Sharif University of TechnologyScientia Iranica1026-309824320170601Structural and electronic properties of alumaphosphinine complexes with metal ions: A theoretical study11811188409910.24200/sci.2017.4099ENH.R. GhenaatianDepartment of Physics, Jahrom University, Jahrom, P.O. Box 74135-111, Iran.Journal Article20150609Several complexes of alumaphosphinine ring with cations (Li+, Na+, K+, Be2+, Mg2+, and Ca2+) were optimized at B3LYP/6-311++G(d,p), and the single-point calculations were performed at MP2/6-311++G(d,p) level of theory. Different aspects of cation- interaction, including interaction energy calculations, charge transfer values, and the variations in aromaticity of the ring upon complexation, were also considered. Natural Bond Orbital (NBO) analysis was performed to calculate the charge transfer and natural population analysis of the complexes. Quantum Theory of Atoms In Molecules (QTAIM) was also applied to analyze the properties of the bond critical points in the complexes. Finally, Nucleus Independent Chemical Shift (NICS), the Harmonic Oscillator Model of Aromaticity (HOMA), the Para-Delocalization Index (PDI), and the aromatic fluctuation<br />index (FLU) were applied to evaluate the variation of aromaticity of the alumaphosphinine ring induced upon complexation.https://scientiairanica.sharif.edu/article_4099_d6ada3441060b69e7e82a8da2f6031c9.pdfSharif University of TechnologyScientia Iranica1026-309824320170601Enhanced heterogeneous wet hydrogen peroxide catalytic oxidation performance of fly ash-derived zeolite by CuO incorporation11891202410010.24200/sci.2017.4100ENE. SubramanianDepartment of Chemistry, Manonmaniam Sundaranar University, Tirunelveli 627 012, Tamil Nadu, IndiaN.L. SubbulekshmiDepartment of Chemistry, Manonmaniam Sundaranar University, Tirunelveli 627 012, Tamil Nadu, IndiaJournal Article20150929Copper oxide incorporated fly ash-derived zeolite X (CuO/FAZ-X) was synthesized from solid waste coal <br />fly ash by ion exchange with Cu2+ followed by calcination process. The synthesized materials were characterized by XRF, FTIR, SEM, EDX, and BET methods. In the application of the catalysts for wet peroxide oxidative decolorization of the model dye MB (Methylene Blue), the eects of major parameters, such as CuO<br />loading, initial H2O2 concentration, initial dye concentration, catalyst dosage, and pH, were investigated to assess the activity of the catalysts. In comparison with the activity of either fly ash-derived zeolite X (FAZ-X) or CuO, the combined catalyst (CuO/FAZ-X) showed an enhanced wet catalytic activity. Under the optimal condition (catalyst dose 250 mg/L, 100 ppm dye, pH = 6.8, 1 ml H2O2, and room temperature or 30C), the decolorization of MB was about 100% in 120 min by CuO/FAZ-X and only 31% and 44% by FAZ-X and<br />CuO, respectively. Based on the decolorized products identied by HPLC-(-ESI)-TOFMS, the decolorization pathway of MB was proposed. Consequently, incorporation of CuO remarkably improved the catalytic activity of FAZ-X, such that CuO/FAZ-X emerged as a novel, reusable heterogeneous Fenton-like catalyst for oxidative decolorization of model dye MB. Thus, the present work demonstrates a simple and facile route for the conversion of waste coal fly ash into a valuable catalyst.https://scientiairanica.sharif.edu/article_4100_3a314472e1577ec6ba2902dc1600a576.pdfSharif University of TechnologyScientia Iranica1026-309824320170601Preparation of MoO3/CuMoO4 nanoparticles as selective catalyst for olefin epoxidation12031208410110.24200/sci.2017.4101ENM. NajaISchool of Chemistry, College of Science, University of Tehran, Tehran, IranA. AbbasiSchool of Chemistry, College of Science, University of Tehran, Tehran, IranM. Masteri-FarahaniFaculty of Chemistry, Kharazmi University, Tehran, IranJournal Article20160429Thermolysis of the mixture of [CuMoO4(N2C12H8)].H2O and [Cu3 ICl(4,40- bipy)4][CuII(1,10-phen)2Mo8 O26] (4,40-bipy=4,40-bipyridine and 1,10-phen=1,10-phenanthroline) coordination polymers has led to the formation of MoO3/CuMoO4 nanoparticles (NPs). The nanomaterial was characterized by means of X-ray Diraction (XRD), Scanning Electron Microscopy (SEM), Energy Dispersive X-ray (EDX) analysis, Dynamic<br />Light Scattering (DLS), and Inductive Coupled Plasma Optical Emission Spectroscopy (ICP-OES). The MoO3/CuMoO4 NPs were employed as heterogeneous catalysts in the epoxidation of olens and allylic alcohols with tert-butyl hydroperoxide (TBHP) or cumene hydroperoxide (CHP) as oxidants in dierent solvents such as CHCl3, CH2Cl2, and CH3CN. The resulting catalyst displayed high activity and selectivity towards the epoxidation of olefins