 5 electrons of iodat using differential pulse polarography or IO3 colorimetric measurements after conversion to I3 in acidic solution. Total iodine is measured chemically and photochemically by the conversion of iodide and organic iodine compounds to iodate. The colorimetric method is also a new method for detecting iodides using silver nanoparticles and nanoplates. The colorimetric method is to find the critical color in the color change process. Using this method, 0.1 M iodide can be detected in less than 30 minutes using the naked eye. In addition, this measurement has appropriate accuracy and stability [6-8]. Since iodine plays an important role in thyroid health, its accurate and sensitive measurement is important for improving thyroid health, controlling the thyroid gland, and treating thyroid cancer [9].   

   Quantum dots are semiconductor nanocrystals that have tunable emission through changes in their size. Producing bright, efficient quantum dots with stable fluorescence is important for using them in applications in lighting, photovoltaics, detection, and biological imaging. This study designed to optimize the process for coating CdTe quantum dots with a ZnS to increase their fluorescence and stability and using of CdTe/ZnS for analytical application. Core-shell CdTe/ZnS quantum dots with 3-mercaptopropionic acid (MPA) as stabilizer were successfully synthesized by hydrothermal method in aqueous solution. These quantum dots have advantages compared to usual quantum dots with limited biological applications and high toxicity. Corresponding experimental results revealed that the fluorescence of MPA-TGA-CdTe/ZnS QDs could be effectively quenched by increasing NR and the photo luminescence (PL) of QDs was into turn –off, the static quenching was quenching mechanism that occurred between NR and QDs. After the addition of Naproxen, the strong covalent conjugation between NR and Naproxen allowed NR to form more stable complex with Naproxen, and separated from the surface of MPA-TGA-CdTe/ZnS QDs, thus, the QDs turned-on and the fluorescence intensity of QDs recovered .The detection limits of naproxen was 5.12×10-6mol.l-1 .The interactions of Naproxen , neutral red (NR) and 3-mercaptopropionic acid (MPA) capped MPA-TGA-CdTe/ZnS quantum dots (QDs) made a solid base for the controlling of the fluorescent reversible of QDs. This research characterized by means of Powder X-ray diffraction, Fourier transform infrared, ultraviolet–visible absorption, fluorescence (FL), spectroscopy and High Resolution transmission electron microscopy.

جيوه كه آن را سمياب هم مي نامند عنصر شيميايي است، كه در جدول تناوبي داراي عدد اتمي 80 مي باشد. جيوه كه فلزي سبك، نقره اي، سمي و جز عناصر واسطه مي باشد يكي از دو عنصري است كه در دماي معمولي اتاق حالت مايع دارد. جيوه را چيني ها و هندي هاي باستان شناخته بودند. در گورهاي متعلق به 1500 سال قبل از ميلاد يافت شدند. يونانيان از اين فلز سمي در پمادها و روميان در لوازم آرايشي استفاده كردند. بيشترين كاربرد جيوه در ساخت مواد شيميايي، صنعتي وكاربرد برقي و الكتريكي است. وجود غلظت هاي قابل ملاحظه جيوه در آب معمولا در اثر تخليه پساب هاي معدني، صنعتي و كشاورزي اتفاق مي افتد. جيوه به شدت سمي است اگر خورده شود منجر به ضايعات مغزي و كبدي مي شود، جيوه به راحتي از طريق بافت هاي پوستي، تنفسي و گوارشي جذب مي شود و تاثير بسيار بدي روي لثه و دندان مي گذارد. [5]  سايز نانو مواد باعث خواص فيزيكي و شيميايي ويژه و متفاوتي از مواد حجيم و يا ذرات بزرگ مي شود. مواد در مقياس نانو مفيدتر و با صرفه تر از مواد بزرگ و حجيم هستند. نانوذرات مساحت سطحي بالاتري نسبت به حجم دارند كه منجر به افزايش واكنش مي شوند. نانوذرات فلزي مثل طلا، مس، روي و نقره به علت سطح بزرگتر نسبت به حجم شان پتانسيل اثر ضد باكتري قوي دارند. از ميان همه اين ها ثابت شده كه نانوذره نقره موثرترين عامل ضدميكروبي بر عليه باكتري ها، ويروس ها و ساير ميكروارگانيزم هاي يوكاريوتي هستند. امروزه با فن آوري نانو توانسته اند نقره فلزي را به شكل ذراتي با سايز كمتر از 100 نانومتر به دست آورند كه حاوي حدود1000 تا 1500 اتم نقره است. كه آن ها را نانوذرات نقره مي نامند. نانوذرات نقره با قطر 5   نانومتر مي توانند تكثير ويروس ايدز و ويروس آنفلوآنزا را نيز مهار نمايند. روش هاي مختلفي براي سنتز نانوذرات   نقره وجود دارد ولي استفاده از گياهان به دليل هزينه كم، سازگاري با محيط و غيرسمي بودن بسيار مورد توجه قرار مي گيرد. [11]بنابراين در مطالعه حاضر يك روش ساده و دقيق براي اندازه گيري جيوه موجود در آب را با استفاده از سنتز سبز نانوذرات نقره تهيه شده با عصاره زغال اخته معرفي مي كنيم.     نيترات يك يون چند اتمي بي رنگ، بي بو و بدون طمع كه جز از راه آزمايش قابل تشخيص نيست. نيترات به صورت طبيعي در آب آشاميدني و زيرزميني وجود دارد. در صنعت كشاورزي از نيترات سديم و نيترات پتاسيم به عنوان كود شيميايي استفاده مي شود. مطالعات انجام شده در كلمبيا نشان داده كه رابطه معني داري بين شيوع سرطان معده و غلظت نيترات در آب آشاميدني وجود دارد. چهار منشا براي بالا بردن ميزان نيترات در آب ها مي توان پيشنهاد داد :   مواد چاه هاي فاضلاب خانگي و مواد زايد شهري كه به روش غير بهداشتي دفع مي شوند، كودهاي شيميايي و فضولات حيواني- انساني، انحلال نهشته هاي تبخيري يا خاك هاي غني از نيترات، تثبيت زيستي نيتروژن در خاك توسط باكتري ها و سپس انحلال آن در آب. سازمان جهاني بهداشت مقدار مجاز نيترات در آب را 50   ميلي گرم بر ليتر و براي اطفال 15 ميلي گرم بر ليتر اعلام كرده است. [18

