kazem mahanpoor
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Application of Box-Behnken Method for Optimization and Modeling of 1,5 –Benzodiazepine Production Reaction by CuFe2O4/Clinoptilolite Nanocatalyst
In this study, the Box-Behnken design (BBD) was used in the response surface method (RSM) to investigate the modeling and optimization parameters in the synthesis of a 1,5-Benzodiazepine. This method was used to optimize the influencing factors in the synthesis process of this material, including the amount of nanocatalyst, temperature, and reaction time. The obtained mathematical model was analyzed by variance analysis. To determine the optimal conditions, graphs of graphic counters and response levels were used. The results showed that the amount of nanocatalyst has the greatest effect on the synthesis reaction of 1.5 Benzodiazepines. The maximum efficiency for the synthesis of the product was determined at a temperature of 283 K, the amount of CuFe2O4/Clinoptilolite = 6 g/lr and time = 60 minutes.
Keywords: Box-Behnken, Optimization, 1, 5-Benzodiazepine, Cufe2o4, Clinoptilolite -
Background & Aims of the Study
Terfetalic Acid (TPA ) is produced in large quantities and used in various industries. Besides, TPA is among the main sources of water pollution in industrialized countries. TPA photo-degradation process was performed in a Circulating Fluidized Bed Reactor (CFBR) by one Ultraviolet type A (UV-A) lamp and ozone generator with MnFe2 O4 /Willemite photo-catalyst.
Materials and MethodsIn this research, the nanoparticles of MnFe2 O4 and Willemite were synthesized by co-precipitation reactions and wet mixing method, respectively. Then MnFe2 O4 / Willemite was synthesized by the immobilization of MnFe2 O4 on Willemite by mechanical method. Full factorial experimental design with 4 factors, including the pH, the initial concentration of TPA, the amount of Catalyst (Cat.), and O3 dosage was used for modeling and optimizing the process.
ResultsIn the optimal conditions, the amounts of pH, TPA, Cat., and O3 were obtained equal to 9, 20 ppm, 1.5 g/L, and 2.17 mg/h, respectively. In these conditions, degradation efficiency was obtained to be 98.2695%, and decomposition kinetics was determined as pseudo-first-order with Kapp=0.2707 min-1, kLH=3.729 ppm min-1, and kadd=0.051 ppm-1.
ConclusionComparing experiments results in different processes, such as UV, UV-Cat, O3 , UVO3 , Cat-O3 , and UV-Cat-O3 revealed that photo-catalytic ozonation (O3 /MnFe2 O4 /Willemite) in the presence of UV for degradation of TPA in an aqueous environment, present the higher efficiency.
Keywords: Terephetalic acid (TPA), Fluidized-Bed, Advanced oxidation, Fullfactorial, Decomposition -
In this paper, the precipitation method has been used to stabilize Fe2O3 particleson Bentonite zeolite (BEN). Fe2O3/BEN catalysts have been characterized byscanning electron microscopy (SEM), X-ray diffraction (XRD), and Brunauer-Emmett-Teller (BET) surface area analysis. Artificial neural network (ANN)was used for modeling the photocatalytic degradation of Sunset Yellow FCF(SYF) azo dye in aqueous solution under irradiation in the batch photoreactor.The parameters including pH, catalyst amount, dye concentration and H2O2concentration was applied as input; the output of the network was degradationpercentage. Modeling the results of the photocatalytic degradation of dye using afeed-forward, backpropagation three-layer network, topology (4:7:1) with fourneurons in the input layer, seven neurons in the hidden layer, and one neuron inthe output layer was used. Comparison between data obtained from ANN andexperimental data indicated that the proposed ANN model provides reasonablepredictive performance. The optimum conditions were as follows: pH= 4, catalystamount=60 mg/L, dye concentration =50 ppm and H2O2 concentration =32ppm. The chemical oxygen demand (COD) analysis of the dye under optimumconditions showed a 91% reduction in 80 min period.