and allylic alcohols.https://scientiairanica.sharif.edu/article_4101_3f3b530bf9edaeda2a2ac377ceb1a13f.pdfSharif University of TechnologyScientia Iranica1026-309824320170601A Flexible one-pot synthesis of pyrazolopyridines catalyzed by Fe3O4@SiO2-SO3H nanocatalyst under microwave irradiation12091219410510.24200/sci.2017.4105ENJ. Safaei-GhomiDepartment of Organic Chemistry, Faculty of Chemistry, University of Kashan, Kashan, P.O. Box 87317-51167, Iran.0000-0002-9837-4478H. Shahbazi-AlaviDepartment of Organic Chemistry, Faculty of Chemistry, University of Kashan, Kashan, P.O. Box 87317-51167, Iran.Journal Article20160617Fe3O4@SiO2-SO3H nanocatalyst has been used as an ecient catalyst for the preparation of pyrazolopyridines by a multi-component reaction of ethyl acetoacetate, aldehyde, hydrazine hydrate, and ammonium acetate under microwave irradiation. Atom economy, wide range of products, excellent yields in short times, use of microwave as green method, reusability of the catalyst, and little catalyst loading are some of the important features of this protocol.https://scientiairanica.sharif.edu/article_4105_74ff02a903e9e11dac8c691e7cdb6831.pdfSharif University of TechnologyScientia Iranica1026-309824320170601Degradation of furfural in contaminated water by titanium and iron oxide nanophotocatalysts based on the natural zeolite (clinoptilolite)12211229410610.24200/sci.2017.4106ENZ. EsmailiDepartment of Chemical Engineering, Faculty of Engineering, University of Isfahan, Isfahan, Iran.A.R. Solaimany NazarDepartment of Chemical Engineering, Faculty of Engineering, University of Isfahan, Isfahan, Iran.M. FarhadianDepartment of Chemical Engineering, Faculty of Engineering, University of Isfahan, Isfahan, Iran.Journal Article20150614In this study, the performance of advanced oxidation process using titanium and iron oxides based on the natural clinoptilolite zeolite (TiO2/Fe2O3/Clinoptilolite) as a nanophotocatalyst was studied, and the eects of various factors on the furfural degradation, such as pH, dosage of catalyst, initial concentration of furfural, and contact time, were examined. The co-precipitation method was applied for the synthesis of the nanophotocatalyst. The SEM and XRD analyses showed a uniform distribution of titanium dioxide and iron nanoparticles on the zeolite. The furfural degradation could successfully happen at neutral to alkaline solutions. Moreover, increasing the amount of catalyst from 0.5 to 1.5 g/L does not have signicant effects on the degradation eciency. By enhancing the initial concentration of furfural from 75 to 300 mg/L, the rate of degradation decreases. The maximum eciency of 98% could be achieved for 75 mg/L solution by using 1.5 g/L catalyst in pH equal to 8 within 120 minutes.https://scientiairanica.sharif.edu/article_4106_c412fa3ee07317653dde1d67240d6fe2.pdfSharif University of TechnologyScientia Iranica1026-309824320170601Enhancement of hydrogen storage on multi-walled carbon nanotube through KOH activation and nickel nanoparticle deposition12301240410710.24200/sci.2017.4107ENA. HosseiniDepartment of Chemical Engineering, Babol University of Technology, Babol, IranA.A. GhoreyshiDepartment of Chemical Engineering, Babol University of Technology, Babol, IranK. PirzadehDepartment of Chemical Engineering, Babol University of Technology, Babol, IranM. MohammadiDepartment of Chemical Engineering, Babol University of Technology, Babol, IranJournal Article20150802Hydrogen uptake of multi-walled carbon nanotube (MWCNT) was enhanced via a two-step activation/deposition process. At the rst step, MWCNT was chemically activated by KOH. The hydrogen uptake of the activated MWCNT was considerably higher than the pristine one. The BET analysis of the activated MWCNT demonstrated<br />a great improvement in its textural properties compared to the pristine MWCNT. This was attributed to the defects generated on its external surface during activation process as evidenced by Raman and SEM analyses. At the second step, electroless deposition technique without any surface pretreatment was employed for preparation of Ni-MWCNT composite. The successful deposition of nickel into the activated MWCNT was approved by the EDS analysis and its amount was determined by ICP spectroscopy which was 2.8 wt.%<br />with respect to Ni available in the electroless deposition bath. The maximum H2 storage capacity achieved by Ni doped MWCNT sample was 1 wt.% at 288 K and 45 bar.https://scientiairanica.sharif.edu/article_4107_22c1d6f077c6922ea1159ab306f3fe3b.pdfSharif University of TechnologyScientia Iranica1026-309824320170601Experimental study of rheological properties of aphron based drilling Fluids and their effects on formation damage12411252410810.24200/sci.2017.4108ENM. HeidariDepartment of Petroleum Engineering, Ahwaz Faculty of Petroleum Engineering, Petroleum University of Technology, Abadan,