  To control the corrosion rate of temporarymagnesium (alloy AZ31) implants, we used Polycaprolactone (PCL) polymer nanofibers in the presence of curcumin (Cur), which has anti-inflammatory and anti-infection properties. We produced PCL, PCL-Cur, and Sodium Alginate (SA), Polyvinyl alcohol (PVA) polymer coatings, which SA-PVA was used as an undercoat to increase adhesion, using a simple and cost-effective electrospinning technique. We used drug release, Fourier Transform Infrared (FT-IR), Scanning Electron Microscopy (SEM), and Contact Angle (CA) tests, to examine the properties of the produced fibers, and we found out that the produced fibers have continuous strands in nanoscale dimensions, and the presence of Cur had no effect on PCL fiber morphology, and only it increased fiber adhesion slightly. We used weight measurement tests, pH measurement, SEM, Polarization, and Electrochemical Impedance Spectroscopy (EIS) to evaluate the effect of different polymeric coatings on the surface of Mg metal. Finally, we found that the PCL-Cur hydrophobic polymer coating had the best function during the study period in the simulated body fluid (SBF).

  Structural and chemical properties play important role in the stability and performance ofpharmaceutical compounds. Since the mechanism of action of most medicines is called receptor, so presumption of the structural properties could be of useful based on the chemical interaction with the biological constituents that is structure of the drug molecules. assist in investigating the mechanism of drug actions and the engineering of the structure of the drug molecules. The ?-lactam antibiotics class is one of the most successful medicines. their mechanism action show a ?-lactam ring opening reaction. penicillins and cephalosporins were both included the?- lactam antibiotics that interfere with the synthesis of peptidoglycan, which it is the main component of the bacterial call membrane. Here, some select indices of medicines from penicilli and cephalosporin antibiotics were discussed and the effect of N-pyramidality, amide resonance (change in the C-N and C=O length bond), ring strain energy (RSE), amide resonance energy (ARE), angular strain, Cohen’s distance and reactivity indices have calculated by QM-DFT/B3LYP/6-31G* method.The obtained results show that the distance of the carboxyl functional group with the carbonyl of the ?-lactam ring is shorter in the active structures (the Cohen’s distance is between 3.0 to 3.9?) as compared to those observed on the inactive geometries (with more than 4.1? Cohen’s distance). A comparison was also made between the structural parameters mentioned above for penicillins and cephalosporins, and the diagram was draw for each of them.the results were reported. lower values of pyramidality, angle strain and ring strain energy for cephalosporins   in comparison with penicillins suggests that cephalosporins are more stable against ?-lactamase. However, this study are important for the drug design branch and designing of the higher these factors are not sufficient to determine stability. So, the reaction between these drugs and ?- lactamase shoud also be investigated. The results of antibiotic structures before and after synthesis.  (Keywords: Penicillin, Cephalosporin, ?-lactam, N-pyramidality, amide resonance energy (ARE ring strain energy (RSE), Cohen’s distance, QM-DFT-B3LYP/6-31G* method