Keywords: Fe2O3, Bentonite, Artificial Neural Network, Photocatalyst, Sunset Yellow FCF -
In this study, silver nanoparticles (AgNPs) were synthesized by using Malva sylvestris flower extract. Different parameters such as, pH, extract volume, silver nitrate concentration, temperature and reaction time were controlled correctly and the effect of them on the synthesis of nanoparticles were investigated. Some of techniques like, UV-Vis, FTIR, SEM, TEM, and XRD were used to analyze the characteristics of AgNPs. According to our results, the shape and size of nanoparticles were spherical and about 20 - 30 nm range, respectively. In addition, the surface plasmon resonance (SPR) of nanoparticles occurred in 445 nm. The effect of catalytic activity AgNPs synthesized on the reaction Sodium Borohydride (NaBH4) with Methylene Blue (MB) and its antibacterial activity on (Escherichia coli, Staphylococcus aureus, Bacillus subtilis and Salmonellatyphy murium) as a references bacteria have been studied. Also, the effect of Malva sylvestris flower extract on them was measured and analyzed precisely. The results showed ability of catalytic activity on the reduction of MB. Further, synthesized nanoparticles have significant ability antibacterial activity against gram negative bacteria (Escherichia coli and salmonella typhy murium).Keywords: Nanoparticles, Malva Sylvestris, Antibacterial assay, Catalytic activity
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The main purpose of this study was to investigate the photocatalytic decomposition of the antibiotic Cefazolin (CFZ) from aqueous solutions using a new effective catalyst. This catalyst was made of α-Fe2O3-supported nanoparticles on a metal-organic framework (MOF). The synthesis of Nano α-Fe2O3 photocatalyst was performed by the reflux condensation method. The MOF was synthesized using Cadmium nitrate and Terephthalic acid and Nano α-Fe2O3 supported on MOF using a solid-state distribution (SSD) method. FTIR, XRD, SEM, EDX, N2 adsorption-desorption and TGA technique were used for the identification of the catalyst. Analysis of these results revealed that α-Fe2O3 circular nanoparticles bonded together and occupy a large area on the MOF crystal surfaces. The BET surface area and the pore diameter of the catalyst obtained were 479 m2g-1 and 3.86 nm respectively. UV/H2O2 photocatalytic processes were applied for the decomposition of CFZ from aqueous solutions. This process was optimized and modeled using the full factorial method. Initial concentrations of CFZ, pH, α-Fe2O3/MOF amounts and initial concentration of H2O2 were the variables for the determination of optimal conditions and mathematical models. The highest degradation percentage of CFZ in the optimum condition (CFZ=30 ppm, pH=8, H2O2=5ppm, catalyst=150mg.l-1) was 85.88%. This photocatalyst reaction has pseudo-first-order kinetic with a constant rate of 0.0752 min-1 and it also matched the Langmuir–Hinshelwood model.Keywords: Photocatalyst, Cefazolin, α-Fe2O3, Metal-organic framework, Solid-state distribution
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ZnFe2O4/Copper slag (CS) which is an environmentally friendly and cost-effective catalyst was produced by co-precipitation methods and a thermal process. The synthesized catalyst was characterized by XRD, SEM, EDX and BET surface area analysis. The X-rays diffraction pattern confirmed that the crystal structure of ZnFe2O4 after stabilization on CS zeolite has not changed. The SEM images showed that, despite their varying sizes, the particles all have the same shape. Photocatalytic activity of the catalyst was tested for the degradation of ethylbenzene (EB) in water by UV + H2O2 method in the reverse-flow packed bed photo reactor. The process optimization and modeling were performed using the full factorial method. The initial concentration of EB = 30 ppm, pH = 9 and initial H2O2 concentration = 15 ppm were the best conditions. Under ideal process conditions, the removal efficiency of EB was greater than 99.5%. The validity of the Langmuir-Hinshelwood kinetics model was confirmed using EB photocatalytic degradation experimental results. The values of 〖∆H〗^⫲and 〖∆S〗^⫲ for the photocatalytic degradation of EB by ZnFe2O4/CS catalyst in the UV+H2O2 process were calculated based on the transition state theory and gave 1.67 kJ mol-1 and -263.057 J K-1 mol-1 respectively.
