Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601Removal of Antibiotic Sulfamethazine from Aqueous Media16518012061310.22036/pcr.2020.249992.1839ENImane NadirLaboratoire de Chimie Analytique et Moléculaire, Faculté Poly-disciplinaire, Université Cadi Ayyad, BP 4162, 46000 Safi, MarocYouness AchourLaboratoire de Chimie Analytique et Moléculaire, Faculté Poly-disciplinaire, Université Cadi Ayyad, BP 4162, 46000 Safi, MarocAziz El KassimiLaboratoire de Chimie Analytique et Moléculaire, Faculté Poly-disciplinaire, Université Cadi Ayyad, BP 4162, 46000 Safi, MarocMamoune El HimriLaboratoire de Chimie Analytique et Moléculaire, Faculté Poly-disciplinaire, Université Cadi Ayyad, BP 4162, 46000 Safi, MarocMy Rachid LaamariLaboratoire de Chimie Analytique et Moléculaire, Faculté Poly-disciplinaire, Université Cadi Ayyad, BP 4162, 46000 Safi, MarocMohammadine El HaddadLaboratoire de Chimie Analytique et Moléculaire, Faculté Poly-disciplinaire, Université Cadi Ayyad, BP 4162, 46000 Safi, MarocJournal Article20200925The removal efficiency of Sulfamethazine as a representative antibiotic (SMT) on a new and eco-friendly activated carbon provided from watermelon seeds species as adsorbent has been studied in simple systems. Some experimental parameters, namely the pH, the amount of adsorbent and the contact time are studied. The results showed that the weak chemical bond (π-π EDA interaction) dominated the sorption of SMT to watermelon seeds. The present adsorbent played an important role in the sorption of SMT, leading to a higher sorption capacity onto watermelon seeds (90.78 mg/g). The solvent effect is been studied to show that the electron-donor-acceptor (EDA) interaction is the main adsorption mechanism of SMT antibiotic and that adsorption capacity increases with the increase of dipole moment of solvents. A kinetic study showed that the removal efficiency process followed the pseudo-second-order model and the Langmuir isotherm was the best model to fit and describe the phenomenon in the single system.Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601Measurement, Correlation and Prediction of LLE Data for the Ternary System Water + Lactic Acid + Diethyl Ether at 293.2 K18119212142710.22036/pcr.2020.250264.1840ENSina ShekarsaraeeDepartment of Chemistry, Faculty of Science, University of Guilan, Rasht, IranAbbas NaimiFood and Drug Research Center, Vice-chancellery of Food and Drug, Guilan University of Medical Sciences, Rasht, IranBahareh BussaryScientific Chemistry Laboratory, Kimia Teyf Khazar CompanyJournal Article20200926In this study, tie-line points and solubility data were experimentally measured for the ternary mixture (water + lactic acid + diethyl ether) at T = 293.2 K and atmospheric pressure. UNIFAC calculations predicted that lactic acid and diethyl ether do not form an azeotrope. The mass fractions of organic and aqueous layers were determined by acid-base and the Karl Fisher titrations. Cloud point method verified that the LLE behavior of the studied system is Type-1. The reliability of the tie-line points was demonstrated by the Othmer–Tobias and Hand plots. Thermodynamic correlation of tie-line data was done by NRTL model and the obtained binary interaction parameters were tested after validation. The experimental and correlated data had very good accordance (rmsd = 0.88 %). Extraction quality of diethyl ether was investigated using the calculation of distribution coefficients and separation factors over the immiscibility area. Separation factors decreased from 1.93 to 1.13 when aqueous mass fraction of lactic acid increased from 0.070 to 0.305. However, distribution coefficient increased from 0.07 to 0.12 in the same region. The study shows that the extraction of lactic acid is possible in all investigated feeds at 293.2 K.Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone19320912215310.22036/pcr.2020.248964.1837ENSunil L.DhonnarDepartment of Chemistry, L.V.H. Arts, Science and Commerce College, Panchavati, Nashik (M.S) India0000-0002-4098-3107Vishnu AAdoleDepartment of Chemistry, Arts, Science, and Commerce College, Manmad, Dist.