   اين پايان نامه حاوي دو پروژه تحقيقاتي مي باشد كه چكيده آن ها در زير آورده شده است:    در بخش اول اين پايان نامه،الكترود كربني شيشه اي با نانولوله هاي كربني چند ديواره ، نانوذرات طلا وپليمر اسيدآمينه سرين   اصلاح شد. مطالعه الكترود اصلاح شده توسط روش ميكروسكوپي الكتروني روبشي FESEM ، EDS ، ولتامتري چرخه اي و طيف سنجي امپدانس الكتروشيميايي وجود يك نانوكامپوزيت رسانا بر روي سطح الكترود را نشان داد. در حضور پروژسترون ، يك پيك اكسيداسيون مشخص به دست آمد كه در پتانسيلهاي كمتري نسبت به الكترود اصلاح نشده ظاهر شد. تركيبات الكترود و شرايط آزمايشگاهي براي تعيين حساس پروژسترون بهينه شدند. يك منحني كاليبراسيون خطي در گستره غلظتي(Mµ0.001-2.0 ياng/ml 0.31 - 636) و حد تشخيص   nM0.2 ( ng/ml0.063) بر اساس( S / N = 3) بدست آمد. تكرارپذيري روش با انجام 6   اندازه گيري تكراري از پروژسترون (1) بر حسب انحراف استاندارد نسبي %RSD   ... محاسبه گرديد. تكثير پذيري روش با تهيه ... الكترد با روش مشابه و اندازه گيري پروژسترون (...مولار) بر حسب %RSD بدست آمد. الكترود اصلاح شده ،در تعيين پروژسترون در نمونه هاي سرم خون انسان و نيز در فرآورده دارويي (آمپول) با موفقيت به كار رفت.       در بخش دوم، يك آپتا حسگر براي اندازه گيري حساس و گزينشي پروژسترون استفاده شد. الكترود كربني شيشه اي با گرافن اكسيد احيا شده ، نانوذرات طلا،پليمر اسيدآمينه آرژنين و آپتامر اصلاح شد. خصوصيات الكترود اصلاح شده توسط FESEM   ،EDS، FTIRطيف سنجي زير قرمز-تبديل فوريه   ولتامتري چرخه اي و طيف سنجي امپدانس الكتروشيميايي بررسي شد ووجود يك نانوكامپوزيت رسانا بر روي سطح الكترود را نشان داد. در حضور پروژسترون ، يك پيك اكسيداسيون مشخص به دست آمد كه در پتانسيل هاي كمتري نسبت به الكترود اصلاح نشده ظاهر شد. تركيب الكترود و شرايط آزمايشگاهي براي تعيين حساس   و گزينشي پروژسترون بهينه شدند. يك منحني كاليبراسيون خطي در طيف گسترده اي (nM     0.083   86.69 ng/mL 0.028–300) و حد تشخيص     M 0.03 ( ng/ml0.009) بر اساس( S / N = 3) بدست آمد. . تكرارپذيري روش با انجام ... اندازه گيري تكراري از پروژسترون (...مولار) بر حسب انحراف استاندارد نسبي %RSD   ... محاسبه گرديد. تكثير پذيري روش با تهيه ... الكترد با روش مشابه و اندازه گيري پروژسترون (...مولار) بر حسب %RSD بدست آمد. الكترود اصلاح شده ،در تعيين پروژسترون در نمونه هاي سرم خون انسان، فرآورده دارويي (آمپول) و نمونه هاي شير باموفقيت به كار رفت.

  The preparation of carbon dots using the green method is used in many researches due toUniquq   roperties such as low toxicity, high water solubility, easy surface modification,Strong     rooting, good biocompatibility, easy and cost-effective preparation, and chemicalstability.   In ihis research, a green and simple carbon dots preparation method was presentedusing   apple as a natural source without the need for surface and oxidant inactivationagents or mineral salts. The formation of carbon dots with an average size of 8.64 nmwas confirmed by TEM (Electron Microscopy). FTIR spectrometer showed device presence ofcarbonyl, hydroxyl, carboxylic acid groups. and a double carbon bond on the carbon-surface.In the second work, a simple and cost effective method for spectrophotometric determinationof sulfide is proposed. The Bear law is followed at the wavelength of 427 nm and in aconcentration range of 0.99-9.8 ppm sulfide in the presence of silver nanoparticles.Thismethod   was used to determine sulfide in Qar-e-sou water samples and Mirage Ghanbar.RSD (relative standard deviation) and RE (relative error) were found to be less than 10% forDetermination of sulfide in real samples. In the third work, for the determination of dithionitein the presence of silvernanoparticles, a spectrophotometric method was introducedDetermination at a wavelength of 420 nm was carried out in a concentration range of 0.562-8.317 ppm of dithionite. This method was used for determination of dithionite in flour sampleRSD (relative standard deviation) and RE (relative error) were found to be less 10% fordetermination of dithionite in real samples.

  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.

  Abstract Chloroform is a colorless and odorless liquid and is non-flammable with special smell. This compound has applications is laboratory and industry. The purpose of this study was to determine chloroform in various water samples using two simple colorimetric methods based on the fuji­wara and resorcinol reaction. The variables of this study included time, sodium hydroxide concentration, volumes sodium hydroxide, resorcinol and pyridine. All of the variables were optimized of by experimental design. The samples use for determining of chloroform include drinking water and pool water. The linear concentration range and detection limit obtained by first method using pyridine were 0.0089-1.39 mg/L and 0.0087mg/L respectively, and the linear concentration range and detection limit obtained by second method using resorcinol were 0.007 mg/L and 0.011-1.195 mg/L, respectively. In both methods, relative standard deviation and relative error for determination of chloroform in real samples were less than 10%. These two methods can be used as simple and fast methods for determination of chloroform the method have low cost and can be used to check the quality control of the water in terms of the amount of chloroform in water survey. In the third work, a simple and cost-effective method for the determination of arsenic by spectrophotometry based on the variation of absorbance of silver nanoparticles in the presence of arsenic was proposed. In this work, firstly silver nanoparticles were synthesized by tobacco carbon dots. The linear range and detection limit of method for the determination of arsenic were 0.1-10 mg/L and 0.1 mg/L, respectively.   Relative standard deviation and relative error for determination of arsenic in real rice samples were less than 10%.  

