@article { author = {Oroujzadeh, Nasrin}, title = {New Chitosan-Silver Nanocomposites Containing N-Nicontinyl Phosphoric Triamide as an Antibacterial- Enhancer Additive}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {1-9}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.35173}, abstract = {Three new nanocomposite films of Chitosan/ Ag NPs / N-Nicontinyl phosphoric triamide, containing 3% Ag NPs and 0%, 5% and 10% phosphoric triamide were prepared and characterized by X-ray Powder Diffraction (XRD), Field Emission Scanning Electron Microscopy (FE-SEM) and Energy Dispersive X-ray Spectroscopy (EDS) analysis methods. The nanocomposite films were prepared using ultrasonic waves plus cross-linking the chitosan part of biofilms as the final process and the Ag NPs were synthesized according to the citrate reduction method. XRD graph of the three nanocomposites showed all the characteristic peaks of the phosphoric triamide, Ag NPs, and chitosan, indicating the fact that the preparing process has not made any changes in the phases of the nanocomposites components. All the SEM micrographs and EDS analysis results confirmed the desired structures. In vitro antibacterial activities of the nanocomposite were tested against two Gram-positive bacteria: Staphylococcus aureus (S. aureus), Bacillus cereus (B. cereus) and two Gram-negative bacteria: Escherichia coli (E. coli), Pseudomonas aeruginosa (P. aeruginosa) in Brain-Heart Infusion (BHI) medium. Results revealed that the nanocomposite films, containing the phosphoric triamide additive, have better antibacterial effects than the one without this compound. Also, the antibacterial activity of the biofilms depends on the dosage of the phosphoric triamide and increases by raising the percentage of the additive in the structure of the biofilms.}, keywords = {Chitosan,Ag NPs,Nanocomposite,Phosphoric triamide additive,Antibacterial}, url = {https://ijcce.ac.ir/article_35173.html}, eprint = {https://ijcce.ac.ir/article_35173_8360d365cfe019ac3d95663734ea7fdd.pdf} } @article { author = {Baniasadi, Mohammad and Maaref, Hamed and Dorzadeh, Athareh and Mohammad Alizadeh, Parsa}, title = {A Sensitive SiO2@Fe3O4/GO Nanocomposite Modified Ionic Liquid Carbon Paste Electrode for the Determination of Cabergoline}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {11-22}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2020.105268.3508}, abstract = {In this study, the initial report on determining cabergoline via nanostructure-adjusted ionic liquid carbon paste electrode with aqueous solutions is described. For this purpose, an original adjusted carbon paste electrode that uses SiO2@Fe3O4/GO nanocomposite and 1-methyl-3-butylimidazolium bromide as a binder (SiO2@Fe3O4/GO/CPILE) was designed. Cabergoline oxidation peak at SiO2@Fe3O4/GO/CPILE surface was 500 mV that was approximately 200 mV less compared to the oxidation potential pertaining to the CPE surface subjected to a similar state. Moreover, there was an increase in the peak current of approximately 3.0 times greater at SiO2@Fe3O4/GO/CPILE surface in comparison to that of the CPE. The relevant linear response range and detection limit were determined as 0.07–500.0 and 0.01 μM, correspondingly. The adjusted electrode was successful in determining cabergoline within real specimens entailing adequate results.}, keywords = {Cabergoline,Carbon paste electrode,SiO2@Fe3O4/GO nanocomposite,Ionic liquid}, url = {https://ijcce.ac.ir/article_43509.html}, eprint = {https://ijcce.ac.ir/article_43509_ccd39a47ca8b9a0cad61cac9b8851fb9.pdf} } @article { author = {Dehno Khalaji, Ali Akbar and Shahsavani, Ensieh and Dusek, Michal and Kucerakova, Monika and Eigner, Vaclav}, title = {Synthesis, Characterization, and Crystal Structures of a Thiosemicarbazone Ligand and Its Silver(I) Complex}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {23-28}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.35000}, abstract = {Thiosemicarbazone ligand 4Hbatsc = 4-hydroxybenzaldehyde-thiosemicarbazone and its silver(I) complex [Ag(PPh3)3(4Hbatsc)]NO3 were synthesized and characterized by elemental analysis (CHN), FT-IR spectroscopy, and single-crystal X-ray diffraction. The triclinic unit cell of 4H-ba-tsc (space group P-1) contains two independent molecules. Each of the two independent molecules is almost planar, with the sulfur atom (S1/S2) and the hydrazine nitrogen atom (N6/N4) in the E position concerning the C3-N5/C4-N4. The title complex is a triclinic P-1 mononuclear complex with the silver(I) ion coordinated in a distorted tetrahedral geometry by one S atom of 4H-ba-tsc and three P atoms of three PPh3. The complex involves the 4H-ba-tsc thiosemicarbazone ligand in an S monodentate binding mode. Besides, the thermal behavior of the complex was studied using thermogravimetry in order to evaluate its thermal stability and thermal decomposition pathway. Finally, nanoparticles of the complex were prepared in an ultrasonic bath.}, keywords = {Thiosemicarbazone,Silver(I) complex,single crystal,Triclinic structure,Tetrahedral coordination}, url = {https://ijcce.ac.ir/article_35000.html}, eprint = {https://ijcce.ac.ir/article_35000_dd50c9cfbf41cb8a3c53da6e19a3799a.pdf} } @article { author = {Phuruangrart, Anukorn and Junsang, Chanisara and Patiphatpanya, Panudda and Dumrongrojthanath, Phattranit and Ekthammathat, Nuengruethai and Karthik, Astro and Thongtem, Somchai and Thongtem, Titipun}, title = {Enhanced Visible-Light-Driven Photodegradation of Rhodamine B over Ag2C2O4/Bi2MoO6 Nanocomposites}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {29-37}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.34949}, abstract = {In the present work, Ag2C2O4/Bi2MoO6 nanocomposites containing different weight contents of Ag2C2O4 were prepared by a deposition-precipitation method. The products were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), and selected area electron diffraction (SAED). They revealed the presence of good crystalline monoclinic Ag2C2O4 nanoparticles distributed on orthorhombic Bi2MoO6 square nanoplates. The photocatalytic properties of Bi2MoO6 and Ag2C2O4/Bi2MoO6 samples were investigated by photodegradation of rhodamine B (RhB) under visible light irradiation. In this research, 10 wt% Ag2C2O4/Bi2MoO6 nanocomposites have the highest photocatalytic performance of 78.84 % within 100 min under visible light irradiation, higher than the photocatalytic performance of pure Bi2MoO6. A photocatalytic mechanism of Ag2C2O4/Bi2MoO6 nanocomposites was also discussed according to the experimental results.