Keywords: Photocatalytic Process, Mathematical Modeling, Experimental Design, UV + H2O2 -
In this study, a new and effective catalyst was prepared by supporting the α-Fe2O3 nanoparticles on a metal-organic framework (MOF). The synthesis of nano α-Fe2O3 photocatalyst was performed according to the reflux condensation method. The MOF was synthesized using cadmium nitrate and terephthalic acid. The nano α-Fe2O3 stabilized on the MOF by the solid-state distribution method. The α-Fe2O3/MOF was characterized by FTIR, XRD, SEM, EDX, TEM, N2 adsorption-desorption, and TGA techniques. The α-Fe2O3/MOF was used as a catalyst to the UV/H2O2 photocatalytic decomposition of Cefalexin (CFX) in the aqueous solutions. This process was optimized and modelled using the full factorial experimental design. Initial concentrations of CFX, pH, α- Fe2O3/MOF amounts, and initial concentration of H2O2 were the variables for determining the optimal conditions and mathematical model. The highest decomposition percentage of CFX was 95.84%. The kinetics of this reaction was obtained pseudo-first-order at a constant rate of 0.0769 min-1.Keywords: α-Fe2O3, Cefalexin, Metal-organic framework, Photocatalyst, Solid-state distribution
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Background & Aims:
of the Study: One of the most important environmental pollutants in the alcohol industry is sugar beet molasses. The wastewater of these industries causes the pollution of soil, surface water, and underground water. Iron oxide magnetic nanoparticles have attracted much consideration due to their unique properties, such as superparamagnetism, surface-to-volume ratio, greater surface area, and easy separation methodology. Accordingly, clinoptilolite zeolite has been used due to the low cost and abundance. The purpose of this study was to remove organic and dye pollutants from the wastewater using a new catalyst that can be separated from aqueous solution by magnetic methods and take a step toward the preservation of the environment.
Materials and MethodsIn this study, a new catalyst was prepared by supporting magnetite (Fe3O4) on clinoptilolite zeolite, and the characterization of this catalyst was studied by using scanning electron microscopy images, X-ray diffraction patterns, and nitrogen adsorption/desorption.
ResultsThe experiments were performed in different operational conditions, such as the amounts of photocatalyst and pH. The mathematical equation for estimating the percentage of dye pollutant removal was obtained using the Box-Behnken experimental design. The optimal conditions were determined as the amount of photocatalyst equal to 200 mg L-1, pH equal to 2, and concentration of H2O2 equal to 25 ppm. Removal efficiency in the optimal condition was reported as 85.10%.
ConclusionThe obtained results of the present study showed that the photocatalytic process can be suitable for the removal of dye pollutants from the alcohol industrial wastewater using the supported Fe3O4 nanoparticles on zeolite clinoptilolite.
