Mostafa Feyzi

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

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

   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.

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.

   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.

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

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

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

   On the basis of the energy storage, importance of chemical energies and the charge transfer, the objective of this research is study on Homo-Cubane and 1-Azahomocubane (C9H10 and C9H10N, respectively; as the high energetic with high stress molecules) and their molecular deformation by stepwise reduction and oxidation states (i.e. C9H10n and C9H10Nn; n=0 & ?1 to ?4 and n=0 & +1 to +4, respectively). In this study, the molecules of homocubane and 1-azahomocubane were optimized to obtain the minimized molecular geometry and the electronic structure by the density functional theory (DFT, B3LYP) using 6-31+G* basis set. Some important properties such as bond order changes, electron densities, frontier orbital (HOMO and LUMO) energies and characters,computed IR spectrum and structural deformation parameters were calculated and investigated for C9H10n and C9H10Nn (n=0 & ?1 to ?4 and n=0 & +1 to +4). The results of the DFT investigations revealed that this compound exhibit excellent performance in the charge changes processes in its reduced and oxidized forms.

  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

  Abstract  Breast cancer is one of the most serious threats to women's health. Currently, conventional treatment methods for cancer, such as chemotherapy and radiotherapy, often prove to be less suitable due to the side effects they induce in tissues and other organs, making them less effective. In recent years, the utilization of nanotechnology has paved the way for the design and synthesis of various nanocarriers that can specifically deliver therapeutic agents to tumor cells. Biopolymer-based nanocarriers, including protein-based nanocarriers, have gained significant attention in research due to their low toxicity, biocompatibility, biodegradability, and ability to modify their structures. Sericin, one of the major proteins in silk, consisting of 18 amino acids, possesses high biodegradability, non-toxicity to normal cells, and also exhibits a pH-charge reversal characteristic, resulting in the increased release of the therapeutic agent in the tumor microenvironment. The anti-solvent precipitation (Asp) method will be employed to prepare the sericin-based protein nanocarrier. In this method, sericin protein is initially dissolved in an organic solvent, and by slowly adding it to a non-solvent, sericin molecules undergo self-assembly to form nanocarriers. This study aims to utilize sericin silk protein-based nanocarriers for encapsulating the anticancer drug cisplatin. It is well-established that cisplatin exerts its cytotoxic properties by binding to nuclear DNA and interfering with DNA replication and transcription mechanisms. In a slightly acidic tumor condition, the surface charge of sericin undergoes a pH-driven conversion from negative to positive, demonstrating that pH can regulate surface charge. The positively charged nanocarriers in the acidic tumor environment, facilitate enhanced interaction with tumor cells due to the charge attraction between the positively charged nanocarrier and the negatively charged surface of the cancer cells.

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.  

AbstractIn this study,the density of binarysystems(Potassium cyanide -water and thio glycolic acid-water) and ternary systems(Potassium cyanide -water-thio glycolic acid)   at temperatures rang of   (293.15k, 298.15k, 303.15k )   and at atmospheric pressure is measured .Fromdensity data, the excess molar volume for each mixture was calculated. additional  excess molar volume data were obtainedby the equation Redlich-Kister. the experimental results showedthat the excess molar volume was negative for all systems and increased withincreasing temperature .In thefollowing, the interactions in the binary and ternary mixtures were calculatedusing molecular dynamics simulation. In liquid phase, by optimized potentialsfor liquid simulations (OPLS) force field, the molecular dynamics simulationshave been carried out and used to calculation of the densities, radialdistribution functions (RDFs), and diffusion of the mixtures with differentmole fractions at 298.15 K and at 1.0 atm. For these mixtures, by moleculardynamic simulation the hydrogen bonding (H- .bonding) interactions wereinvestigated and discussed.  

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

     The am   of this study was to investigate of the adsorption of redreactive anion dye with zinc oxide adsorbent modified with ginger (ZnO/Zingiber) extract and zinc oxide magnet modified (Fe3O4@ZnO/Zingiber

Environmental contamination due to the combustion of fossil fuels and the ending of these resources, as well as the increase of pathogens, has attracted the attention of many governments and researchers to wards replacing and using more efficiency clean fuels to reduce pollution. Biodiesel, has long been considered as one of the major fuels. This kind of fuel, which is a fatty starch, is obtained from oil sources such as vegetable and animal oils during transesterification catalytic process on these oils and fats. Oilseeds plants have high water requirements, but Camelina is also cultivated in drought and rainfed conditions. In this study, extracted Camelina oil via cold- pressing was used for the production of biodiesel. MgO / Fe3O4 @ SiO2 Nano catalyst was synthesized by co-sediment 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 / Fe3O4 @ SiO2 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, and the weight percent of the active phase to the base. The reaction temperature of 70?C, reaction time of 5hours, molar ratio of alcohol to oil of 18:1, and the weight percent of catalyst to oil of 3%(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 / Fe3O4 @ SiO2 nano-catalyst. The characterization of the MgO / Fe3O4 @ SiO2 nano-catalyst using different techniques such as XRD, SEM and FT-IR was determined.