}, keywords = {Heterostructure nanocomposites,Photocatalysis,spectroscopy,Electron microscopy}, url = {https://ijcce.ac.ir/article_34949.html}, eprint = {https://ijcce.ac.ir/article_34949_31cd9fdc73ca68d30531aa3c0584d0b0.pdf} } @article { author = {Soleimani-Amiri, Somayeh and Asadbeigi, Nasim and Badragheh, Sahar}, title = {A Theoretical Approach to New Triplet and Quintet (nitrenoethynyl)alkylmethylenes, (nitrenoethynyl)alkylsilylenes, (nitrenoethynyl)alkylgermylenes}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {39-52}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2018.31990}, abstract = {Experimentally unreachable reactive intermediates of triplet and quintet (nitrenoethynyl)-X-methylenes, (nitrenoethynyl)-X-silylenes, and (nitrenoethynyl)-X-germylenes were compared and contrasted at B3LYP, M06-2X, WB97XD, HF, MP2, MP4, CCSD, and QCISD(T) levels with 6-311++G(d,p) basis set (X–M–C≡C–N; M=C, Si, and Ge; X = H (1), Me (2), Et (3), Pr (4), i-Pr (5),  and t-Bu (6)). The effect of small and bulky groups on these acetylene linked reactive intermediates were studied. All triplet (nitrenoethynyl)-X-methylene species were identified as ground states with one local open-shell singlet carbene (δ1π1) and other local triplet nitrene moiety (π1π1) with 47.75-55.70 kcal/mol quintet-triplet energy gap (ΔEq-t). Silylene and germylene substitutions caused the reduction of ΔEq-t. One local closed-shell singlet silylene or germylene moiety (δ2π0) and one local triplet nitrene moiety (π1π1) were connected to make triplet (nitrenoethynyl)silylenes, and (nitrenoethynyl)germylenes. The species of (nitrenoethynyl)silylenes, and nitrenoethynyl)germylenes could be applied as dipolar intermediates in mechanism identification of chemical reactions. Quintet states were found as ground states with one local triplet divalency moiety (π 1π1) and also other local triplet nitrene moiety (π1π1).}, keywords = {Nitrenoethynyl)alkylmethylenes,(Nitrenoethynyl)alkylsilylenes,(Nitrenoethynyl) alkylgermylenes,Triplet,Quintet}, url = {https://ijcce.ac.ir/article_31990.html}, eprint = {https://ijcce.ac.ir/article_31990_efd4e48d7c58aeb439f5315be0a9bd7a.pdf} } @article { author = {Nada Kheira, Sebbar and Mohamed Labd, Taha and Mohamed, Ellouz and El Mokhtar, Essassi and Abdelfettah, Zerzouf and Khalid, Karrouchi and Younes, Ouzidan and Zakaria, Mennane and Joel, T. Mague}, title = {Synthesis, DFT Study and Antibacterial Activity of some Isoxazoline Derivatives Containing 1,4-benzothiazin-3-one Nucleus Obtained Using 1,3-dipolar Cycloaddition Reaction}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {53-67}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2020.39754}, abstract = {Novel series of isoxazoline derivatives containing 1,4-benzothiazin-3-one ring (6a-h) were synthesized via 1,3-dipolar cycloaddition reactions of arylnitrile oxides 5a-d on 4-allyl-2-(substituted)-1,4-benzothiazin-3-ones 3 and 4 led to polyheterocyclic. Systems. During our work, we mainly focused on the reactivity of nitrile oxides with carbon-carbon extracyclic double bond of the allyl group. The reaction leads exclusively to cycloadducts 6a-h with a good yield. The compounds were characterized using s spectral data (1H-NMR, 13C-NMR) and for some structures were also confirmed via single-crystal X-ray diffraction techniques. Density functional theory (DFT) optimized structures at the B3LYP/ 6–311G(d,p) level are compared with the experimentally determined molecular structure in the solid-state. The HOMO—LUMO behavior was elucidated. The results are in agreement with the experimental data. The newly synthesized compounds 1, 2, 3, 4, 6a-g using cycloaddition reactions were evaluated in vitro for their antibacterial activities against some Gram-positive and Gram-negative microbial strains. Several compounds tested showed significant activity.}, keywords = {1,4-benzothiazin-3-one,arylnitriloxides,1,3-Dipolar cycloaddition,Isoxazoline,B3LYP/6–311G(d,p),Antibacterial activity}, url = {https://ijcce.ac.ir/article_39754.html}, eprint = {} } @article { author = {Chamani Gouravan, Sanam and Bavili Tabrizi, Samad and Babazadeh, Mirzaagha}, title = {Novel Functionalized Symmetrical Dibenzosulfoxo-Crown Ethers with High Selectivity for Pb2+, K+, and Ba2+}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {69-74}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.36859}, abstract = {A new series of crown ether-based macrocycles bearing two hydroxyl groups and a dibenzosulfoxide moiety was synthetized. These symmetrical dibenzosulfoxo- (aza)-crown ethers were synthesized by the reaction of an active symmetrical bisepoxide pod and with diol reagents in the presence of sodium hydride as a strong base and dry tetrahydrofuran as the solvent. In fact, the reaction begins with the opening of the epoxide rings via the nucleophilic attack (SN2) of dialkoxide and ends with the formation of a macrocyclic ring. The final compounds were characterized by FT-IR, 1H NMR, 13C NMR, and FAB-MS spectroscopic methods. They were evaluated for their extraction ability and selectivity for various metallic cations in the form of picrate salt in dichloromethane solvent at room temperature. The new macrocycles showed good extraction ability especially for Pb2+ (72%), K+ (66%), and Ba2+ (56%) among the used cations, for 3b, 3c, and 3a respectively. Compound 3b (dibenzosulfoxo-20-aza-crown-4-ether) showed the excellent selectivity for Pb2+ (72%). }, keywords = {symmetrical macrocycle,dibenzosulfoxo-crown ethers,cation selectivity,dibenzosulfoxide}, url = {https://ijcce.ac.ir/article_36859.html}, eprint = {https://ijcce.ac.ir/article_36859_7eff5ea9b1804f5d960e46545bdac16c.pdf} } @article { author = {Varshouee, Gholam Hossain and Heydarinasab, Amir and Vaziri, Ali and Rroozbehani, Behrooz}, title = {Mathematical Modeling of Propylene Polymerization with Ziegler-Natta Catalyst and Hydrogen Response Validation}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {75-90}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.36371}, abstract = {< p>Hydrogen in spite of having a chain transfer agent role is one of the most important factors which directly affecting on kinetic of propylene polymerization. Hydrogen causes to dramatically increase the percentage of activated sites in proportion to being total potential sites on the catalyst surface. On the other hand, the chain transfer agent role of hydrogen gives rise to changing some vital indices of final product properties. This study has attempted to present a validated mathematical model that able to predicting profile polymerization rate and also calculating some of the vital indices of the final product, properties to be derived from kinetic equations. Furthermore, in this paper, we present a developed model that calculates fraction activated sites catalyst via hydrogen concentration based on dormant site theory and determining the best process condition. The modeling approach is based on the polymer moment balance method, i.e. population balance technique, and validated by experimental works. The main aim of this study is assigned to investigate the behavior change of polymerization rate to hydrogen. The experimental data and model outputs were compared and concluded that the global errors were in the acceptable range.