Keywords: Alcohols, Box-behnken design, Clinoptilolite zeolite, Environmental pollutants, Fe3O4, Nanoparticles, Water decolorization -
میزان زیاد تبخیر از سطح آب، باعث کاهش قابل توجه استفاده بهینه از مخازن آب می شود. یکی از بزرگ ترین مشکلات آب سدها در ایران، از دست رفتن مقدار زیادی از آب از طریق تبخیر سطحی، به علت بالا بودن سرعت تبخیر است. در این پژوهش، کارایی گیاه عدسک آبی به عنوان یک پوشش دوستدار محیط زیست روی آب در کاهش تبخیر سطحی آب مورد بررسی قرار گرفت. برای این منظور، یک سیستم پایلوت طراحی شد که شامل دو حوضچه شیشه ای (آکواریوم) بود. یک حوضچه (حوضچه گیاهی) به عنوان آکواریوم کشت گیاه و ایجاد پوشش گیاهی از آب سد بدون هیچ گونه افزودنی از مواد مغذی گیاهی پر شد و یک حوضچه دیگر (حوضچه غیر گیاهی) از آب سد بدون گیاه پر شد. دیواره آکواریوم ها با ورق آلومینیومی پوشانده شد تا نور فقط از بالای آکواریوم به آن تابیده شود. دو لامپ فلورسنت به عنوان منبع نور در بالای هر حوضچه قرار گرفت. دمای اتاق در 25 درجه سلسیوس ثابت و مدت زمان نوردهی در طول یک شبانه روز، روی 14 ساعت تنظیم شد و به مدت یک ماه، هر 24 ساعت میزان تبخیر آب با استفاده از مقدار تغییر ارتفاع آب در حوضچه ها اندازه گیری شد و اثر پوشش گیاهی، هوادهی و مقایسه پوشش زنده و غیرزنده عدسک آبی بررسی شد. نتایج نشان داد که میزان تبخیر در حوضچه گیاهی کمتر از حوضچه غیر گیاهی است. میزان تبخیر در حوضچه گیاهی و غیر گیاهی به ترتیب برابر با 75/23 و 60/32 درصد بود. همچنین اثر هوادهی بر کاهش تبخیر بررسی شد. هوادهی، رشد عدسک آبی را افزایش و میزان تبخیر را کاهش داد. همچنین نتایج نشان داد که عدسک آبی غیر زنده می تواند به عنوان پوشش روی آب برای کاهش تبخیر استفاده شود. مقایسه نتایج به دست آمده در محیط آزمایشگاه و هوای آزاد نشان داد که میزان تبخیر در هر دو آکواریوم گیاهی و غیر گیاهی در هوای آزاد نسبت به محیط آزمایشگاه بیشتر است.کلید واژگان: عدسک آبی, تبخیرسطحی, پوشش, آب سدThe extremely high rate of evaporation from water surfaces greatly reduces optimal utilization of water reservoirs. One of the biggest problems of water in dams in Iran is the huge amount of water loss through evaporation due to high evaporation rate. In this study, the efficiency of duckweed (Lemna gibba L.) as an environmentally friendly cover on water in reducing water evaporation has been investigated. For this purpose, a pilot system was designed that consisted of two glassy ponds. One pond as duckweed culture medium filled with raw water of the dam without the addition of any duckweed nutrients (plant pond), and another pond filled with raw water of the dam without duckweed (unplanted pond). Duckweed (Lemna gibba L.) was purchased from a typical aquarium market, and it was then cultured and used for batch experiments. The raw water of Aydoghmush dam (Miyaneh, Iran) was used for culture medium. The walls of the ponds were covered to prevent light from entering except at the top and the tow fluorescent lamps (36 W, Pars Co.) as artificial light at the top of each pond were also located (simulating natural climatic conditions). Temperature was maintained at 25 °C, and 14 hours of photoperiod was applied to duckweed. Both ponds were also equipped with an aeration system installed at the bottom of the pond. One of the aquariums as a growth medium and plant covering (planted aquarium) and the other without duckweed as unplanted aquarium were selected (both aquariums were filled with the raw water of the dam without the addition of any duckweed nutrients). For one month, every 24 hours, the amount of water evaporation was measured using the amount of change of water height in the ponds. The effect of plant covering, aeration and comparison of fresh and non-living duckweed covering on reducing surface water evaporation were studied. The effect of plant covering on reducing surface water evaporation in open air (outside) was also investigated. The results showed that the rate of evaporation in the plant pond is lower than unplanted pond. The content of evaporation in the plant and unplanted ponds is 23.75 and 32.60%, respectively. So, plant growth and creating coverage on the water’s surface can be effective in reducing the surface evaporation of water storages such as dams. The effect of aeration on reduction of evaporation was also investigated. The results indicated that aeration enhanced growth rate