زهرا فخري

   بيماري آلزايمر يك بيماري تحليل‌برنده عصبي است و اصلي‌ترين علت زوال عقل (دمانس) در سراسر جهان به شمار مي‌رود. تا به امروز درمان‌هاي موجود براي اين بيماري محدود هستند. يكي از دلايل اين محدوديت، دشواري در درك كامل علل بروز بيماري و همچنين وجود سد خوني–مغزي است، كه يك مرز نيمه‌تراوا بوده و از ورود مولكول‌هاي محلول به سيستم عصبي مركزي جلوگيري مي‌كند. بنابراين، نياز به بررسي رويكردهاي جديد براي هدف‌گيري دارو به سمت مغز وجود دارد. با وجود محدوديت‌ها و موانع يادشده، تحقيقات در زمينه? انتقال دارو از مسير بيني به مغز به توسعه? پلتفرم‌هاي اميدبخشي منجر شده است كه از پتانسيل بالايي براي بهبود قابل توجه رسانش دارو به مغز برخوردارند. اين موفقيت از طريق هدف‌گيري مسيرهاي خاص بيني، بر اساس ويژگي‌هاي مولكول دارو و سيستم دارورساني، حاصل شده و رسانش مؤثر دارو به بخش‌هاي مختلف مغز را امكان‌پذير كرده است. بررسي اين حوزه? مطالعاتي مي‌تواند به توسعه? سامانه‌هاي جديدتر و كارآمدتري بينجامد كه درمان بيماري‌هاي CNS را به‌طور چشمگيري بهبود مي‌دهند. در حال حاضر، مهاركننده‌هاي آنزيم استيل‌كولين‌استراز تأييدشده توسط سازمان غذا و داروي آمريكا براي درمان بيماري آلزايمر شامل donepezil (Dnp)، Rivastigmine (Rv) و galantamine (GLn) هستند. شواهد حاصل از مطالعات حيواني نشان مي‌دهد كه Rv در نواحي قشر مغز و هيپوكامپ، كه بيشترين تأثير را از بيماري آلزايمر مي‌پذيرند، مهاركننده? قوي‌تري نسبت به ساير AChEIs است. در سال‌هاي اخير، نانوذرات كه قادر به انتقال مولكول‌ها از سد خوني–مغزي هستند مورد توجه فراوان قرار گرفته‌اند و رويكردي اميدبخش براي رسانش هدفمند دارو به مغز محسوب مي‌شوند. در اين مطالعه، هدف بر آن است كه  نانوذرات كيتوسان اصلاح‌شده با آرژنين و سيستئين  را براي  تجويز داخل‌بيني ريواستيگمين  در درمان علامتي بيماري آلزايمر سنتز و شناسايي كنيم. نانوذرات مزاياي خاصي براي دارورساني بيني دارند؛ به دليل اندازه كوچك، نسبت سطح به حجم بالا و توانايي عبور مؤثر از لايه مخاط، اگر به‌خوبي طراحي شوند، مي‌توانند از سد مخاطي عبور كنند، از پاك شدن مخاطي جلوگيري كنند و زمان ماندگاري دارو در محل جذب را افزايش دهند، كه شانس انتقال به مغز را بالا مي‌برد. در اين زمينه،  كيتوسان  به‌عنوان پليمر پايه جذاب انتخاب شده است به دليل ويژگي‌هايي مانند زيست‌سازگاري عالي، زيست ‌تجزيه ‌پذيري، خواص مخاط ‌چسبي، سميت پايين و توانايي در باز كردن موقت اتصالات محكم بين سلول‌هاي اپيتليال. براي تقويت بيشتر چسبندگي مخاطي و نفوذپذيري، كيتوسان را به‌صورت شيميايي با  آرژنين و سيستئين  اصلاح كرديم؛ آرژنين گروه‌هاي كاتيوني اضافي فراهم مي‌كند كه تعامل الكترواستاتيكي با مخاط منفي بيني را تقويت مي‌كند، در حالي كه سيستئين گروه‌هاي تيول معرفي مي‌كند كه قادر به تشكيل پيوند دي‌سولفيدي با گليكوپروتئين‌هاي مخاط هستند و در نتيجه زمان ماندگاري و نفوذ از اپي‌تليوم بيني را بهبود مي‌بخشند. براي تأييد اتصال موفق آمينواسيدها به اسكلت كيتوسان، آزمون‌ها و تكنيك‌هاي مشخصه ‌يابي مختلف به ‌كار گرفته شدند، سپس بهينه‌سازي پارامترهاي فرمولاسيون و بررسي الگوي رهايش دارو از نانوذرات اصلاح‌شده انجام گرديد. انتظار مي‌رود اين سامانه نانوذره‌اي كيتوسان اصلاح‌شده با آرژنين و سيستئين به‌عنوان يك حامل كارآمد و زيست‌سازگار براي تجويز داخل ‌بيني ريواستيگمين عمل كند و زيست‌دسترس‌پذيري و اثربخشي درماني آن را در درمان علامتي بيماري آلزايمر بهبود دهد، و همچنين باعث  كاهش عوارض جانبي ريواستيگمين  شود، با امكان استفاده از  دوزهاي درماني پايين‌تر، هدف‌گيري بهتر به مغز و كاهش توزيع سيستميك.