    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.

of controlled release and targeted delivery by using external magnetic field. This studydescribes a rational design for the choose of the functional monomer and cross-linker inorder to develop a targeted delivery system for Rifampicin. Based on literature,methacrylic acid (MAA) as a functional monomer and ethylene glycol dimethacrylate(EGDMA) cross-linker agent with 4:20 molar ratio was investigated for imprinting ofRifampicin on the surface of magnetic core via core-shell technology. Afterwards, theperformance of magnetic-MIP and MIP nanoparticles was tested as anticancer carrier onMCF-7 cell lines, the results of various in-vitro experiments were studied. The percentageof cell cytotoxicity for cancer cells increased from 35% for pure drug to 81% for MMIPnanoparticle, However, no significant change was observed in the cell cytotoxicity onnormal cells.  

  The purposes of this thesis is preparing nanofiltration membranes with high pure water flux and antifouling properties and applying them for decolorization from industrial wastewater. To obtain this target, polyethersulfone nanocomposite membranes modified with three types of carbon nanofillers; graphene oxide, carbon dot and pure multi walled carbon nanotubes and also ionic/ non-ionic surfactants were used to examine the effect of them on preventing the agglomeration of nanoparticles. All of the membranes were prepared via phase inversion method.   The effects of the nanoparticle and ionic and non-ionic surfactants of cetylethremethyle ammonium bromide (CTAB), sodium dodecyl sulfate (SDS) surfactant and Triton x-100 on the morphology and performance of the prepared membranes were perused in terms of pure water flux, antifouling properties and dye rejection. All of the modified membranes were prepared in constant percent of carbon nanofillers (0.5wt.%).   The existence of hydrophilic functional groups on the surface of carbon nanofillers were proved by FT-IR spectra. X-ray diffraction (XRD)   was applied to indicate the crystalline structure of carbon dot and transmission electron microscopy (TEM) was used to examine the size of nanoparticles. Also atomic force microscopy (AFM) images were prepared to study the surface of membranes and water contact angle (WCA) was measured to examine the hydrophilicity of prepared membranes. As well as scanning electronic microscopy (SEM) images were prepared to study the morphology of   membranes and the effect of carbon nanofillers and surfactants on membrane’s morphology. All of the membranes were studied in term of nanofiltration performance by Direct-Red16 rejection as an azo dye and all of   modified membranes show dye rejection above the 90%. Also the optimum membrane(M4) among graphene oxide embedded membranes was selected and that was investigated in order to dye removal from algal wastewater’s Islam Abad treatment plant. This membrane showed dye removal ability near 100%. It is concluded that all of the modified membrane with carbon nanofiller and ionic surfactants displayed better performance in terms of the pure water flux, dye removal and antifouling properties.

  In the first work, carbon dots from beef were used for quantitative analysis of ketotifen fumarate. Synthesized carbon dots have a strong fluorescence emission in the range of 416 nm, which were quenched fluorescence in the presence of ketotifen fumarate. The results of the analysis showed that there is a linear relationship in the range of 7 × -5× (M) and the value of 0/3 (µM) was obtained for the detection limit. This method was used to measure ketotifen fumarate in human and urine samples. Relative Standard Deviation (RSD) and Relative Error (Re) for measuring ketotifen fumarate in real samples were acceptable values. In the second work, a simple and cost effective method for spectrofluorimetric determination of cysteine in the presence of silver nanoparticles was proposed by nitrogen doped carbon dots (prepared from isoniazid) based on the carbon dots fluorescence recovery. Variables affecting the reaction such as: PH, carbon volume, silver nanoparticle volume, phosphate buffer concentration and interaction time, were studied. The determination of the cysteine with a dynamic range of 3 × -6 ×   (M) and the detection limit 3 ? 9 ×   molar done. The method was used to determination cysteine in human plasma and urine samples, and relative standard deviations and relative error were reported.In the third work, nitrogen doped carbon dots (prepared from isoniazid) were used for quantitative analysis of melamine in the presence of gold nanoparticles. The absorption spectrum of gold nanoparticles overlapping with the carbon dots emission spectrum causes the fluorescence of the carbon dots to be quenched through the inner filter effect mechanism, then fluorescence of carbon dots recovery by melamine. The amount of carbon dots fluorescence recovery in a range of 1 ×   -1 ×

  Abstract:Carbon dots (C-dots) are a new OH, -COOH and the bond C=C of aromatic on the carbon dots surface. The green tea carbon dots exhibit UV-Vis absorption at 275nm. Upon the maximum excitation at 340 nm, The synthesized CDs emitted bright green fluorescence centered at 480 nm.  In ­  hy;the second work, a simple analytical probe for the spectrophotometric determination of iron (III) based on measuring the absorbance of the complex formed between CDs and Fe3+ was developed. The behavior of various factors which affect the reaction i.e. concentration of carbon dots and pH were investigated by central composite design (CCD). Beer's law was found to be followed in concentration range of Fe3+ as 1- 900 ?M at 335 nm in presence of the green tea carbon dots with a correlation coefficient of (R2 =0.9977) and a limit of detection (LOD) of 0.2?M. To explore the practical application of our method for Fe3+ ion detection in a real water sample, we studied three water samples, well water, Niloofar and Yavari wetland waters. The RSD (relative standard devation) and RE (relative error) in determination of iron in real samples was lower than 10%.In third work, a facile and economical method for the spectrophotometric determinationof lead based on measuring the absorbance of the complex formed between Pb2+ andCDs was developed. This probe exhibited a great linear response (R2 = 0.9984) towards Pb2+ in the concentration range of 1- 900 ?M with a detection limit of 0.57?M. This methodwas applied to determine lead in well, Niloofar and Yavari wetland water samples. The RSD (relative standard devation) and RE (relative error) in determination of lead in real samples was lower than 5%.In fourth work, a sensor array was designed to detect various types of water. Several water samples were used in this work: Tagh bostan, Niloofar and Yavari wetland water samples. The basis of this method is that, various water samples interact differently with the mixture of cations and CDs. The color change resulting from this interaction is recorded by the digital camera and the RGB color code was obtained using Get Data Graph Digitizer software. The data was evaluated using two methods of chemometrics: HCA (Hierarchical Cluster Analysis) and LDA (Linear Discriminant Analysis). Both of methods differentiated the different types of water correctly.