of the plant and consequently, reduced the water evaporation. This can be due to the following main reasons: 1) increasing the growth rate of the plant and the formation of more plant covering on the surface of the water; 2) the formation of turbulent flow in the surface layer of water and the replacement of water molecules with those molecules that have the potential to escape from the surface of the water. The results also showed that non-living duckweed can be used as a cover on water to reduce water evaporation, and in the open air, by creating plant covering on the surface of the water, 23.53% of the surface water evaporation can be prevented. By comparing the results obtained in the laboratory and in the open air, it is evident that the evaporation rate in both plant and unplanted aquariums is higher than in the laboratory environment, which can be due to exposure to sunlight and wind.Keywords: Duckweed, Evaporation, cover, Dam Water
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Iranian Journal of Chemistry and Chemical Engineering, Volume:38 Issue: 6, Nov-Dec 2019, PP 105 -113In the present work, the solid-state dispersion method has been used to stabilize ZnOon Todorokite (TD). ZnO/TD catalysts have been characterized by SEM and XRD. Optimum process conditions were determined for the removal of Cr(VI) from water using the Taguchi fractional design method. Four controllable factors containing pH, photocatalyst amount, irradiation intensity, and initial concentration of Cr(VI) at three levels were identified for each factor. The optimum conditions were found to be as follows pH= 2, photocatalyst amount= 100 mg/L, irradiation intensity= 7.63 and Cr(VI) concentrations= 15 ppm. In optimum conditions, a first-order reaction to k= 0.1492 min−1 was observed in the photocatalytic reduction of Cr(VI) in water by UV/ZnO/TD.Keywords: ZnO, TD, photocatalytic-reduction, Taguchi, Cr(VI)
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Employing α-Fe2O3 /Mn2P2O7 as a nano photocatalyst for degradation of toluene in aqueous environmentIn this study, α-Fe2O3 nano-spheres are immobilized on the surface of manganese pyrophosphate(Mn2P2O7) support using forced hydrolysis and reflux condensation (FHRC) method. The synthesizedα-Fe2O3/Mn2P2O7 were characterized by FTIR, SEM, BET EDX, and XRD. The photocatalytic activity fromα-Fe2O3/Mn2P2O7 was investigated for the removal of toluene in aqueous solution by UV/H2O2 system. Thechemical oxygen demand (COD) measurements were used to determine the amount of toluene removal.The experiments were designed based on four affecting variables, including pH, catalyst content, initialtoluene concentration and H2O2 at three levels using Box-Behnken experimental design. The results ofthis study showed that α-Fe2O3/Mn2P2O7 as a new photocatalyst has a higher photocatalytic activity thanα-Fe2O3 nanoparticles. Based on the achieved results, the maximum degradation efficiency was 97.14%in optimal conditions.Keywords: Manganese Pyrophosphate, Photocatalyst, α-Fe2O3 nanoparticles, Box-Behnken method, Toluene
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In this research, Zn2SiO4 as a support and MnFe2O4 as a main photo-catalyst were individually syn-thesized and MnFe2O4 was fixed on Zn2SiO4 with solid state dispersion method. MnFe2O4 nano pho-to-catalyst was synthesized by co-precipitation method and reflux condition for 12 hours at 85°C in the presence of urea. For identification of catalysts Fourier-transform infrared (FTIR) spectroscopy, Field emission scanning electron microscopy (FESEM), Energy-dispersive X-ray spectroscopy (EDXS), transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray fluorescence (XRF) and Brunauer-Emmett-Teller (BET) techniques were used. The size of MnFe2O4 was determined about 15 nm after the fixation on the Zn2SiO4. The photo-catalytic efficiency of MnFe2O4/Zn2SiO4 was checked for degradation of aniline aqueous solu-tion utilizing the irradiation of a 1 kW Xe lamp fitted with the AM1.5 filter (to simulate the solar light spectrum) in the presence of H2O2. Degradation process was modeled and optimized successfully ap-plying