@article { author = {Pakiari, Ali and Eshghi, Fazlolah and Salarhaji, Maryam}, title = {Why do Bimetallic Clusters have more Chemical Reactivity? Study the VnNim (2 ≤ n + m ≤ 6) Clusters as the Nano Species}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {715-729}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.182691.1621}, abstract = {This article gives you proof that bimetallic transition metal clusters with the difference in electronegativity are better catalysts than monoatomic one. To prove this fact, a study of ethylene adsorption on bimetallic clusters vanadium-nickel VnNim (2≤n+m≤6) has been demonstrated. Our result shows that hardness has a quite good linear correlation with the non-Lewis of VnNi (n=1-5) cluster (R2=0.99). This finding is important, because this is the first time in literature that presents an orbital explanation for hardness. It is possible to see the results of both nickel doped in vanadium cluster and also vanadium doped in nickel cluster. The maximum interaction for these species is for one nickel substituted alloy, VnNi (n=1-5). This finding corresponds to the lowest energy gap between HOMO of bimetallic clusters and LUMO of ethylene, according to Fukui equation of reactivity. A successful demonstration has been performed by extrapolation of theoretical results to predict the best mixing of two metals which reveals that V8Ni cluster is the best that is in accordance with the experimental results of mixing vanadium with nickel as catalysis in industry. We have also demonstrated that the larger bimetallic cluster has more conductivity and reactivity which is the demonstration of nano character.}, keywords = {Bimetallic clusters,Global and local reactivity,Bimetallic catalysts,Nickel-vanadium cluster,Softness}, url = {https://www.physchemres.org/article_92839.html}, eprint = {https://www.physchemres.org/article_92839_a5f393dbea84613a9dbbd8f0f0d35289.pdf} } @article { author = {Heddi, Djawhar and Benkhaled, Amal and Boussaid, Abdelhak and Choukchou-Braham, Esma}, title = {Adsorption of Anionic Dyes on Poly(N-vinylpyrrolidone) Modified Bentonite}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {731-749}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.179510.1625}, abstract = {A composite based on poly(N-vinylpyrrolidone) (PVP) and sodium bentonite was prepared by a simple method. Structural characterizations of the bentonite and the composite were performed by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and thermogravimetric analysis (TGA). The TGA analysis showed a low loading of the polymer in the bentonite. XRD analysis confirmed a modification in the structure of the bentonite without affecting its crystalline nature. The prepared composite was used for the removal of Telon-Blue, Telon-Orange and Telon-Red dyes in aqueous solution. Batch adsorption experiments were used to study the effect of the experimental parameters on the dyes equilibrium adsorption. At 23 °C, the maximum adsorption capacity obtained for the Telon-Blue dye was 36.6 mg.g-1 (73.10 %) after 120 min equilibrium time, 28.8 mg.g-1 (59.57 %) after 40 min for Orange-Telon, whereas, with the Telon-Red, we obtained 24.6 mg.g-1 (50 %) after 60 min. The kinetic data of the adsorbed dyes were defined by the pseudo second order and the equilibrium data were fitted well with the Freundlich isotherm. The thermodynamic parameters were determined for Telon-Bleu dye, as the more important adsorption capacity values were achieved with it. The adsorption process is non spontaneous and exothermic.}, keywords = {Poly(N-vinylpyrrolidone),Bentonite,Composite,Telon,Adsorption}, url = {https://www.physchemres.org/article_93185.html}, eprint = {https://www.physchemres.org/article_93185_4987efdcf83988b1d4aa133e55f8b32f.pdf} } @article { author = {Mohammad-Aghaie, Delara and Soltani Rad, Navid and Yousefi, Reza and Parvizi, Negar and Behrouz, Somayeh and Alavianmehr, Mohamad}, title = {Probing the Binding of Valacyclovir Hydrochloride to the Human Serum Albumin}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {751-764}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.183986.1628}, abstract = {UV-visible and Fluorescence spectroscopic methods were employed to study the interaction of human serum albumin (HSA) with Valacyclovir Hydrochloride. Additionally, molecular dynamics and molecular docking simulations were used to visualize and specify the binding site of Valacyclovir Hydrochloride. The Stern-Volmer and van't Hoff equations along with spectroscopic observations, were used to determine the binding and thermodynamic parameters. Overall obtained results revealed the presence of dynamic type of quenching mechanism in binding of Valacyclovir Hydrochloride to HSA, while the interaction was found to be entropy driven at domain III of HSA. Analyzing the protein ligand interactions with LIGPLOT, confirmed the dominance of hydrophobic interactions, while the hydrogen bonding interactions play the minor role.