  In this study the nano-absorbent Ag-Y  zeolite was prepared by addition of  AgNO3  and  ion exchange method.  The prepared of nano-absorbent Ag-Y  zeolite   was calcined at 500 ?C , 120 and heating rate of 5 ?C/min. Characteristic  of  ynthesized nano-absorbent Ag-Y  zeolite were carried out by  (SEM),  (BET), (XRD)  and  (FT-IR).  Then, the prepared nano-absorbent Ag-Y  zeolite was used as an efficient absorbent for the removal of sulfur compounds especially Paratoluene thiol from crude oil.  Various variables effect on the absorption and performance of nano-absorbent Ag-Y  zeolite studies and  optimize  these variable  hy  in order to  find the maximum amount of sulfur compounds removal. The results from this optimizatio  including:  weight of  adsorbent dosage: 3 wt.% based on crude oil,  contact  time:  40  min, room temperature, weight percent of  Ag:  15 wt.% based on Y  zeolite weight.   At end of the optimization, the efficiency of removal of   Paratoluene thiol was   attained to 98.1% by using nano-adsorbent  Ag-Y.  Also the adsorption reactio  and  Langmuir and Freundlich isotherms wa  tudied.   Absorption data is very well fitted to Langmuir isotherm model, and reaction kinetics follows the pseudo second-order kinetics

  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

  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

     In this study, outer spherical electron transfer between fullerene C60 and selective neuroleptic drugs (clozapine, droperidol, haloperidol, and meperidine) have been investigated. These drugs are called antipsychotics, anti-fluids and they are used in the treatment of illnesses that are accompanied by hallucinations or delusions. In fact, this study is focused on target drug delivery to the target tissue, a method that is probably more effective than traditional drug delivery methods. In this study, C60 was used as a drug nanocarier due to the lack of body resistance to carbon and the small amount of fullerenes that can pass through and excrete all parts of the body. First, optimize the molecular structure of selective neuroleptic drugs and their nano-complexes with fullerene C60 by using the convenient computational method of quantum mechanics under vacuum conditions and in the 6-31G* base series and the density function theory (DFT) method, with helping Spartan 10 software was designed and optimized. After optimization of the above structures, the dipole moment, structural energies and energy of boundary orbitals (HOMO and LUMO), the distance between HOMO and LUMO levels (?EHOMO-LUMO), charts and UV-Vis data were investiged by DFT-B3LYP / 6-31G * method. Subsequently, the complex of Meperidine and Fullerene C60 were evaluated by DFT and TD-DFT methods using Gaussian software. The main purpose of these calculation was evaluating some of the electro-optical properties of this complex, including the determination of bipolar momentum, relative stability and electron transfers, in excited state. In base state calculations, including structural optimization and NBO analysis were used the B3LYP method and for calculations in excited state   were used CAM-B3LYP method. According to the studied complex was used 6-31G++**.   The formation energy of this complex was calculated about 4.21 Kcal.mol-1, indicating that it is London force, the dipole moment is about 2.33 D, which is partially capable of dissolving in polar solvents such as water, so this drug system can be used for Meperidine drug and its family medicine. In this process, physicochemical parameters, such as free electron transfer energeis (?Get ), free activation energies (?G#et) and electron transfer rate constants (ket) and measurement of electromagnetism wavelengths (?max) in outer spherical photoelectron transfer process for the super-molecular nanocomplexes in this study was calculated by Rem-Wheeler equation and the equations for Marcos theory and Plancks equation. Also it be noted that the design of nanocomplexes, which are synthesized and proposed in chemistry texts for the first time, are one of the most promising innovations in the use of target drug delivery.The results were indicated that with binding of neuroleptic drugs to fullerenes, the energy of gap decreased and the bipolar moment increased. As a result, electron transfer was easier, so it can be concluded that the reactivity in the nano-carrier drug is increased than drug only. In addition, solubility in polar solvents (for example, water) has been increased. This result can consider in the pharmacy for these drugs and similar systems