Iran.Kh. ShahbaziDepartment of Petroleum Engineering, Ahwaz Faculty of Petroleum Engineering, Petroleum University of Technology, Abadan,
Iran.M. FattahiDepartment of Chemical Engineering, Abadan Faculty of Petroleum Engineering, Petroleum University of Technology, Abadan,
IranJournal Article20150916Drilling fluid is one of the most important and expensive aspects of any drilling process. Colloidal Gas Aphron (CGA) has been found eective in controlling the ltration rate by bridging the pores of the reservoir rock; hence, reducing the formation damage. This work aims to synthesize the CGA in water based drilling fluids to study the stability, rheology, ltration loss characteristics and formation damage properties of the resulting fluid. Besides, an investigation on type of polymer, surfactant, and their concentration eects on the characteristics of the fluid, as well as optimum ratios of polymers in drilling fluid was performed. Experimental results showed that Xanthan Gum (XG) provides more acceptable rheological properties (especially viscosity) in comparison to Guar Gum(GG) for preparing the base fluid. Moreover, the Sodium Dodecyl Sulfate (SDS) produces more stable micro-bubbles than Hexadecyl Trimethyl Ammonium Bromide (HTAB) as a surfactant. Bubble size measurement to observe the eect of polymer, surfactant type and concentration was performed. Through the experiments, the pH of the drilling fluid was monitored which proved the CGA introduced the best performance around a pH of 9. Furthermore, a XG/GG ratio of 3:1 is suggested to reduce the cost while maintaining the<br />fluid properties.<br /><br />https://scientiairanica.sharif.edu/article_4108_719cb87223eb863de34dd3ef6d9860cc.pdfSharif University of TechnologyScientia Iranica1026-309824320170601Optimization of ethylene oxychlorination fluidized-bed reactor using Differential Evolution (DE) method12531263410910.24200/sci.2017.4109ENM.H. KhademiDepartment of Chemical Engineering, Faculty of Engineering, University of Isfahan, Isfahan, P.O. Box 81746-73441, Iran.S. Angooraj TaghaviChemical Engineering Department Fars Science and Research Branch, Islamic Azad University, Shiraz, Iran.Journal Article20151222The present work aims to employ Dierential Evolution (DE) algorithm to optimize ethylene oxychlorination process to produce 1,2-dichloroethane in a fluidized bed reactor as a feedstock of PVC production. A steady-state reactor model, based on twophase theory of fluidization, was developed to investigate the effects of various parameters on C2H4 and HCl conversions. The model's results were compared favorably with the<br />industrial data obtained from a pilot plant working in Italy. The feed temperature, pressure, HCl and O2 molar <br />ow rates, and cooling medium temperature were selected as decision variables to minimize the objective function subject to the environmental constraints. The highest performance was found at HCl/C2H4 and O2/C2H4 molar ratios of 2 and 0.55, respectively; feed and cooling medium temperatures of 440 and 360 K, respectively; pressure of 367.6 kPa. The results show a decrease of 20C in the feed temperature, which leads to saving energy and reducing the size of the pre-heater.https://scientiairanica.sharif.edu/article_4109_217160fa6cd5b27319b32fca39eab4d7.pdfSharif University of TechnologyScientia Iranica1026-309824320170601n-pentane isomerization over Pt-Al promoted sulfated zirconia nanocatalyst12641271411010.24200/sci.2017.4110ENM. EjtemaeiDepartment of Chemical Engineering, Sahand University of Technology, Tabriz, P.O. Box 51335/1996, IranN. Charchi AghdamDepartment of Chemical Engineering, Sahand University of Technology, Tabriz, P.O. Box 51335/1996, IranA.A. BabaluoDepartment of Chemical Engineering, Sahand University of Technology, Tabriz, P.O. Box 51335/1996, IranA. TavakoliDepartment of Chemical Engineering, Sahand University of Technology, Tabriz, P.O. Box 51335/1996, IranB. BayatiDepartment of Chemical Engineering, Sahand University of Technology, Tabriz, P.O. Box 51335/1996, IranJournal Article20160112Platinum containing sulfated zirconia (Pt-SZ/Al) catalyst was prepared by precipitation method. Characterization of the prepared catalyst was performed using XRD and SEM, and catalytic activity was studied for isomerization of nC5 at atmospheric conditions and temperatures of 180-240C in a flow reactor. The effects of reaction temperature, H2/nC5 ratio, and WHSV were