  This work reports the synthesis, characterization, andbiological evaluation of two zinc(II) complexes derived from the Schiff base ligand 2-[N-(2-hydroxyethylammonio-ethyl)imino methyl]phenol (HAIP). The ligand provides O and N donor sites, enabling the formation of stable coordination frameworks with zinc(II). Two halide complexes, [Zn(HAIP)Br?] and [Zn(HAIP)Cl?], were synthesized and studied for their antioxidant, cytotoxic, and antibacterial activities. The DPPH assay revealed concentration-dependent radical scavenging, with [Zn(HAIP)Cl?] exhibiting slightly higher activity (84.26 ± 1.69% at 400 µg/mL) than [Zn(HAIP)Br?] (80.06 ± 2.21% at 400 µg/mL). Both complexes showed significant dose- and time-dependent cytotoxicity against gastric (AGS) and prostate (PC-3) cancer cell lines, with [Zn(HAIP)Cl?] reducing viability to 18.78 ± 1.63% (AGS) and 20.33 ± 0.47% (PC-3) at 400 µg/mL after 72 h. Antibacterial studies indicated that [Zn(HAIP)Cl?] inhibited Escherichia coli (14.83 ± 0.23 mm) and Staphylococcus aureus

   A ternary nickel(II) complex, [Ni(GFS)(Phen)(H2O)]Cl, was synthesized using guaifenesin (GFS) as a tridentate ligand and 1,10-phenanthroline (Phen) as a co-ligand. The product was obtained in good yield and characterized by elemental analysis, UV–vis, FT-IR, and molar conductivity, which confirmed its formulation and coordination pattern. The binding properties of the complex toward calf-thymus DNA (ct-DNA) were explored through multi-spectroscopic techniques including UV–vis absorption, competitive fluorescence displacement, circular dichroism (CD), and viscosity measurements, supported by molecular docking. The results indicated a spontaneous interaction with binding constants on the order of 103 M-1, involving both intercalative and minor-groove binding modes (partial intercalation). Docking simulations revealed stabilizing hydrogen bonds and electrostatic contacts with B-DNA, accompanied by spectral and viscosity changes consistent with perturbation of the DNA helix. Cytotoxic effects were assessed in vitro against AGS gastric and PC-3 prostate cancer cell lines using the MTT assay. The Ni(II) complex reduced cell viability in a dose and time-dependent manner, with the highest inhibition observed at 640 µg mL-1 after 72 h. Antioxidant potential was confirmed by DPPH radical-scavenging assays, where the complex displayed stronger activity than guaifenesin alone. The interaction of the complex with human serum albumin (HSA) was also examined via UV–vis, fluorescence quenching, site-marker displacement, CD spectroscopy, and docking studies. The data showed effective binding accompanied by minor conformational changes of HSA. Overall, the synthesized [Ni(GFS)(Phen)(H2O)]Cl complex demonstrated significant DNA-binding affinity, antioxidant activity, and anticancer potential, alongside measurable protein-binding interactions, highlighting its promise for further biomedical investigation.

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.

   this study, the preparation of heterogeneous Ca-CeO nanocatalyst by microemulsion method and its use as a catalyst in the transesterification reaction for biodiesel production from sunflower oil are investigated. Different variables, including Ca to Ce molar ratios, calcination conditions, reaction temperature and time, alcohol to oil molar ratio, and catalyst to oil weight percentage, affect the transesterification reaction and the performance of Ca-CeO nanocatalyst. One of the goals of this project is to optimize these variables in order to achieve maximum biodiesel yield. According to the results of optimizing the operating conditions for biodiesel production in the presence of Ca-CeO nanocatalyst during the esterification process with sunflower oil, at a calcination temperature of 800 and a calcination time of 5 hours, a molar ratio of (2:1) Ca to Ce, a reaction temperature of 65, a reaction time of 3 hours, a molar ratio of methanol to oil of 15:1 and a weight percentage of catalyst to oil of 5%, a yield of 95.99% has been reported. The prepared Ca-CeO nanocatalyst has also been investigated by instrumental methods such as SEM, EDAX, XRD, BET and FT_IR.

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.   

   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.

fg 

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

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

  In the present thesis, thepossibility of using different nanomaterials in fabricating effectiveimmunosensors for rapid diagnosis of prostate cancer has been studied, followedby the construction of the corresponding devices.In Chapter 1, we mainlyfocused on the theoretical information about electrochemical biosensors andimmunosensors based on nanoparticles and nanocomposites.In chapter 2, reports the fabrication of a sensitivelabel-free immunosensor for PSA based on the Au  / polyhedral hollow Co-Cu bimetallicsulfide Nanostructure using differential pulsevoltammetry (DPV) and electrochemical impedancespectroscopy (EIS).Chapter 3, we introduced a novel-typeelectrochemical immunosensor for the quantitative detection ofprostate-specific antigen (PSA) using square wave voltammetry and amperometric measurements.The results on the applicability of gold nanoparticles/ hollowcobalt-based sulfide polyhedral as a modifier and silver nanowires@ZIF-67nanocomposite (Ag NWs@ZIF-67) as a label in the immunosensor are reported. .

  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.

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.