-Nashik (MS) India.0000-0001-7691-7884Nutan VSadgirDepartment of Chemistry, L.V.H. Arts, Science, and Commerce College, Panchavati, Nashik (M.S) India0000-0002-7281-8376Bapu SJagdaleDepartment of Chemistry, Mahatma Gandhi Vidyamandir’s Arts, Science and Commerce College, Manmad, (Affiliated to SP Pune University, Pune) Nandgaon-423 104, India0000-0003-2419-7410Journal Article20200920The (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone (DPPPM) were synthesized by using rapid and recyclable reaction media polyethylene glycol-400 (PEG-400) and catalytic amount of acetic acid. This method gives remarkable advantages such as simple workup and a greener method by avoiding hazardous and toxic solvents. The computational calculations for title compound have been carried out by using DFT method with B3LYP hybrid functional and 6-311++G (d, p) basis set. The structural parameters like bond lengths, bond angle, and dihedral angles were obtained from the optimized molecular geometry and discussed. This structural analysis shows, the DPPPM molecule has non-planar structure and possess C1 point group symmetry. The infrared vibrational spectral bands assignments were made by correlating experimental findings with the computed data and results shows good agreement. The electronic spectral properties were explored using the time-dependent density functional theory (TD-DFT) in the gas phase and two different polarity solvents. This obtained theoretical UV-Visible absorption results are in acceptable concurrence with the UV-Visible absorption experimental results. The solvent effect on wavelength of absorption also been reported. The frontier molecular orbital, MESP and global chemical reactivity parameters for the title molecule in the gas phase were reported and discussed. Theses result shows molecule possesses good strength and stability.Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601Application of Agricultural Wastes as a Low-cost Adsorbent for Removal of Heavy Metals and Dyes from Wastewater: A Review Study21122612304410.22036/pcr.2021.256683.1852ENArezoo FarhadiDepartment of Chemical Engineering, Shiraz Branch, Islamic Azad University, Shiraz, IranAbolhasan AmeriDepartment of Chemical Engineering, Shiraz Branch, Islamic Azad University, Shiraz, IranSajad TamjidiDepartment of Chemical Engineering, Shiraz Branch, Islamic Azad University, Shiraz, IranJournal Article20200920Water chemical pollution originates from a wide range of toxic derivatives, especially heavy metals and dyes. Its destructive effects on humans and the ecosystem have been considered as a serious environmental disaster. Therefore, there is a need to develop technologies to remove toxic pollutants from the environment. Adsorption is one of the most common methods of removing contaminants from wastewater among all the proposed methods. Adsorption is an optional method for industrial sewage treatment and a useful instrument for environmental protection. In recent years, numerous studies have been conducted to achieve low-cost, efficient, and environmentally friendly adsorbents. Among the low-cost adsorbents, the application of agricultural waste, as bio-adsorbent, is the most widely used for removing heavy metals and dyes. The advantages of using these compounds are low cost, good efficiency, minimal energy, simple maintenance and high adsorption capacity. This study deals with the risks, effects, and resources of manufacturers of heavy metal and dyes in addition to examination of agricultural wastes as low-cost adsorbents. Moreover, equilibrium, kinetic, and thermodynamic behaviors of the process of adsorption of heavy metal ions and dyes, using Langmuir and Freundlich adsorption isotherms, and Pseudo first and second-order kinetic models, and thermodynamic parameters were studied.Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601A Facile Protocol for Designing the CdS/PbS Multi Layered Quantum Dots with Enhanced Photoelectrochemical Performance22723912486510.22036/pcr.2021.243284.1804ENSana SadeghiDepartment of Chemistry, K.N. Toosi University of Technology, P. O. Box: 15875-4416, Tehran, IranMajid JafarianDepartment of Chemistry, K.N. Toosi University of Technology, P. O. Box: 15875-4416, Tehran, IranGhodsiyeh Sadat FerdowsiDepartment of Chemistry, K.N. Toosi University of Technology, P. O. Box: 15875-4416, Tehran, IranJournal Article20200810Since photocatalysts play a vital role in solar cell performance, and solar cells are also an effective source of green energy. In this paper,a facile and affordable protocol for designing an effective photoanode based on the quantum dot was introduced. multi-layered quantum dots containing CdS and different layers of n-type of PbS (2, 4, 6cycles)has been used to improve photoanodes