response surface methodology (RSM) according to Box-Behnken designs. Experiment results were showed that initial concentration of aniline=5.5 ppm, H2O2 initial concentration=5.3 mM, pH=11 and nano photo-catalyst amount =0.4 g/L are optimal conditions and the degradation effi-ciency in this condition achieved is 96%. In the optimum conditions, arrangement of (MnFe2O4/Zn2SiO4)> (MnFe2O4)> (Zn2SiO4) was obtained for efficiency of photo-catalytic degrada-tion of aniline in aqueous solution. Decomposition kinetic equation determined pseudo first order and k=0.0407.Keywords: aniline, Box-Behnken desigin, Design of experiment, MnFe2O4, Zn2SiO4, Nano photo-catalyst, Water Treatment
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In this research, a new effective photocatalyst was prepared by supporting ZnO on a Todorokite (TD). This catalyst was characterized by employing scanning electron microscopy (SEM-EDX) and X-Ray Diffraction (XRD) patterns. The optical properties of the samples were measured by diffuse reflectance spectroscopy (DRS). The purpose of using the ZnO/TD as a photocatalyst was to reduction Cr(VI), which is a pollutant in water. Experiments were carried out under different operating conditions including an initial concentration of Cr(VI), photocatalyst amounts and pH values. To optimize processes and obtain a mathematical model, the researcher used a full factorial design (with three factors at three levels). The optimal conditions were determined where the amount of photocatalyst= 200 mg L-1, pH= 2 and concentration of Cr(VI)= 15 ppm. The reduction efficiency in an optimal condition was 97.73%. The experimental results showed that kinetic was the first order and k= 0.1489 min–1.Keywords: Todorokite, Photocatalytic reduction, Cr(VI), ZnO Nanoparticles, Full factorial experimental design
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In the research, spherical α-Fe2O3 nanoparticles (NPs) were synthesized and supported on the surface of 12-tungstosilicic acid (12-TSA.7H2O) using forced hydrolysis and reflux condensation (FHRC) method. Photocatalytic activity of pure and supported α-Fe2O3 NPs (α-Fe2O3/2-TSA.7H2O) for Tetracycline (TC) and Doxycycline (DC) degradation was investigated using UV/H2O2 process. The products were characterized by FTIR, SEM/EDX, BET surface area and XRD. The experiments were designed considering four variables including pH, the initial concentration of pollutant, catalyst concentration and H2O2 concentration at two-levels and three central point's using full factorial experimental design. The results indicated that supporting α-Fe2O3 NPs caused to improve the filtration, recovery and photocatalytic activity of NPs.Under optimal conditions, 88.44% TC and 87.67% DC were degraded following 50 and 120 min, respectively. The results indicated that reactions follows first-order kinetic and rate coefficient for TC and DC degradation reactions equals to 0.0178 and 0.0074 min–1, respectively.Keywords: Tetracycline, Doxycycline, Full factorial, ?-Fe2O3, ?-Keggin
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Background & Aims of the Study: Azo Dyes are the most hazardous materials in different industries. Dyes and pigments used in industries for applications such as textiles, leathers, papers, foodstuffs, additives, etc. Application amounts of azo dyes in industries which can cause severe health problems in human and environmental pollutant problems. So, color wastewaters decomposition plan are necessary. The purpose of this study, is the application statistical experimental design: photocatalytic decomposition of azo dye Acid Red 14 (AR14) from aqueous solutions using multi walled carbon nanotubes (MWCNTs) particles which was used UV/H2O2 process in photoreactor.Materials and MethodsMWCNTs particles as a catalyst used for the degradation of dye in aqueous solution. MWCNTs particles have been characterized by scanning electron microscopy (SEM), Transmission Electron Microscopy (TEM) and Fourier transform infrared (FT-IR). Design of experimental (DOE) based design matrix was exerted for measure the effect of these three factors such as: A) pH, B) catalyst