  In this research project, First, the La/CaO nano-catalyst was synthesized using microemulsion method. In the next stage, the La/CaO nano-catalyst was used in the transesterification reaction to production of biodiesel. Different variables influenced both the transesterification reaction and the performance of La/CaO nano-catalyst. The results of the optimization of variables include the following:  Calcination temperature of catalyst: 700?C - calcination time: 5 hours - the weight percent of the active phase to the base: 5% - reaction temperature: 70 ?C - reaction time: 5 hours - molar ratio of alcohol to oil: 18: 1 - the weight percent of catalyst to oil: 3%.  At the end of the optimization, the efficiency of the biodiesel production, using the transesterification reaction and in the presence of the La/CaO nano-catalyst, reached   97 %. The next objective of the project was to characterization the La/CaO nano-catalyst using different techniques such as XRD, SEM and BETAnother objective of the project was to investigate the thermodynamics and kinetics of the transesterification reaction in the presence of the La/CaO nanocatalyst. First, the changes in the thermodynamics functions were measured under standard conditions, namely ?rH? and ?rS? based on the governing chemical-physical relationshi   the obtained values ??are ?rH? = 70/8302 kJ/mol and ?rS?= -0/739 kJ/mol.k. In the next step, the transesterification reaction kinetics was studied. The aim was to determine the rate equation of the transesterification reaction and measure the kinetic variables such as the activation energy and the Arrhenius pre-exponential factor.. The obtained values for the activation energy and the Arrhenius pre-exponential factor ??were Ea = 73/6462 kJ/mol and A = 2/ 64 × 107 1/min.

  In this study methanol production mechanism is unchanged and methanol production in micro channel has been investigated and modeled just with change in some operation conditions (temperature, pressure and …). A main difference of micro channel than other instruments is that in micro channel can be achieved industrial scale with coupling several micro channels without change in scale of channels. In other word, with adding multiple micro channels together or put them on each other can increase instrument capacity and produce product in industrial scale without change in yield. While in other common industrial instruments maybe the project fail and change yield with increasing scale from pilot to plant. In addition, small scale of reactor has advantage that energy can be delivered better and more effective. In this work, CFD modeling of micro channel for methanol production has been carried out with Gambit and Fluent in heterogeneous conditions. Methanol is produced by syngas feed and Cu/ZnO/Al2O3 coated on wall of micro channel as catalyst. In order to design experiments, has been used design expert software and CCD method. Factor considered in the design of experiments were temperature, pressure, length and radius of reactor and entrance syngas ratio. Except syngas ratio, other parameters have been investigated, quantitatively. Optimum operation conditions were pressure of 80 bar and temperature of 523 K. In these conditions has been obtained maximum methanol production

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

. 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

In this research project, First, the Li/CaO nano-catalyst was synthesized using microemulsion method. In the next stage, the Li/CaO nano-catalyst was used in the transesterification reaction to production of biodiesel. Different variables influenced both the transesterification reaction and the performance of Li/CaO nano-catalyst. The results of the optimization of variables include the following:  Calcination temperature of catalyst: 600?C - calcination time: 3 hours - the weight percent of the active phase to the base: 40% - reaction temperature: 65 ?C - reaction time: 4 hours - molar ratio of alcohol to oil: 12: 1 - the weight percent of catalyst to oil: 4%.  At the end of the optimization, the efficiency of the biodiesel production, using the transesterification reaction and in the presence of the Li/CaO nano-catalyst, reached   99 %. The next objective of the project was to characterization the Li/CaO nano-catalyst using different techniques such as XRD, SEM and BET. The XRD method showed that the Li/CaO catalyst included three compounds of CaO and Ca(OH)2, each having cubic crystalline phase. Likewise, the size of the synthesized nanoparticles was in the range of 20-50 nm. The BET method made possible the interpretation of the Ce-Ba/CaO nano-catalyst performance in the transesterification reaction based on the surface area, pore volume, and the diameter of the nano-catalyst.Another objective of the project was to investigate the thermodynamics and kinetics of the transesterification reaction in the presence of the Li/CaO nanocatalyst. First, the changes in the thermodynamics functions were measured under standard conditions, namely ?rH? and ?rS? based on the governing chemical-physical relationshi   the obtained values ??are ?rH? = 329/32 kJ/mol and ?rS?= 1/038 kJ/mol.k. In the next step, the transesterification reaction kinetics was studied. The aim was to determine the rate equation of the transesterification reaction and measure the kinetic variables such as the activation energy and the Arrhenius pre-exponential factor. The results indicated that the rule of the transesterification reaction rate was r = k [TG] [MeOH], which is a pseudo-second order equation. The obtained values for the activation energy and the Arrhenius pre-exponential factor ??were Ea = 123/42 kJ/mol and A = 4/ 97 × 1014 mol/lit.s.