}, keywords = {Mathematical modeling,propylene Polymerization,Kinetics study,Hydrogen response,Population balance,Dormant site theory}, url = {https://ijcce.ac.ir/article_36371.html}, eprint = {https://ijcce.ac.ir/article_36371_de63e84fe14f040ee13be6ac22799349.pdf} } @article { author = {Zhou, Xue-Fei}, title = {Fast Pyrolysis of Napier Grass Catalyzed by Encapsulated Cu([H4]salen)}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {91-98}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.35117}, abstract = {< p>Napier grass can serve as a feedstock for bio-oil production, and the aim of this work comparatively evaluated the effect of catalysis by Cu([H4]salen) on pyrolysis of Napier grass relevant to bio-oil generation. The bio-oil, char, and gas produced during the pyrolysis of Napier grass were identified and quantified. The chemical composition of bio-oil was correlated with the catalysis. Bio-oil quality was analyzed by characterization, with a high content of phenolics, low content of oxygen, and a high heating value on the catalytic effect. The results obtained in this work suggested that a significant improvement has been proven for bio-oil quality compared to what has been reported in the literature.}, keywords = {Cu([H4]salen),Pyrolysis,Catalysis,Bio-Oil,Compositional analysis,Napier grass}, url = {https://ijcce.ac.ir/article_35117.html}, eprint = {https://ijcce.ac.ir/article_35117_54441f975c16cce7f152afe69e0fcc4e.pdf} } @article { author = {Ghaemi-Amiri, Fateme and Aghaie, Hossein and Giahi, Masoud and Mozaffari, Majid}, title = {Electrocatalytic Oxidation Study of Theophylline on a Copper Nanoparticles-Modified, Carbon Paste Electrode Based on Cyclic Voltammetry}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {99-112}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.35445}, abstract = {In this study, the Cu nanoparticles were prepared by reducing CuSO4. These particles were used in making copper nanoparticles modified carbon paste electrode (nano-CPE). The electrochemical characteristics of this electrode (nano-CPE) were investigated. The results of the electrocatalytic oxidation of theophylline (TP) on nano-CPE, using the cyclic voltammetry technique showed that nano-CPE, has more reactivity and more effective surface area, as compared to the unmodified carbon paste electrode (un-CPE). The investigation of voltammograms obtained from oxidation of TP at different scan rates on the nano-CPE confirmed a cyclic mediated redox mechanism followed by reducing Cu(III) which is a chemical reaction (EC mechanism). These species formed in more positive potentials and act as a redox intermediate for TP oxidation. There was a linear relationship between the oxidation peak current and the square root of the scan rate, showing that the oxidation reaction of TP at nano-CPE might be due to the diffusion-controlled process.}, keywords = {Theophylline,Cu nanoparticle,Electrochemical oxidation,Cyclic voltammetry,modified carbon paste electrode}, url = {https://ijcce.ac.ir/article_35445.html}, eprint = {https://ijcce.ac.ir/article_35445_f9d410153faef1bae0e71a391a17ff90.pdf} } @article { author = {Noorollahy Bastam, Naser and Hafizi- Atabak, Hamid Reza and Atabaki, Fariborz and Radvar, Mehran and Jahangiri, Shahrzad}, title = {Electrochemical Measurements for the Corrosion Inhibition of Mild steel in 0.5 M HCl Using poly(epichlorohydrin) Derivatives}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {113-125}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2020.38997}, abstract = {In this article, the inhibition capability of poly(epichlorohydrin) containing phenylhydrazine(PMP), 4-nitrophenylhydrazine(PMN), and 2,4- dinitrophenylhydrazine(PMDN) on mild steel was investigated in 0.5 M hydrochloric acid. The electrochemical studies demonstrate that these polymers act as mixed-type inhibitors but increasing their concentration caused the shift of corrosion potential to cathodic potential. Also, adsorption of these polymers on the mild steel surface obeys a Langmuir adsorption isotherm. The results obtained from the potentiodynamic polarization and Electrochemical Impedance Spectroscopy (EIS) are confirmed by Field Emission Scanning Electron Microscopy (FE-SEM), X-ray Energy Dispersive Spectroscopy (EDS), and Mapping analysis (MAP). The results of this study indicate that samples of PMDN have the lowest corrosion speed.}, keywords = {Mild steel,Electrochemical impedance,Poly(epichlorohydrin), phenylhydrazine,4-nitrophenylhydrazine and 2,4- dinitrophenylhydrazine}, url = {https://ijcce.ac.ir/article_38997.html}, eprint = {https://ijcce.ac.ir/article_38997_7adb1b65aa42786a605c3da2e95030f4.pdf} } @article { author = {Shokri, Aref}, title = {An Exploration of Corrosion in the HF Neutralization Section at Linear Alkyl Benzene Production Plant}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {127-135}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.35111}, abstract = {Hydrofluoric acid (HF) is a catalyst for the production of linear alkylbenzene (LAB). In this research, the corrosion and perforation in the overhead line of HF neutralization section in Bistoun Petrochemical Company (BPC), in Iran was investigated. The accumulation of sediment and under deposit corrosion has resulted in the perforation of the mentioned line. The main causes of failure were explored by visual checking, chemical characterizations, Scanning Electron Microscopy (SEM), and X-Ray Fluorescence (XRF). The effects of process conditions, pipeline design, water content, and oxygen amounts were studied. Corrosion and perforation in the line are based on the composition of the liquid or gases passing through the line and operating conditions. The reverse return of water vapors contaminated with KOH from the relief gas scrubber to the overhead line can accelerate the corrosion. Lastly, the suggestions have been proposed for troubleshooting, prevention from failure in the line, and HF leakage.}, keywords = {Hydrofluoric acid (HF),HF neutralization section,Under deposit corrosion,Perforation, Trouble shooting}, url = {https://ijcce.ac.ir/article_35111.html}, eprint = {https://ijcce.ac.ir/article_35111_1d3b44ad492ee9fae3eb6184f3ec81bc.pdf} } @article { author = {Laidani, Ykhlef and Henini, Ghania and Hanini, Salah and Fekaouni, Aida}, title = {Study of the Kinetics and Thermodynamics of Adsorption of Hexavalent Chromium on the Luffa Cylindrica Cords}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {137-151}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2020.39755}, abstract = {In the present work, the objective is to determine the potential use of natural materials, Luffa cylindrica cords for the removal of Chrome (VI) through the adsorption batch process under different experimental conditions. The determination of the concentrations of Chrome (VI) has been performed using a UV - visible spectrophotometer. Adsorption studies were carried out under various parameters such as contact time, pH, initial concentration, and temperature. The results obtained show that Luffa cylindrica cords/Chrome (VI) have an adsorption capacity of 29.98 mg/g. The adsorption process was rapid and reached equilibrium in 60 min of contact at 343K and pH 7.7. The different adsorption models Langmuir, Freundlich, Temkin, and Elovich were used for the mathematical description of the adsorption equilibrium, and it was found that the very well - equipped experimental data for the Langmuir model (R2=0.9700), the pseudo-first-order and pseudo-second-order kinetic models were applied to the experimental data. The experimental data fitted very well the pseudo-second-order kinetic model (R2= 0.982) and also followed the model of intraparticle diffusion (Kdif vary from 0.687 to 4.040 mg/(g min1/2) for concentrations between 25 and 150 mg/L), whereas diffusion is not the only rate - control step. The thermodynamic parameters study shows that the negative value of ΔH° (-11.49 kJ/mol) indicated that the adsorption of Chrome (VI) on Luffa Cylindrica cords was exothermic, the reaction was accompanied by a decrease in entropy (- 0.033 kJ/K. mol). The Gibbs free energy increased from -0.171 to -1.722 kJ/mol, respectively for Chrome (VI) when the temperature was increased from 296 to 343 K. The studied system shows that the adsorption process is spontaneous. The physical properties of the biosorbent were determined by FT-IR analysis and X-RD.