amount and C) H2O2 concentration at two levels. The full factorial experimental design (23) was utilized in this process. The significant effects of each factor and interactions determined using analysis of variance (ANOVA) method. The decomposition kinetic of dye was studied.ResultsThe maximum photocatalytic degradation efficiency of dye obtained in this study was found 90.65%, corresponding to the optimal conditions of 3, 30 mg L-1 and 20 ppm respectively, for the pH, catalyst amount and H2O2 concentration. The most effective parameter in the photocatalytic degradation efficiency was H2O2 concentration. The interaction between pH×H2O2 concentration was the most effective interaction. A pseudo first order reaction with a rate constant (k=0.0696 min−1) was observed for the photocatalytic degradation of dye.ConclusionsThe results showed that photodegradation process can be suitable alternative to degradation dyes in aqueous solutions.Keywords: Dye, Kinetic, Experimental design, Photoreactor, Carbon nanotubes, Iran
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In this research, spherical α-Fe2O3 nanoparticles (NPs) were supported on the surface of 12-tungstosilicic acid (12-TSA.7H2O) as a catalyst support, using two different Forced Hydrolysis and Reflux Condensation (FHRC) and Solid-State Dispersion (SSD) methods. α-Fe2O3 and 12-TSA.7H2O were synthesized due to previous reports. All products were characterized by using FT-IR, SEM, EDX, elemental map, XRD and BET surface area. The results indicated that the supported catalyst (α-Fe2O3/12-TSA.7H2O) successfully was prepared and no change was found on the chemical structures of 12-TSA.7H2O and α-Fe2O3. By using XRD analysis average sizes of spherical α-Fe2O3 NPs supported by SSD and FHRC methods were measured 50.5 and 70.82 nm, respectively. The catalyst presented in this study can be applied in the different areas such as nano photocatalytic reactions.Keywords: FHRC, SSD, ?-Fe2O3, 12-tungstosilicic acid, ?-Keggin
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Enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. These compoundsare of much attention due to special characteristics and numerous applications. In the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalent experimental results. These enaminone structures have been studied for substituent effecton hydrogen bond, method and basic set effects on the geometrical parameters, vibrationalfrequencies, stability, complex forming, NBO computation and etc. Drawing molecular structures andcomputer calculations were performed with Gauss view (5.0) and Gaussian (09) softwarerespectively. The utilized methods in the paper were the HF and DFT and of DFT methods of basicfunctions BLYP, B3LYP, B3P86, B3PW91, SVWN, BVWN and BPV86. Also Basis sets of 6-311G,6-311G*, 6-311G**, 6-311+G*, 6-311+G**, 6-311++G* 6-311++G**, LANL2DZ and SDD havebeen utilized which have been applied as proportional to molecular structure and desirable purpose.Generally the results of computer calculations and comparing them with experimental equivalentsindicate that theoretical procedures could well be helpful and effective in enaminone studies and offerreasonable and well results.
Keywords: DFT, HF, Enaminone, Complex, Hydrogen bonding -
In this research degradation and mineralization of Ortho-Toluidine (OT) in the wastewater of petrochemical industries was investigated by UV/TiO2 process in a batch recirculating photo reactor. The influence of different variables such as initial pH, amount of TiO2 and initial concentration of OT on the reaction rate was investigated. In optimum conditions (1.75 g/l of catalyst, pH at 7 and initial concentration of OT at 20 mg/l), 93.5% of pollutant and 57% of COD were removed in 180 min of reaction. The reaction rate represented by the mechanism of Langmuir-Hinshelwood was found to follow pseudo first-order kinetics. Degradation and mineralization of the OT were tested by HPLC and COD tests.Keywords: UV, TiO2 process, Petrochemical industries, Langmuir, Hinshelwood, Batch recirculating photo reactor, Ortho, Toluidine (OT)
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