  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.

  AbstractThe synthesis of molecular imprinted polymer nanostructures (MIP/  ), based on magnetic core-shells gives access to intelligent nanocarriers for drug delivery with two obvious features of controlled release and targeted delivery by using external magnetic field. This study describes a rational design for the choosing the functional monomer and cross-linker in order to develop a targeted delivery system for Zidovudine (AZT). Two functional monomers methacrylic acid (MAA) and itaconic acid, and two cross-linkers Ethylene glycol dimethacrylate (EGDMA) and Trimethylolpropane triacrylate (TMPTA) were investigated. The imprinting factor for all polymers were calculated according to the adsorption experiment. Regarding the results of polymers imprinting factors, itaconic acid and Ethylene glycol dimethacrylate were chosen. By using core-shell technology, the resulting polymer was synthesized on the surface of magnetic core. Demonstrated, the resultant magnetic polymer had a highest imprinting factor (I = 4.57) compared to other designed polymers (compared to the polymer without magnetic core (I = 2.52)). Afterwards the performance of magnetic-MIP and MIP nanoparticles was tested as anticancer carrier, and the results of various in-vitro experiment were studied. The percentage of cell cytotoxicity for cancer cells increased from 14% for pure drug to 74% for MIP and 91% for magnetic MIP Nano-particle, However, no significant changes was observed in cell cytotoxicity on normal cells.

In this research, a green and simple carbon dots preparation method was presented using lentil as a natural source without the need for surface and oxidant passivation agents. The production yield of carbon dots is 15.5% (w / w). The formation of carbon dots with an average size of 12 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 on the surface on carbon dot, and a carbon double bond on the carbon dot. The absorption spectrum of carbon dots with the maximum absorbance was recorded at 273 nm, and the emission spectrum with a maximum emission at 415 nm and after excitation at of 340 nm were recorded. The fluorescence emission sustainability for these nanoparticles is reported to be about 10 days.In the second research, a simple and cost effective method for spectrophotometric determination of Fe (II) based on the interaction with carbon dots is proposed. The Bear law was obeyed at 315 nm and in concentration range of 2.00?10-6- 2.00?10-3 molar of Fe (II) in the presence of carbon dots. This method was used to determination Fe (II) in tap water samples and mineral water of the Kimia Company. Relative standard deviation (RSD) and relative error (RE) were found to be less than 10% for the determination of Fe (II) in real samples.In the third work, for the determination of Fe (III), in the presence of carbon dots, fluorimetric method was used. The emission of carbon dots at 415 nm was recorded in a concentration range of 2.00?10-7- 2.00?10-5 of Fe (III). This method was used to determin Fe (III) in tap water samples and mineral water of the Kimia Company. RSD and RE were found to be less than 10% for the determination of Fe (III) in real samples.In the fourth work, the interaction between carbon dots and various surfactants was investigated. Using the principal component analysis and the theory of formation of the complex, the critical micelle concentration, the formation constant of surfactant complex and carbon dots, and the formation constant of the complex between micelle and carbon dots for surfactants SDS and CTAB were calculated  

  A new complex, [Pt(valcyte)(DMSO)Cl]Cl, in which valcyte (trade name) served as valganciclovir hydrochloride drug ([2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate), was synthesized and characterized by different physicochemical methods. Binding interaction of this complex with calf thymus DNA (ct-DNA) has been investigated by multi-spectroscopic techniques. The complex displays significant binding properties with ct-DNA. The results of fluorescence and UV–vis absorption spectroscopy indicated that this complex interacted with ct-DNA in a groove-binding mode, and the binding constant was 3.8×104 M?1

  AbstractIn this research we have studied in vitro binding interaction of advantame (AVM) (as an artificial sweetener) and glibenclamide (as an antidiabetic drug) with DNA at physiological pH. DNA binding studies of AVM are helpful to understand AVM–DNA interaction mechanism and to provide guidance for the application and design of new and safer artificial sweeteners. the interactionwas studied by using different methods such as: spectrophotometric, Spectrofluorometric, competition experiments, circular dichroism (CD) techniques.UV–vis study results confirmed that AVM interacted with DNA to form a ground-state complex and values of the Stern–Volmer quenching constant values indicate the presence of a static component in the quenching mechanism. As indicated by the thermodynamic parameters (negative ?H and ?S values), hydrogen bond and van der Waals play a major roles in the AVM–DNAinteraction. The results of the displacement experiments of Methylene blue and Hoechst showed that AVM binds to DNA via intercalate. Furthermore, UV–vis absorption spectra and CD data were used to investigate the structural changes of DNA with addition of AVM, the results indicate that the secondary structure of DNA molecule was changed in the presence of AVM. Furthermore, in the next part of this study, the interaction between DNA and glibenclamide was investigated. UV–vis study results confirmed that glibenclamide interacted with DNA to form a ground-state complex and values of the Stern–Volmer quenching constant values indicate the presence of a static component in the quenching mechanism. As indicated by the thermodynamic parameters (positive ?H and ?S values), hydrophobice force play a major roles in the glibenclamide –DNAinteraction. The results of the displacement experiments of Methylene blue and Hoechst showed that glibenclamide binds to DNA via intercalate. Furthermore, UV–vis absorption spectra and CD data were used to investigate the structural changes of DNA with addition of glibenclamide, the results indicate that the secondary structure of DNA molecule was changed in the presence of AVM.   