sensitivity through the successive ionic layer adsorption and reaction(SILAR)with a coat of TiO2 nanoparticles on ITO substrates.CuS was used as a counter electrode for all cells. The film's behavior was examined in the dark and under simulated sunlight (200 mW cm-2) with electrochemical techniques (chronoamperometry(CA), chronopotentiometry(CE), electrochemical impedance spectroscopy (EIS), linear sweep voltammetry(LSV)). The morphology of prepared films was investigated by scanning electron microscopy(SEM) and energy dispersive X-Ray spectroscopy (EDS). The results for the TiO2/4CdS/4PbS film revealed that developing multi-layered cells could improve the quantum dot sensitivity and the performance of the cell in case of reaching the optical layer.The TiO2/4CdS/4PbS electrode improved the sensitivity of the cell remarkably and the maximum difference between light and darkness was observed in the 1.5 V potential, in which the constant 1.5 V potential current lead to the 18 µA/cm2 difference in chronoamperometry.Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601How Co-Precipitation Reaction Parameters Control the Characteristics and Features of Iron Oxide Nanoparticles24125212506110.22036/pcr.2020.251463.1843ENSina NejabatDepartment of Nanobiotechnology, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran.Seyed Omid Ranaei SiadatProtein Research Center, Shahid Beheshti University, Tehran, IranZepiur TahmasianProtein Research Center, Shahid Beheshti University, Tehran, IranFateme MirzajaniProtein Research Center, Shahid Beheshti University, Tehran, Iran0000-0002-6797-4243Fataneh FatemiProtein Research Center, Shahid Beheshti University, Tehran, IranSaman HosseinkhaniDepartment of Nanobiotechnology, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran.Mohammadreza AbediProtein Research Center, Shahid Beheshti University, Tehran, IranJournal Article20201005The main purpose of this study was to find a simple reaction condition for reproducible synthesis of water-soluble superparamagnetic iron oxide nanoparticles (SPIONs) through the co-precipitation method. For this purpose, the effect of alkali solution, working atmosphere and final reaction temperature on type, size and magnetic properties of synthesized particles were examined. The results reveal that from two different tested alkali precipitants including ammonia and 1M NaOH, samples synthesized using ammonia demonstrate proper magnetic properties, while the latter agent leads to production of nonmagnetic brown suspensions in all reaction conditions. UV-Vis and XRD showed the typical magnetite pattern for samples synthesized using ammonia as the alkali precipitant. In addition, the results show that higher reaction temperatures lead to the production of smaller size black particles with lower oxidation level, better crystallization, and higher saturation magnetization. The optimal results were obtained when the ammonia was used as an alkali precipitant and the reaction temperature was set to 80 ̊C under N2 atmosphere. Furthermore, particles which were made under the air condition at 80 ̊C using 25% ammonia, showed satisfactory dimensional and magnetic properties. The simple reaction condition used in this study could be applicable for large scale synthesis of stable SPIONs.Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601Triton™ X-100 Behaves Similarly to Tyrosine-Containing and Tryptophan-Free Proteins in UV-Vis Spectroscopy25326012590710.22036/pcr.2021.241057.1797ENHadi NedaeiDepartment of Biophysics, Institute of Biochemistry and Biophysics (IBB), University of Tehran, Tehran 14176-14335, IranAli Akbar SabouryDepartment of Biophysics, Institute of Biochemistry and Biophysics (IBB), University of Tehran, Tehran 14176-14335, IranJournal Article20200725As a known non-ionic, -denaturing detergent and emulsifier, Triton™ X-100 is often used in various biochemical studies including in the isolation of membrane-protein complexes for solubilizing membrane proteins, in the process of periplasmic protein extraction as a component of the lysis buffer, in both indirect immunofluorescence staining and flow cytometry as a permeabilization reagent, etc. It has been shown that the diluted solution of Triton™ X-100 with the optimal pH range of 6.0-8.0 has a significant absorption of UV light. In the present project, we show that the absorption spectrum of Triton™ X-100, when dissolved in 1X phosphate-buffered saline, is similar to that of α-synuclein, as a representative of those proteins lack tryptophan but contain tyrosine as their main UV absorber. These results show that whenever the use of Triton™ X-100 for extracting membrane and periplasmic proteins is inevitable, scavenging it before the characterization of the proteins by UV-Vis spectroscopy, especially the determination of their concentration using Beer-Lambert Law, would be necessary.Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601A Comprehensive Study on Synthesis Parameters of TiO2 Nanotube Arrays: The Effects on Morphology and Photocatalytic Degradation of Para-NitroPhenol26127912661310.22036/pcr.2021.257129.1853ENNeshat RahimpourDepartment of Chemical Engineering, Amirkabir University, Tehran, IranMajid MollavaliDepartment of Chemical Engineering, Faculty of Engineering, Ardakan University, P.O.Box 184, Ardakan, IranFariborz RashidiDepartment of Chemical Engineering, Amirkabir University, Tehran, IranJournal Article20201113The present research aimed to evaluate the effects of synthesis parameters on morphology and photocatalytic activity of TiO2 nanotube aligned arrays (TNAs) via a low cost anodization process. The impact of electrolyte composition, anodization time, as well as applied voltage on morphological and architecture properties of TNAs including; length, inner diameter, and wall thickness were accurately investigated. We further studied effect of heat treatment on crystalline and phase transformation of the samples at different annealing temperatures. Photocatalytic properties of the fabricated samples were studied for degradation of p-nitrophenol under UV light irradiation. Physical/chemical characteristics of the photo-anodes were observed using several techniques including field emission scanning electron microscopy (FE-SEM) , Energy Dispersive X-Ray Spectroscopy (EDX) and XRD . Moreover, the maximum photocatalytic performance for p-nitrophenol degradation was obtained as about 80%.Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601Surface Modification of BiVO4 Using (3-Aminopropyl) Triethoxysilane and Study of the Photocatalytic Properties and Process Optimization28129912699210.22036/pcr.2021.248702.1835ENAli Mostajabi GonabadDepartment of Chemical Engineering, Faculty of Engineering, South Tehran Branch, Islamic Azad University, Tehran, IranReza FazaeliDepartment of Chemical Engineering, Faculty of Engineering, South Tehran Branch, Islamic Azad University, Tehran, Iran0000-0001-6498-2048Iraj NaserDepartment of Chemical Engineering, Faculty of Engineering, South Tehran Branch, Islamic Azad University, Tehran, IranHassan Pahlavan ZadehDepartment of Chemical Engineering, Tarbiat Modares University, Tehran, IranJournal Article20200916This research examined the photocatalytic degradation of oily pollutant, BiVO4 with efficient photocatalytic activities synthesized via hydrothermal method with its surface modified by (3- aminopropyl) triethoxysilane (APTES). The structural, morphological, and optical properties of the as synthesized samples were evaluated by X-ray powder diffraction (XRD), Scanning Electron Microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDS), contact angle (CA), Thermo Gravimetric Analysis )TGA(, Fourier-transform infrared spectroscopy (FT-IR), UV-vis diffuse reflectance spectroscopy (DRS), and Analysis Brunauer–Emmett–Teller (BET). The photocatalytic efficiency of the prepared samples was evaluated by Kerosine degradation. The experiments were designed by the Box-Behnken method. Finally, the software is the best point for achieving the highest percentage of degradation of oily pollutant under optimal conditions with pollutant concentration of 436.32 (ppm), time of 2.62 (h), catalyst mass of 0.77 (g), and H2O2 concentration of 0.42 (M).Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601Relaxation Processes in a Dimethylimidazolium Chloride-methanol System30131012772310.22036/pcr.2021.248349.1834ENN. AtamasTaras Shevchenko National University of Kyiv, Physical Faculty, Volodymyrs’ka St. 64/13, Kyiv 01601,UkraineD. GavryushenkoTaras Shevchenko National University of Kyiv, Physical Faculty, Volodymyrs’ka St. 64/13, Kyiv 01601,UkraineM. BakumenkoTaras Shevchenko National University of Kyiv, Physical Faculty, Volodymyrs’ka St. 64/13, Kyiv 01601,UkraineK. YablochkovaTaras Shevchenko National University of Kyiv, Physical Faculty, Volodymyrs’ka St. 64/13, Kyiv 01601,UkraineMaxim LazarenkoTaras Shevchenko National University of Kyiv, Physical Faculty, Volodymyrs’ka St. 64/13, Kyiv 01601,UkraineJournal Article20200914The molecular dynamics (MD) method was used to study short time relaxation processes in the dimethylimidazolium chloride-methanol system at T = 400K. We demonstrate that the establishment of thermodynamic equilibrium in the dmim+/Cl-- methanol system is associated with both short-time relaxation processes (β-relaxation) and at relatively long-time relaxation processes. The processes of β-relaxation at tIranian Chemical SocietyPhysical Chemistry Research2322-55219220210601ZnO-MgFe2O4/(Mg)- or (Zn)-Al-LDH Composites: Adsorption Efficiency, Kinetics, and Adsorption Isotherm for Congo Red Removal31132512837610.22036/pcr.2021.247509.1830ENPegah YarahmadiDepartment of Chemistry, Payame Noor University, P. O. Box: 19395-3697 Tehran, IranMaryam MovadediDepartment of Chemistry, Payame Noor University, P. O. Box: 19395-3697 Tehran, IranHossein SalavtiDepartment of Chemistry, Payame Noor University, P. O. Box: 19395-3697 Tehran, IranJournal Article20200909In this research, the ZnO-MgFe2O4/ZnAl-LDH, ZnO-MgFe2O4/MgAl-LDH, ZnO-MgFe2O4, ZnAl-LDH, and MgAl-LDH were prepared and characterized using X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), and FT-IR spectrometer analysis. The samples were synthesized by the co-precipitation method. The efficiency of the samples was investigated for the Congo red dye removal from the aqueous solution. According to the results, a similar efficiency for the LDHs samples and ZnO-MgFe2O4/LDHs composites was observed. The experimental data for the ZnO-MgFe2O4/ZnAl-LDH and ZnO-MgFe2O4/MgAl-LDH composites were analyzed by adsorption isotherm (Langmuir and Freundlich) and kinetic models (pseudo-first-order, pseudo-second-order, and intra-particle diffusion). The results showed more than >90% of the Congo red dye was removed from the solution after 90 min contact time. The experimental results showed the adsorption process fitted well with the Langmuir isotherm model and pseudo-second-order kinetic model. For the ZnO-MgFe2O4/ZnAl-LDH and ZnO-MgFe2O4/MgAl-LDH samples, the RL value close to zero (0.024 and 0.037) was obtained. This result indicates that the adsorption of the CR dye molecules on the surface of the samples is an almost irreversible process. The low RL value indicates that the interactions between Congo red dye molecules and LDH composites might be relatively strong.Iranian Chemical SocietyPhysical Chemistry Research2322-55219220210601Using Iron-copper Nanocomposites Prepared by Peanut Vine Extracts for the Removal of Pefloxacin and Enrofloxacin from an Aqueous Solution: Isotherms, Kinetics, and Mechanism32734412837710.22036/pcr.2021.246397.1825ENYuanyuan NiuSchool of Chemical Engineering, Zhengzhou University, Zhengzhou 450001, ChinaXiuli HanSchool of Chemical Engineering, Zhengzhou University, Zhengzhou 450001, China. Henan Outstanding Foreign Scientists’ Workroom, Zhengzhou 450001, China0000-0002-1305-2614Zhengzhou University LiangSchool of Chemical Engineering, Zhengzhou University, Zhengzhou 450001, ChinaChun ChangSchool of Chemical Engineering, Zhengzhou University, Zhengzhou 450001, China. Henan Outstanding Foreign Scientists’ Workroom, Zhengzhou 450001, ChinaJunying ChenSchool of Chemical Engineering, Zhengzhou University, Zhengzhou 450001, China. Henan Outstanding Foreign Scientists’ Workroom, Zhengzhou 450001, ChinaJournal Article20200902Herein, A facile and green approach was employed to fabricate iron-copper nanocomposites (ICNCs) using peanut vine extracts, and the ICNCs were used for the removal of pefloxacin (PFX) and enrofloxacin (ENR) from aqueous solution. Following this, ICNCs were comprehensively characterized by BET, XPS, SEM, FT-IR and EDS. The equilibrium adsorption data of PFX and ENR on ICNCs were well described by Langmuir and Sips isotherm models, and thermodynamics parameters revealed the spontaneous and endothermic nature of PFX and ENR adsorption processes. Kinetic data were best fitted by pseudo-second-order model. Hydrogen bonding, π-π and n-π electron-donor-acceptor interaction, complexation and electrostatic interaction were the main forces in adsorption processes of ICNCs. The maximum monolayer adsorption capacities of ICNCs for PFX and ENR were 240.70 and 195.97 mg/g at 298 K, respectively, indicating that ICNCs is a promising adsorbent for PFX or ENR removal in wastewater treatment.