}, keywords = {Luffa cylindrica cords,Cr (VI),Adsorption, Modeling,FT-IR,X-RD}, url = {https://ijcce.ac.ir/article_39755.html}, eprint = {https://ijcce.ac.ir/article_39755_df7bb2b6d3f292a6d1f355b32412ef6a.pdf} } @article { author = {Benmessaoud, Atallah and Nibou, Djamel and Mekatel, El Hadj and Amokrane, Samira}, title = {A Comparative Study of the Linear and Non-Linear Methods for Determination of the Optimum Equilibrium Isotherm for Adsorption of Pb2+ Ions onto Algerian Treated Clay}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {153-171}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.35116}, abstract = {The adsorption equilibrium isotherms of lead from aqueous solutions onto treated clay were studied and modeled. The ability of clay to remove Pb 2+ ions from aqueous solutions has been studied at different operating conditions: contact time (5-90 min), adsorbent dosage (1-4 g/L), initial ion concentration (10 - 200 mg/L), and pH solution (1 - 11) and temperature (298 - 333 K). The maximum uptake (98.%) is obtained under the optimum conditions: pH ∼ 7 and adsorbent dose of 2.5 g/L for an initial concentration of 10 mg/Lat 298 K. In order to determine the best-fit isotherm, the experimental equilibrium data were analyzed using some adsorption isotherm models with two-parameters as Langmuir, Freundlich, Temkin, Elovich and Dubinin-Radushkevich, and three-parameters as Langmuir-Freundlich, Redlich-Peterson, Sips, Fritz-Schlender, and Toth. Models with four-parameters as Fritz-Schlunder and Baudu and with five-parameters as Fritz-Schlunder were also used. A comparison of linear and non-linear regression methods for predicting the optimum isotherms was made using the experimental adsorption equilibrium data of Pb2+ ions onto treated clay. The following error analysis methods were used, the coefficient of determination R2, the sum of the squares of the errors, the sum of the absolute errors, the average relative error, the Mean Square Error, and the Root Mean Square Error. The error values indicated that the non-linear method is a better way to obtain the isotherm parameters describing the Pb2+ ions adsorption onto the clay. The comparison between different models shows that the Fritz-Schlünder model with five-parameters was more suitable to describe the equilibrium data. The kinetics data of batch interaction was also analyzed with various kinetic models. It was found that the pseudo-second-order model using the non-linear regression method predicted best the experimental data.  }, keywords = {Adsorption,treated clay,Pb2+ ions,Isotherms,linear and non-linear regression,kinetic}, url = {https://ijcce.ac.ir/article_35116.html}, eprint = {https://ijcce.ac.ir/article_35116_138c7a58cd7097435eb8850ef5503fa2.pdf} } @article { author = {Alali, Feras and Amayreh, Mohammad and Massadeh, Adnan and El-Alali, Abdullah}, title = {Determination of Fat-Soluble Vitamins A, D3, and E in Infant Formula and Milk Powder Using High-Performance Liquid Chromatography with Photodiode Array Detection: Jordan Market as a Case Study}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {173-181}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.34728}, abstract = {A new, simple, rapid, and sensitive reversed-phase High-Performance Liquid Chromatography-Photodiode Array (HPLC-PDA) method was developed and validated for the simultaneous analysis of fat-soluble vitamins A, D3, and E. The method required a simple sample preparation step of saponification with aqueous KOH and extraction with n-hexane. The method was validated in terms of linearity, accuracy, precision, stability, detection limits, and recovery. The method has the advantage of simultaneous determination of vitamins A, D3, and E in a short run time of 10 min. The method was applied successfully for the determination of vitamins A, D3, and E in some infant formula and milk powder from the Jordanian market. Based on this study, vitamin Content in all brands was within 90.0-410% of the labeled value. Vitamin D3 content in the studied brands was within 100.0-850%, while vitamin E content in all brands was less than 48%. The results showed large variation and discrepancy of most vitamins’ contents, which were not in good agreement with the manufacturer label value, though they were below toxic levels.}, keywords = {Fat-soluble vitamins,Infant formula,Milk Powder,HPLC-PDA}, url = {https://ijcce.ac.ir/article_34728.html}, eprint = {https://ijcce.ac.ir/article_34728_3558f86dce70c5194df4e389e9fabf3b.pdf} } @article { author = {Zafar, Muhammad and Ghafoor, Sabiha and Tabassum, Mehwish and Zubair, Muhammad and Nazar, Muhammad and Ashfaq, Muhammad}, title = {Utilization of Peanut (Arachis hypogaea) Hull Based Activated Carbon for the Removal of Amaranth Dye from Aqueous Solutions}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {183-191}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.34951}, abstract = {This research work is concerned with the investigation of removing amaranth foodstuff dye on activated carbon derived from peanut hulls (ACPH) as a low-cost adsorbent. The influence of different reaction parameters affecting dye uptake including pH, shaking speed, particle size, temperature, initial dye concentration, and contact time were investigated for proper selection of the optimized parameters for the removal process. By using ACPH, 76.92 mg/g adsorption capacity was achieved under agitation time of 90 min at pH 4 and temperature 60°C.  Results clearly demonstrate that experimental equilibrium data were fitted to Langmuir isotherm to a greater extent than Freundlich isotherm. Kinetics of amaranth dye on peanut hulls was found to follow pseudo-second-order kinetics. Results indicated that ACPH is a good adsorbent for removing amaranth dye from wastewater.