  An efficient synthesis route to?-phosphonomalonates from reaction of divergent aldehydes with malononitril and thriethylphosphite, under solvent-free conditions intheone-pot by GO-SO3H   as an acidic heterogeneous nanocatalyst, a relative inexpansive, ecofriendly, easy available, non-explosion, thermally robust, recyclable and easy to handle catalyst at 60°C with excellent yields is described. Unenhanced reaction times, simple reaction protocol and work-up, have been improved synthesis of these materials in the presence of this heterogeneous nanocatalyst.GO-SO3H used to be an acidic heterogeneousnanocatalyst for the synthesis of TetrazoleDerivatives.Thesederivatives were formed from divergent aldehydes, sodium azid and malononitrilinthe one-pot which was efficiently simple and convenient.This method afforded shortreaction time, easy workup, moderate to excellent isolated yields which make this protocol practicaland economically attractive

  Abstract  In this thesis, first the MgO@SiO2@Fe3O4 nano-catalyst was synthesized using Co-precipitation method. Then, this nano-catalyst was used in the transesterification reaction to production of biodiesel. Different variables were effective on both the transesterification reaction and the performance of MgO@SiO2@Fe3O4 nano-catalyst. The main purpose of this research was to identify and optimize these variables in order to achieve the maximum amount of the biodiesel production. These variables were including of calcinations temperature, calcinations time, the weight percent of the active phase to the base. The reaction temperature of 70?C, reaction time of 3hours, molar ratio of alcohol to oil of 12:1, and the weight percent of catalyst to oil of 6%(w/w) were considered as the operating conditions for transesterification reaction. Finally, the calcinations temperature of 650?C, calcinations time of 3 hours and the weight percent of the active phase to the base of 55%(w/w) were reported as optimization conditions. The efficiency of the biodiesel production of 99% was obtained at optimization conditions using the transesterification reaction and in the presence of the MgO@SiO2@Fe3O4 nano-catalyst.The characterization of the MgO@SiO2@Fe3O4 nano-catalyst using different techniques such as XRD, SEM and FT-IR was determined. The XRD results proved existence of MgO cubic crystalline phase into the MgO@SiO2@Fe3O4 catalyst.   Keywords: Co-precipitation method, calcinations temperature, transesterification reaction, nano-catalyst, magnetic nanoparticles, biodiesel

  Density for binary solutions Benzel alchol, 1,3-Di chloro-2-propanol and Diethylene glycole-Dimethyl ether with a their of solutions in a fixed   ressure and temperature ranging from   293.15 to 313.15 K.The additional Excess molar volume, partial molar volume and excess partial molar volume of each of the systems were also measured using density data. The equation used to calculate the values listed is the equation of Redlich-Kyster. The particular molar volume at infinite dilution, excess amounts, as well as the apparent molar volumes of the components was evaluated. Two other parameters in this study were measured are coefficient of thermal pressure and expansion coefficients of thermal pressure. The results showed that excess molar volume for binary solutions Benzyl alcohol+1,3-Dichloro-2-propanol are positive and negative for other systems.

  Advanced oxidation process (AOPs) are being considered because of more efficiency and none second pollution, and are used for remove of diverse pollutant such organic materials, textile dyes, heavy metals and etc. In this research efficiency of photocatalytic advanced oxidation process has investigated color removal of methylene blue fom synthetic sewage by using photocatalyst of BiOCl-ZnO As modified with CTAB and PEG20000 surfactant in a photoreactor. So has devoted The comparison between the two types of surfactants with pure photocatalyst (at the time of synthesis catalyst), characters and efficiency and photocatalyst activity in color removal methylene blue should be investigated and evaluated. Solution concentration, pH and dosage of photocatalyst were evaluated. XRD, SEM, FTIR and DRS analysis were used for both the properties of pure and modified with surfactant and In the whole experiment the criteria of system performance efficiency was spectrophotometery method color removal yield. In sem Images of two types of photocatalysts synthesized with surfactant, It can be seen that Photocatalyst surface is More homogeneous. The results of DRS indicate the positive impact of PEG surfactant in photocatalytic performance in the visible region. X-ray diffraction (XRD) pattern of the BiOCl-ZnO exhibit typical diffraction peaks corresponding to the hexagonal structured ZnO that suitable agreement to literature value (JCPDS card no.80-0075) and the tetragonal phase BiOCl (JCPDS card number 06-0249), respectively. FTIR spectra indicate the presence of elements and related connection. Laboratory optimum condition for the maximum dye removal of methylene blue was found 1g BiOCl-ZnO PEG20000, pH=9.5 and solution concentration 20 ppm.