investigated. As revealed by SEM and XRD, the prepared sulfated zirconia was of nanoscale size and had predominantly tetragonal crystalline phase. n-pentane conversion increased with increasing temperature and selectivity decreased. The optimal reaction temperature was 220C where n-pentane conversion and isopentane selectivity were 70% and 94%, respectively. The positive effect of H2/nC5 ratio was observed on nC5 conversion and iC5 selectivity in the investigated H2/nC5 ratio range. This trend of variation was related to the role of acid and metallic sites<br />on the reaction pathway. As expected, increase in the WHSV, which reduces contact time between reactant and catalyst, decreased nC5 conversion and increased selectivity toward iC5. The RON of the product increased with increasing temperature; then, it showed slight decrease at higher temperature. The decrease in the activation energy was observed, which can be attributed to the dierent reaction mechanisms or different rate-determining steps.https://scientiairanica.sharif.edu/article_4110_5e508073e0b77e48683f65e5cc6b90b9.pdfSharif University of TechnologyScientia Iranica1026-309824320170601Comparison and optimization of conjugated linoleic acid production by Lactobacillus plantarum and Lactobacillus plantarum subsp. plantarum12721280411110.24200/sci.2017.4111ENZ. Kouchak YazdiDepartment of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran, IranI. AlemzadehDepartment of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran, IranM. VossoughiDepartment of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran, IranJournal Article20160206Conjugated Linoleic Acid (CLA) was produced from castor oil using washed cells of Lactobacillus plantarum PTCC 1058 and Lactobacillus plantarum subsp. plantarum PTCC1745 as the catalyst. Under the optimal reaction conditions, the washed cells of Lactobacillus plantarum PTCC1058 produced 1661.26 mg of CLA/L reaction mixture (36% yield of production) from 4.6 mg/ml of castor oil after using 15% (w/v) cell for 121 h.<br />The resulting CLA was mixture of two CLA isomers, cis-9, trans-11 (or trans-9, cis- 11)-octadecadienoic acid (CLA1, 44% of total CLA) and trans-10, cis-12-octadecadienoic acid (CLA2, 46% of total CLA). The total production of CLA is extracellular in all of the reactions performed with Lactobacillus plantarum PTCC1058. Also, Lactobacillus plantarum PTCC1745 produced 1590.31 mg of CLA/L reaction mixture (16.5% production<br />yield) from 9.6 mg/ml of castor oil after using 15% (w/v) cell for 121 h. Therefore, Lactobacillus plantarum PTCC1058 was suggested for CLA production due to its more production ability and CLA extracellular production.https://scientiairanica.sharif.edu/article_4111_4b040836e83ffe26dbd73cd6dfd44f7b.pdfSharif University of TechnologyScientia Iranica1026-309824320170601Characterization of three-phase flow in porous media using the ensemble Kalman filter12811301411210.24200/sci.2017.4112ENS. JahanbakhshiDepartment of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran, P.O. Box 11365-11155, Iran.M.R. PishvaieDepartment of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran, P.O. Box 11365-11155, Iran.R. Bozorgmehry BoozarjomehryDepartment of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran, P.O. Box 11365-11155, IranJournal Article20160529In this study, the ensemble Kalman lter is used to characterize threephase flow in porous media through simultaneous estimation of three-phase relative permeabilities and capillary pressures from production data. Power-law models of relative permeability and capillary pressure curves are used and the associated unknown parameters are estimated by assimilating the measured historical data. The estimation procedure is demonstrated on a twin numerical setup with two dierent scenarios, in which a synthetic 2D reservoir under three-phase flow is considered. In the rst scenario, all the endpoints are assumed to be known and only the shape factors are estimated during the assimilation process. In the second, all the endpoints and shape factors are estimated by assimilating observed data. Accurate estimation of the unknown model parameters is achieved by assimilating oil, water, and gas production rates of the producers and bottom-hole pressure<br />of the injector. Moreover, sensitivity analysis of the observations with respect to the parameters dening the relative permeabilities and capillary pressures shows that for the most sensitive parameters, better estimation and lower uncertainty are obtained at the end of the assimilation process.https://scientiairanica.sharif.edu/article_4112_860e32230ef8e8e302d30b06538204c6.pdf