}, keywords = {Amaranth,peanut hull,Activated Carbon,kinetic modeling}, url = {https://ijcce.ac.ir/article_34951.html}, eprint = {https://ijcce.ac.ir/article_34951_e1e8a82650646302f895bc5a482a44e3.pdf} } @article { author = {Ahmad, Khuram}, title = {Eco-Friendly Remediation of Adsorbed Chlorsulfuron Herbicide via Walnut Shells Derived Activated Carbon}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {193-204}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.36703}, abstract = {Chlorsulfuron (1-(2-chlorophenyl) sulfonyl-3(4-methoxy-6-methyle-1,3,5-triazin-2-yl)) is the primary commercialized sulfonylurea weedicide aimed at combating several leafy weeds for the protection of many bowls of cereal and potato crops. It is used a pre as well as a post-emergent weedicide. Due to its organic ringed structure, it poses serious environmental degradation, particularly in the lithospheric compartment. The present investigation has analyzed its adsorptive interactions with soils inherently composed of unique physicochemical attributes. In a batch equilibrium experiment, sample 2 expressed the highest adsorption coefficient Kd(ads) with overall adsorption spanning over a range of 6.78 to 39.85 µg/mL. Adsorptive capacity analysis via Linear and Freundlich models yielded R2 > 0.8 indicative of best fitting of these models to Chlorsulfuron adsorption. Statistical analysis showed a negative correlation between soil pH and Kd(ads) (R2= -0.85) and a positive correlation with organic matter (R2= 0.96). The data was further analyzed by univariate ANOVA and its accuracy was checked through residual plots. Furthermore, the adsorbed Chlorsulfuron was remediated via the green method by utilization of walnut shells derived activated carbon in varying concentrations of 5 ppm and 7.5 ppm of Chlorsulfuron. The highest removal in 5 ppm was observed in soil 9 (85%) while in 7 ppm highest removal was observed in soil 2 (91%). Current investigation not only explored the adsorptive pattern of Chlorsulfuron but also developed a non-toxic, ecofriendly, pragmatic, and economical adsorbent for its removal.}, keywords = {chlorsulfuron,Adsorption,herbicide,Activated Carbon,walnut shells,FTIR}, url = {https://ijcce.ac.ir/article_36703.html}, eprint = {https://ijcce.ac.ir/article_36703_7f12f90c8786988e6171f6798dfcf68c.pdf} } @article { author = {Sayadi, Maryam and Farasati, Masumeh and G. Mahmoodlu, Mojtaba and Rostami Charati, Faramarz}, title = {Removal of Nitrate, Ammonium, and Phosphate from Water Using Conocarpus and Paulownia Plant Biochar}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {205-222}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.35183}, abstract = {In this research, the biochar ability of Conocarpus and Paulownia plant as adsorbents to remove Nitrate, Ammonium, and phosphate from the water were investigated. For this purpose, the effect of contact time, initial concentration, and pH of solution on the removal of Nitrate, Ammonium, and phosphate by the biochar of Conocarpus and Paulownia plants have studied. The Conocarpus and Paulownia plants have been modified by ferrous chloride for nitrate removal. Conocarpus and Paulownia have been modified by potassium hydroxide for ammonia removal. Also, Conocarpus have been modified by ferrous chloride and Paulownia has modified by Potassium hydroxide for phosphate removal. The studied adsorbent properties with FT-IR and SEM, which their physical properties are: density, organic material percent, ash percent, mass moisture, and special surfaces have been determined by the methylene blue method. The Pseudo-First-order order, Pseudo-Second-order, Elovich, Intraparticle diffusion, and power have been used for describing the kinetic data. In addition, the Langmuir model, Freundlich, Temkin, Halsy, and Langmuir-Freundlich have used for describing the isotherm adsorption data. The results of this study showed that the Nitrate, Ammonium, and phosphate adsorption level has increased bypassing the time and after 60 and 120 min, they have reached their maximum level respectively. The maximum Ammonium adsorption level in modified biochar of Conocarpus was in pH=6, and in Palonia biochar was in pH=2 and the maximum nitrate adsorption was in pH=2. In addition, the maximum phosphate adsorption was in pH=8. By increasing the initial concentration of phosphate and nitrate, the removal efficiency has increased. The maximum phosphate removal efficiency in the concentration of 14mg/L in modified paulownia and Conocarpus biochar was 100%. In addition, the concentration of 50mg/L nitrate in modified Paulownia biochar was 98.37%. The maximum Ammonium removal efficiency in the concentration of 5 mg/ L by modified Conocarpus biochar was 82%.}, keywords = {nitrate,ammonium,Phosphate, Biochar,kinetic, isotherm}, url = {https://ijcce.ac.ir/article_35183.html}, eprint = {https://ijcce.ac.ir/article_35183_42bdbb435bd42dc6f5845a44eff32235.pdf} } @article { author = {Mousanejad, Tayebeh and Vahid, Behrouz}, title = {Ultrasound Enhanced Activity of Catalytic Ozonation for Degradation of 2-sec-butyl-4,6-dinitrophenol in Aqueous Solution and Wastewater}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {223-233}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2020.37862}, abstract = {The degradation and mineralization of 2-Sec-butyl-4,6-dinitrophenol (DNBP) in the aqueous solution was investigated by various advanced oxidation processes including US, US/TiO2, O3, O3/TiO2, O3/US, and US/O3/TiO2. The obtained results revealed that all processes obeyed pseudo-first-order kinetics and the coupled US/O3/TiO2 process was the most efficient method for the removal of the pollutant with a high synergistic effect. Then, the effect of major operational parameters, such as the initial DNBp concentration, ozone, and TiO2 dosage, US power, and pH, on the efficiency of the significant coupled process was studied. Total organic carbon (TOC) was applied for monitoring the mineralization and lower rate constants were obtained and compared to the degradation rate constants. Finally, four degradation intermediates were identified by the GC-MS method and the mineralization of petrochemical wastewater was monitored by Chemical Oxygen Demand (COD) under optimized conditions.}, keywords = {Degradation,Mineralization,Ultrasound,catalytic ozonation,Nano-TiO2,US/O3/TiO2}, url = {https://ijcce.ac.ir/article_37862.html}, eprint = {https://ijcce.ac.ir/article_37862_3f5032c491287bc49aa1eeaa330b0018.pdf} } @article { author = {Masoudi,, Fatemehsadat and Kamranifar, Mohammad and Naghizadeh, Ali}, title = {The efficiency of Chitosan Extracted from Persian Gulf Shrimp Shell in Removal of Penicillin G Antibiotic from Aqueous Environment}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {235-244}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2020.94974.3317}, abstract = {Antibiotics are discharged into the aqueous environment in various ways. The disposal of wastewater containing antibiotics creates serious environmental problems. Today, given the necessity of using natural materials, natural-based adsorbents have been taken into consideration. Chitosan is a natural polysaccharide derived from the crust of crustaceans of the sea with many useful aspects such as hydrophilicity, biodegradability, and biocompatibility. In this study, after the preparation of chitosan, the effect of various parameters such as pH (3-11), adsorbent dosage (0.25-1g/L), penicillin G concentration (10-70 mg/L), and contact time (5-90 min) in the removal of antibiotic was investigated. Structural characteristics of synthesized chitosan were determined by Scanning Electron Microscopy (SEM), and X-Ray Diffraction (XRD). Also, the isotherm, thermodynamics, and kinetics of the adsorption process were studied. The results of this study showed that the maximum adsorption capacity of chitosan in optimum condition (pH=7, adsorbent dose: 0.25 g/L, the concentration of antibiotics: 70 mg/L, and contact time: 10 min) was 101.44 mg/g. SEM image showed that the size of chitosan was ranging from 700 nm to 5 microns. The results of XRD analysis showed the successful synthesis of chitosan. Experimental data indicate that the results are consistent with the Langmuir isotherm model and that the adsorption process was followed by a pseudo-second-order model. According to the results of thermodynamic studies, the standard entropy variations (∆S) were 20.68 (J/mol k) and standard enthalpy changes (∆H) were 5.69 kJ/mol and standard Gibbs free energy (∆G) values were negative and respectively indicates that adsorption process of penicillin G by chitosan is spontaneous and endothermic.