    In order to improve the disintegration performance and accelerate the disintegration rate of excess sludge, the effect of combined magnetic field and CO2 microbubble technology on the disintegration of municipal waste sewage sludge was investigated. Four numerical variables (magnetic field, CO2 injection, retention time and initial pH) were selected to analyze and optimize the process. The region of exploration for the process was taken as the area enclosed by magnetic field (0-40 mT), CO2 flow rate (0-1 lit/min), retention time (20-180 min) and initial pH (3-11) boundaries. The results were analyzed using response surface methodology (RSM). In order to analyze the process, three dependent parameters as the process responses were studied. The results showed that the disintegration performance of excess sludge was effectively improved in the presence of magnetic field and CO2 microbubble. The sCOD, soluble TKN and PO4-3 concentrations in sludge supernatant increased obviously with increasing CO2 flow rate from 0 to 1 L/min and magnetic field from 0 to 40 mT. This study showed that the initial pH was a key factor affecting the process performance, cell lysis and disintegration. The result showed that acid and base range of pH caused an increase in the excess sludge degradation. It was also observed that the sludge settleability was significantly improved and oxygen uptake rate decreased by 30%. In conclusion, the combined magnetic field and CO2 microbubble pretreatment is an effective method to disintegrate excess sludge.

Metal organic frameworks (MOFs) also known as porous coordination polymers (PCPs) have attracted the attention of chemists, physicists, and materials scientists because of interest in the creation of nanometer-sized spaces and the novel phenomena in them. There is also interest in their application in adsorption. MOFs are typically constructed by connecting secondary building units (SBUs) consist of metal ions with organic connectors to produce various networks. Due to PXRD atterns Adsorb and desorb of Crystal violet into UiO-66 doesn’t any effect on structure. UiO-66 was stable during the absorption and desorption process and can be considered as a reversible adsorbents. The encapsulating of Crystal violet molecules within UiO-66(Zr-MOF) have been carried out successfully with high speed rather those of other MOFs have reported before. It can be seen this MOF used for this work have the comparable capacity between other MOFs, that have been proved by TGA, UV-vis analysis and weighing. The maximum adsorption capacity was 37.77 mg g-1 per 0.1 g of UiO-66. Considering releasing process for UiO-66, it has been ascertained that UiO-66 has good releasing rate, it may be depend on the size of the guest molecule and absorbent pore size.

In this research, photocatalytic degradatio   of aqueous ammonia by Ag doped ZnO under visible light was investigated. The experiments were done under visible light irradiation in an appropriate liquid phase batch reactor. Spectroscopy analysis was used for measuring the concentration of ammonia and produced compounds. The performance of prepared photocatalyst and photoreactor was studied by 26 separate experiments in some condition such as initial solution pH, initial ammonia concentration, catalyst dosage and visible light intensity) as well as their interactions were determined on the removal of NH4+/NH3 by mentioned method. FTIR, SEM, XRD and UV-Vis analysis were used to i  ect specification of prepared photocatalyst. Analysis of the experimental results confirms Ag-doping improve both photoadsorption and photoactivity of Ag doped ZnO under visible light irradiation. Finally, Optimum experimental conditions were found at   ammonia primary concentration=170 ppm, lamp power=250W and pH=11.  

Here, we report a facile and greener synthetic approach Carbon dots by hydrothermal treatment grape and persimmon juice, a bio-resource, in a glass bottle. C-dots can also act as excellent electron acceptors and electron donors, and have promising potential to be oxidized or act as reduce agents. In this paper we will determine the levels of iron present in the tap water,mirage water and river water based on the formation of a coloured complex between iron(II)and 1,10-phenanthroline. Since the iron present in the water predominantly exists as Fe3+, it is necessary to first reduce Fe3+ to Fe2+.This is accomplished by the addition carbon dot.Phenolic compounds are related to healthy dietary habits since they are commonly found in fruits and vegetables.in this work we can determination total phenolic contents of carbon dot by the Prussian blue method and thus determination of carbon dot reducibility. This Results are typically expressed as mg gallic acid/ g sample  

In this thesis, we demonstrate the use of a simple, economical and green approach for direct preparation of CDs with Orange and Onions as a natural carbon source without any further functionalization or modification of the CDs. We will determined the levels of iron present in the sample of real water whit using of a coloured complex between iron and 1,10 Phenanthroline in the presence of carbondots . Phenolic acids as common food ingredients mainly exist in grains such as sorghum, wheat, rice, corn, and fruit such as grape and apples. One of analytical option to assess the phenolic content uses the Prussian Blue assay (PB), also known as Berlin Blue or the ferricyanide method, in which Fe3+ is educed to Fe2+ by the development of the iron (III) hexacyanoferrate (II) chelate, Fe4[Fe(CN)6]3, in acidic medium to keep the iron complex solubilized (color stability in the test tube). In this assay, the reducing substances are oxidized by the hexacyanoferrate (III) ion and form hexacyanoferrate (II) ion, [Fe(CN)6]4. Then, [Fe(CN)6]4 reacts with Fe3+ (ferric ion) to yield the ferric ferrocyanide, the so-called Prussian Blue complex. Also, we used synthesized carbondots as reducing agents.  