}, keywords = {Chitosan,Antibiotics,Penicillin G,Adsorption}, url = {https://ijcce.ac.ir/article_43510.html}, eprint = {https://ijcce.ac.ir/article_43510_15db1070e5abaedf6e0d3fcb4c5bf8fc.pdf} } @article { author = {Edebali, Serpil}, title = {Comparison of Chitosan-Based Biocomposites for Remediation of Water with Cr(VI) Ions}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {245-251}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.34706}, abstract = {Chitosan/fly ash (CFA) and chitosan/activated carbon (CAC) biocomposites were compared in terms of their performances for the removal of Cr(VI) ions from aqueous solutions. SEM and FTIR images of both new synthesized adsorbents were also obtained. The removal of heavy metal ion was carried out via batch adsorption process and the effects of parameters such as amount of adsorbent (0.01-0.1 g), contact time (5-180 min), pH (1.0-5.0) and initial concentration (5-50 ppm) on adsorption were investigated. Both biocomposites had reached equilibrium in 30 minutes at a pH value of 3.0. The experimental data were evaluated in terms of isotherm models and it was indicated that Freundlich isotherm well fitted to the data. The maximum adsorption capacities of CFA and CAC were found as 23.6 and 24.4 mg/g, respectively. The adsorption process for Cr(VI) removal by CFA and CAC was also investigated in terms of kinetics models. It was found that both adsorbents were in accordance with pseudo-second kinetics model and the related coefficients were calculated. It was determined that the biocomposites had higher efficiency for the removal process and when the performance of both biocomposites was compared, CFA, as a more natural residue based sorbent, had a removal performance close to that of CAC.}, keywords = {Chitosan,Fly ash,Activated Carbon,Cr(VI),Biocomposite}, url = {https://ijcce.ac.ir/article_34706.html}, eprint = {https://ijcce.ac.ir/article_34706_beae59e599c9c5d08d653f00f976d782.pdf} } @article { author = {Kazemi, Shima and Ghaemi, Ahad and Tahvildari, Kambiz and Derakhshi, Pirouz}, title = {Chemical Absorption of Carbon Dioxide into Aqueous Piperazine Solutions Using a Stirred Reactor}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {253-267}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.35175}, abstract = {In this work, the absorption of CO2 using aqueous piperazine (PZ) solution have been investigated both experimentally and theoretically. The absorption experiments were carried out in a stirred batch contactor with two flat blades. The experimental data are obtained over the temperature range of 298–338 K and for the PZ concentration, CO2 partial pressure, and the stirrer speed in the range of 0.5–1.5 kmol/m3, 2.5-7.5 bar, and 0-300 rpm, respectively. The influences of each variable upon the absorption flux, removal efficiency, and loading of CO2 have been investigated. In addition, a model based on chemical equilibrium in the liquid phase is employed to evaluate the concentration of chemical species in the liquid phase. Evidence suggests that CO2 absorption flux, removal efficiency, and the loading increase with decreasing the temperature and increasing the stirrer speed. When PZ concentration is increased, the absorption flux and removal efficiency increase and CO2 loading reduce. Also by increasing PZ concentration from 0.5 to 1.5 M at a temperature of 388 K, absorption efficiency is increased from 70 % to 95 %. CO2 absorption flux was decreased from about 0.0175 to 0.01 mol/m2 s when CO2 loading was increased from 0.32 to 0.51.}, keywords = {Chemical absorption,Carbon dioxide,Piperazine solution,Stirred reactor}, url = {https://ijcce.ac.ir/article_35175.html}, eprint = {https://ijcce.ac.ir/article_35175_3000ec525486e152c0dcb0c9459ae717.pdf} } @article { author = {Ghaemi, Ahad and Jafari, Zahra and Etemad, Edris}, title = {Prediction of CO2 Mass Transfer Flux in Aqueous Amine Solutions Using Artificial Neural Networks}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {269-280}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2018.31858}, abstract = {In the present research, neural networks were applied to predict mass transfer flux of CO2 in aqueous amine solutions. Buckingham π theorem was used to determine the effective dimensionless parameters on CO2 mass transfer flux in reactive separation processes. The dimensionless parameters including CO2 loading, the ratio of CO2 diffusion coefficient of gas to a liquid, the ratio of the CO2 partial pressure to the total pressure, the ratio of film thickness of gas to liquid and film parameter as input variables and mass transfer flux of CO2 as output variables were in the modeling. A multilayer perceptron network was used in the prediction of CO2 mass transfer flux.As a case study, experimental data of CO2 absorption into Piperazine solutions were used in the learning, testing, and evaluating steps of the multilayer perceptron.  The optimal structure of the multilayer perceptron contains 21 and 17 neurons in two hidden layers. The predicting results of the network indicated that the mean square error for mass transfer flux was 4.48%. In addition, the results of the multilayer perceptron were compared with the predictions of other researchers’ results. The findings revealed that the artificial neural network computes the mass transfer flux of CO2 more accurately and more quickly.}, keywords = {prediction,Absorption,Mass Transfer Flux,CO2,Piperazine,Multilayer Perceptron}, url = {https://ijcce.ac.ir/article_31858.html}, eprint = {https://ijcce.ac.ir/article_31858_460003d97a4a22bcdead3cef3a39b16b.pdf} } @article { author = {Abdulfatai, Usman and Uzairu, Adamu and Uba, Sani and Shallangwa, Gideon Adamu}, title = {Quantitative Structure-Properties Relationship of Lubricating Oil Additives and Molecular Dynamic Simulations Studies of Diamond-Like-Carbon (DLC)}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {281-295}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2020.38358}, abstract = {Quantitative Structure-Properties Relationship (QSPR) and molecular dynamics simulations studies were carried out on the 53 lubricating oil additives and hydrogen-containing DLC (a-C: H). Good QSPR model was developed along with squared correlation coefficient (R2), adjusted squared correlation coefficient (R2adj), leave one out cross-validation coefficient (Q2) and the external validation (R2ext) of values 0.807208, 0.763674, 0.68867 and 0.6297 respectively which shows that model I was reliable and satisfactory. Molecular dynamics simulation binding energy calculations between the lubricant additives and the hydrogen-containing DLC (a-C: H) crystals surface revealed that the best molecular dynamic binding energy was found to be -2112.06 kcal/mol and was found to be better than the one reported by other researchers. Moreover, the lubricant additive with compound number 50** (S-(2-(benzo[d]thiazol-2-ylamino)-2-oxoethyl) O-hexyl carbonodithioate) was found to have the best molecular dynamic binding energy of -2112.06 kcal/mol which conformed with excellent best-normalized onset temperature (Tonset) 2.467K of the same compound. Moreover, Table 7 revealed that the time(s) used for every simulation varies from 12683.13s to 138841.09s for all the studied additives. This investigation will help in rational additive design and synthesis of new and better lubricant additives with predetermined promising binding energy and onset temperature (Tonset) and will provide valuable information for the understanding of dynamic binding energy between DLC substrate and the new compounds and will give the way toward the discovery of novel lubricating oil additives that can withstand high dynamic working temperature and also resist wearing and frictions.}, keywords = {QSPR,Lubricant additive: Diamond-Like-Carbon (DLC): Hydrogen-containing DLC (a-C: H): Density Functional Theory: Genetic Function Algorithm: Molecular dynamic}, url = {https://ijcce.ac.ir/article_38358.html}, eprint = {https://ijcce.ac.ir/article_38358_19cf62f0195536d1c237c0edb55c088a.pdf} } @article { author = {Mirshahvalad, Hamid Reza and Ghasemiasl,, Ramin and Raufi, Nahid and Malekzadeh Dirin, Mehrdad}, title = {A Neural Networks Model for Accurate Prediction of the Flash Point of Chemical Compounds}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {297-304}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.35001}, abstract = {Flashpoint is one of the most important flammability characteristics of chemical compounds. In the present study, we developed a neural network model for accurate prediction of the flashpoint of chemical compounds, using the number of hydrogen and carbon atoms, critical temperature, normal boiling point, acentric factor, and enthalpy of formation as model inputs. Using a robust strategy to efficiently assign neural network parameters and evaluate the authentic performance of the neural networks, we could achieve an accurate model that yielded average absolute relative errors of 0. 97, 0. 96, 0.99 and 1.0% and correlation coefficients of 0.9984, 0.9985, 0.9981 and 0.9979 for the overall, training, validation and test sets, respectively.  These results are among the most accurate ever reported ones, to date.}, keywords = {Flashpoint,predictive models,Neural Networks,QSPR,Group contribution method}, url = {https://ijcce.ac.ir/article_35001.html}, eprint = {https://ijcce.ac.ir/article_35001_0f67bbe6da986ee179162112b04db4d2.pdf} } @article { author = {Özcan, Mehmet Musa and Şimşek, Şenay and Özcan, Mustafa Mete}, title = {Effect of Date Varieties on Chemical Properties, Fatty Acid Composition and Amino Acid Contents of Date (Phoenix dactylifera L.) Seed and Oils}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {305-310}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2020.38018}, abstract = {The chemical properties, fatty acid composition, and amino acid contents of the date (Phoenix dactylifera L.) fruit seeds (Barhi, Khulas, Monaif Rozaiz, Soukari, Soulag, and Soughi) were determined. While crude protein contents of date samples range from 5.70% (Soulag) to 7.59% (Bahri) (p <0.05), oil contents of seed samples changed between 3.66% (Khulas) and 7.87% (Soulag). Glucose contents ranged from 0.69% (Bahri) to 2.31% (Soughi). Glutamic acid contents of samples ranged from 0.81% (Rozaiz) to 1.20 %(Bahri)(p <0.05). Myristic acid contents of seed oils changed between 11.79% (Khulas) and 15.13% (Soughi). In addition, palmitic acid contents of oils ranged from 8.13% (Monaif) to 10.63% (Rozaiz). While oleic acid contents of date seed oils vary between 32.84% (Monaif) and 43.51% (Khulas) (p <0.05), lauric acid contents of oil samples ranged from 20,0 % (Rozaiz) to 32.83% (Monaif). Future studies will be conducted on phenolic and bioactive compounds of date seeds.}, keywords = {Date seeds,oil,compositions,sugars,Amino acid,Fatty acid}, url = {https://ijcce.ac.ir/article_38018.html}, eprint = {https://ijcce.ac.ir/article_38018_b0a1f34ce5ca43a59f63f4f6ca9bbd14.pdf} } @article { author = {Zhang, Hegui and Tang, Siyang and Yue, Hairong and Wu, Kejing and Zhu, Yingming and Liu, Changjun and Liang, Bin and Li, Chun}, title = {Comparison of Computational Fluid Dynamic Simulation of a Stirred Tank with Polyhedral and Tetrahedral Meshes}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {311-319}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.34950}, abstract = {This work compares the accuracy and calculation efficiency of various tetrahedral and polyhedral meshes in a Computational Fluid Dynamic (CFD) simulation of a stirred tank. The polyhedral mesh was found leading to much fewer mesh cells than the tetrahedral one without missing the calculation accuracy. The CFD numerical simulation results of the polyhedral mesh better agree to the experimental data comparing to the tetrahedral one at the same mesh cell number. In addition, the results of polyhedral mesh were also found to be more accurate than the tetrahedral one which was refined by adaptive meshing based on the velocity gradient.}, keywords = {Polyhedral,Tetrahedral mesh,Stirred tank,CFD Simulation}, url = {https://ijcce.ac.ir/article_34950.html}, eprint = {https://ijcce.ac.ir/article_34950_8e2200c39b6b3cc1aef53f74afdb7f06.pdf} } @article { author = {Khalili, Fariba and Jafari Nasr, Mohammad Reza and Mozaffari, Farhad and Soltanieh, Mohammad}, title = {Investigation of the Gas-Liquid Flow in an Agitated Vessel Equipped with an ASI Impeller by Using Tomography Method}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {321-338}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.37427}, abstract = {In this study, the hydrodynamics of the gas dispersion in an aerated vessel equipped with a newly designed impeller (ASI impeller), a combination of the pitched blade turbine and the Scaba impeller was investigated. The performance of the ASI impeller was compared with the performances of the pitched blade turbine and the Rushton impeller. The non-invasive Electrical Resistance Tomography (ERT) technique was used to assess the gas dispersion inside the mixing vessel. The effects of the volumetric gas flow, and impeller type and speed were investigated on power drawn, gas holdup, and mixing time. An analysis of the experimental data indicated that the ASI impeller exhibited a minimal effect of the gassing on the power drawn compared to the pitch blade and the Rushton turbine. Measured data on gassed power consumption indicated that the ASI impeller was about 45% more efficient than the Rushton turbine and 20% more than the downward PBT under the general operating conditions in bioreactors for gas flow rate about 1 vvm. Also, this impeller showed a higher amount of gas hold up and lower mixing time compared to the two other studied impellers. A dimensionless correlation for the relative power consumption as a function of flow number and Froud number was developed for the aerated agitated tank. Also, a dimensionless correlation was introduced to compute the overall gas hold up as a function of specific power consumption and superficial gas velocity for the gas-liquid agitated system. The overall conclusion from this study demonstrated that the axial-radial ASI impeller is a good energy-efficient impeller for the aeration system and bioreactors based on the results from the investigation of the data in terms of the power consumption, gas holdup, and mixing time.}, keywords = {Electrical resistance tomography,Mixing time,Power consumption,Gas holdup,ASI impeller}, url = {https://ijcce.ac.ir/article_37427.html}, eprint = {https://ijcce.ac.ir/article_37427_474bd5f7c33ba95db97137deb4359a5d.pdf} } @article { author = {Ahmad, Latif and Alshomrani, Ali Saleh and Khan, Masood}, title = {Radiation and Mixed Convection Effects on Chemically Reactive Sisko Fluid Flow over a Curved Stretching Surface}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {339-354}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2020.89211.3174}, abstract = {The main objective of this framework is to establish the modeling and simulation of mixed convection flows along with a curved stretching sheet with Sisko fluid. The impacts of thermal radiation and first-order chemical reaction are also incorporated to illustrate the heat and mass transfer phenomenon. In addition, the convective condition is deliberated to discuss the heat transfer mechanism. The normalized conservation equations emerge as a system of non-linear two-dimensional coupled Partial Differential Equations (PDEs). Under appropriate transformation, these equations are converted into Ordinary Differential Equations (ODEs). Numerical procedures are examined in this study for various active parameters. A significant declining behavior of the velocity profile is depicted with an increase in mixed convection and buoyancy ratio parameter. An enhancement conduct in the temperature of the fluid is reported through the growing values of radiation parameter and Biot number. A remarkable decreasing trend is addressed by the higher values of the chemical reaction parameter while plotting the concentration profile of the fluid. Moreover, the resistive forces, heat, and mass transfer rates are discussed in tabular form. A comparison with shooting and RK-45 Fehlberg method is illustrated to show the validity of the present scheme. Thus the present consequences are well correlated with the existing literature.}, keywords = {Sisko fluid, mixed convection,Chemical reaction,Curved stretching,numerical solutions,Curvilinear coordinates}, url = {https://ijcce.ac.ir/article_43511.html}, eprint = {https://ijcce.ac.ir/article_43511_867a6ee9495f52a4309545b1d5b0ae4a.pdf} } @article { author = {Ude, Callistus and Onukwuli, Okechukwu Dominic and Ugwu, Boniface and Okey-Onyesolu, Chinenye Faith and Ezidinma, Timothy and Ejikeme, Paul}, title = {Methanolysis Optimization of Cottonseed Oil to Biodiesel Using Heterogeneous Catalysts}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {355-370}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2020.43368}, abstract = {This paper presented the process optimization for heterogeneous catalysts transesterification of refined cottonseed oil catalyzed by calcium oxide (CaO) and magnesium oxide (MgO) impregnated on Saw Dust Ash (SDA) using Response Surface Methodology Central Composite Design (RSMCCD). The five transesterification process variables studied were: catalyst concentration (4-8 wt% oil), methanol/oil molar ratio (4:1-8:1), reaction temperature (45-85oC), reaction time (3-5h), and agitation speed (200-300rpm). It was revealed that the reaction temperature gave the most significant effect on the yield of Fatty Acid Methyl Ester (FAME), followed by methanol/oil molar ratio. There were also significant interaction effects between catalyst concentration and methanol/oil molar ratio, catalyst concentration and agitation speed, methanol/oil molar ratio and reaction temperature, methanol/oil molar ratio and reaction time, methanol/oil molar ratio and agitation speed, reaction time and agitation speed for CaO/SDA transesterified reaction while for MgO/SDA transesterified reaction the significant interaction effect between variable is methanol/oil molar ratio and reaction time. Based on the optimized conditions, the highest yield of 90% for CaO/SDA transesterified reaction and 77% for MgO/SDA transesterified reaction were predicted using the following variables catalyst concentration, CaO/SDA = 6wt% and MgO/SDA = 8wt%, methanol/oil molar ratio = 6:1(CaO/SDA) and 8:1 (MgO/SDA), reaction temperature = 65oC, reaction time = 4h and agitation speed = 250rpm. Experimental validation of the predicted optimum conditions gave an actual yield of 86% (CaO/SDA) and 73.3% (MgO/SDA). The small errors between the predicted and actual optimum yield (4.7% (CaO/SDA) and 5.2% (MgO/SDA)) indicated that the model were valid and accurate in representing the actual experimental values and also in predicting yield at any conditions within the range studied.  The results proved the efficacy of saw dust ash impregnated with CaO and MgO in transesterification reaction.}, keywords = {Refined cottonseed oil,saw dust ash,free fatty acid methyl ester,Response surface methodology,Central composite design,Heterogeneous catalysts}, url = {https://ijcce.ac.ir/article_43368.html}, eprint = {https://ijcce.ac.ir/article_43368_914342325acc3d63bf506126a077bf5e.pdf} } @article { author = {Shahi, Taher and Zonouzi, Ali and Beheshti, Babak and Almasi, Morteza}, title = {Comparison of Four Lipid Extraction Methods from Microalgae Dunaliella Sp. for Biodiesel Production}, journal = {Iranian Journal of Chemistry and Chemical Engineering}, volume = {39}, number = {4}, pages = {371-378}, year = {2020}, publisher = {Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR}, issn = {1021-9986}, eissn = {}, doi = {10.30492/ijcce.2019.34999}, abstract = {The present study attempts to investigate Solvent Extraction (SE), Ultrasonic Assisted Extraction (UAE), Microwave Assisted Extraction (MAE), and acid treatment lipid extraction (ATLE) methods for the extraction of oil from Dunaliella Sp. In doing so, the results showed that UAE, MAE, and ATLE led to an increase in lipid extraction compared to SE. The extracted lipid using MAE (with 17.83 % extraction efficiency) was significantly higher than UAE (14.5 %) and SE (9.16 %) methods. However, considering the energy aspects, ATLE method (17.06%) by omitting the algal biomass drying process and directly extracting lipid from wet biomass could be introduced as an effective method for lipid extraction and biodiesel production process from Dunaliella Sp cells. The fatty acid profile of extracted oil from different methods showed that the extraction method has not a significant effect on the fatty acid composition of the oil. Also, the produced biodiesel properties were according to ASTM standards.}, keywords = {microalgae,Oil extraction,Ultrasonic,Microwave,Acid treatment,Efficiency}, url = {https://ijcce.ac.ir/article_34999.html}, eprint = {https://ijcce.ac.ir/article_34999_da3d549520ae1ce0eecb98783ac20865.pdf} }