. In an effort to improve cancer treatment, are provide new drug delivery systems. In this system a certain amount of drug is sent into the cell using a suitable carrier. Carbon nanotubes divide to two categories such as Single-walled and multi-walled carbon nanotubes. Due to unique properties such as high electrical conductivity and high mechanical strength are used in various branches of science. Size, geometry and surface properties of these structures including high surface area to volume ratio, has made them good candidates for using the nanoparticles as drug delivery systems.The goal of this thesis is to study the properties of carbon nanotubes as drug delivery carriers, which have been studied in two parts such as diffusion flow of drug molecules inside single-walled carbon nanotubes and adsorption of drugs on the outer surface of multi-walled carbon nanotubes.According to empty spaces of inside of carbon nanotubes to encapsulate medicines, carbon nanotubes can be use as carriers for drug delivery. In this study theoretically have been investigated diffusion flow of anti cancer medicines (i.e Carmustine(1), Lomustine(2), Ifosfamide(3), Azathioprine(4), Gemcitabine(5), Procarbazine(6) and Methotrexate(7)) through single-wall Armchair (10, 10) carbon nanotubes. While the dynamic flow is done with the nanometer-scale analogue of macroscopic scale fluid flow through pipes. The selected method to optimize the selected anti cancer medicines (1-7) was Semiempricial/PM6 and molecular mechanic method (MMFF 94) to optimize the selected nanotube. Different aspects were considered and discussed.In notice to surface properties of carbon nanotubes, in the second part, theoretically and experimentally have been investigated adsorption of anti-cancer medicines on the outer surface of multi-walled carbon nanotubes. Each of the molecules were calculated and optimized by Semiempricial/PM6. Layers of nanotubes separately were optimized by molecular mechanic method. Then were evaluated, calcelated and optimized the different modes of medicine on carbon nanotubes and were calculated the best position by using the calculation and comparing of stable energy and this method were reapeated for all medicines.Also, experimentally were evaluated Encapsulation efficiencies (EE), loading capacities (LC), and release profiles of Azathioprine and Methotrexate medicinesadsorbed on multi-wall carbon nanotubes (MWCNTs) were also evaluated using dialysis bag diffusion technique.There was a good agreement between the theoretical and experimental results

  Metal–organic frameworks (MOFs) are an intriguing class of hybrid materials, that are built by assembling metal centres with organic linkers. the bonding between the inorganic and organic parts may be covalent, coordinative or based on van-der-Waals interactions, the so-called Metal-Organic-Frameworks (MOFs) or coordination polymers. MOFs are synthesized from solution under solvothermal conditio   typical solvents are water, ethanol, methanol, dimethylformamide (DMF) or acetonitrile. In this research adsorption and desorption of the drug phenazopyridine hydrochloride (PAP), its structural affects and kinetic surveys using three Zr-MOFs have studied. Absorption and desorption of these guests in highly stable three-dimensionlal (3D) porous coordination polymers UiO-66, UiO-66-NH2 and UiO-66-vac was investigated. The samples were characterized with powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), Nitrogen sorption (BET) analysis, thermogravimetric analysis (TGA), and UV–vis spectroscopy. The delivery of drugs from MOFs performed in ethanol at room temperature under continuous stirring was determined by PXRD, UV-vis spectroscopy and FT-IR spectrums. The delivery of drugs in ethanol increases with time, it indicates that the drugs release are governed by the host-guest interaction. Similar behaviors were also observed in the desorption of all guests from all three MOFs. study of experimental results on phenazopyridine hydrochloride adsorption affinity in comparison with quantum results , to complete the relationship between theory and practical experience in the analysis of the results

In the first work, we presented a simple, sensitive and selectivity method for Spectrophotometric measuring of hydrogen sulfide in the samples of air by Rhodamine B. This method is as a reagent in an acid environment based on Hydrogen Sulfide reaction with Rhodamine B. Rhodamine B had the maximum emission in wavelength of 548 nm and increasing the Hydrogen Sulfide for doing calibration in concentration range of 0.50- 20.00 mg L-1 by determination range of 0.08 mg L-1 is linear. The optimal conditions of variables, that have effect on reaction, were investigated by using from Central Composite Design (CCD) method. The mentioned method was successfully used for measuring Hydrogen Sulfide in air samples including the environmental air of water and wastewater refinery of Faraman Industrial Town and environmental air of Sulfur Springs of Mahidasht. RSD is calculated less than 5% in real samples in measuring Hydrogen Sulfide and this method is without any interventions. For investigating validity of findings resulted from this method, Methylene Blue Standard Method was used for measuring Hydrogen Sulfide   In the second word, one Paper Bale Sensor was proposed as a method for measuring data resulted from colorimetric in place which is a simple and the most low cost solution for measuring Hydrogen Sulfide in the Air. is a 1.2 cm diameter plane paper disk which has been stained to Rhodamine B and HCl reagents with optimal concentrations obtained by response level method. After introducing standard sample/ solution to sensor, the Hydrogen Sulfide with Rhodamine B reagent responded on sensor and created a dull pinkish combination. image was captured 20 minutes after sample increasing and the Hydrogen Sulfide for doing calibration in concentration range of 0.50- 20.00 mg L-1 by determination rangy of 0.08 mg L-1 was linear. The mentioned method was successfully used for measuring Hydrogen Sulfide in air samples including the environmental air of water and wastewater refinery of Faraman Industrial Town and environmental air of Sulfur Springs of Mahidasht