}, keywords = {Human Serum Albumin,Fluorescence spectroscopy,Molecular Dynamics Simulation,Valacyclovir hydrochloride}, url = {https://www.physchemres.org/article_93381.html}, eprint = {https://www.physchemres.org/article_93381_49358afeb359f2208f0e3676c4a80c50.pdf} } @article { author = {Naderi, Shabnam and Ahmadzadeh, Hossein and Goharshadi, Elaheh}, title = {Chemical Capture of CO2 by Glycine Salt Solution}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {765-774}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.185586.1634}, abstract = {The role of carbon dioxide in global warming is one of the contemporary environmental issues and it is, therefore, necessary to have available technology to capture the released CO2 into the atmosphere. Amino acids have the same amine functionality as alkanolamines with similar behavior towards CO2 absorption. The solubility of carbon dioxide in potassium glycinate (KG) solutions with different concentrations at various temperatures was measured. The results showed that the mole of CO2‌‌ adsorbed, increases both by temperature and the concentration of KG. The against the KG concentration at different temperatures was fitted with a sigmoidal function so that the moles of CO2‌‌ adsorbed can be reproduced in the temperature range of 300.15 to 327.15 K and the concentrations of 0.01-1.00 M of KG within the experimental errors.}, keywords = {CO2 removal,Solubility parameter,Potassium Glycinate}, url = {https://www.physchemres.org/article_93402.html}, eprint = {https://www.physchemres.org/article_93402_93fd13d9c88819e2feefd61f5541239c.pdf} } @article { author = {Mansouri, Vahid and Rezaei-Tavirani, Mostafa and Rahmandoust, Moones and Shabani Shayeh, Javad and Mohammad Shiri, Hamid}, title = {Effect of Synthesis Temperature on the Electrochemical Properties of Yttrium Aluminum Garnet}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {775-783}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.182847.1622}, abstract = {In this study, yttrium aluminum garnet (YAG) was prepared using a facile electrochemical technique. Four samples were synthesized in 0, 20, 40 and 60°C by electrochemical pulse deposition and were then calcined at 1200°C. The effect of synthesis temperature on morphology and structure of YAG was studied using X-ray diffraction, Fourier transform infrared spectroscopy and scanning electron microscopy (SEM) techniques. Furthermore, the electrochemical performance of samples was investigated by cyclic voltammetry and square-wave voltammetry methods. Structural analysis shows that by increasing the synthesis temperature, the network structure of the samples changes from amorphous to the crystalline structure. SEM results also affirm the structural change and show particle size increase in YAG samples from about 90 nm to 2 µm, as a result of rising electrodeposition temperature. The influence of the observed network structure alteration on the catalytic performance of samples was also found to be very significant. Square-wave voltammetry electrochemical analysis of YAG samples leads to enhanced electro-oxidation features, as a result of temperature increase at the synthesis stage. As a proof of concept, the as-prepared YAG samples were successfully employed for electrochemical sensing of ascorbic acid, which showed a significant rise in the electric current of the sensor.}, keywords = {Yttrium aluminum garnet,Electrosynthesis,electrochemical performance}, url = {https://www.physchemres.org/article_93411.html}, eprint = {https://www.physchemres.org/article_93411_239ee61a4d07f2b59cf09a8ee0e15ce4.pdf} } @article { author = {Khavani, Mohammad and Izadyar, Mohammad}, title = {Ortho-phenylenediamine Based Bis-ureas as the Ion Selective Sensors; A QM/MD Study}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {785-797}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.173414.1602}, abstract = {Density functional theory dispersion corrected (DFT-D3)calculations and molecular dynamic (MD) simulation were applied to investigate the sensing ability of four types of receptors (RCs) composed of the ortho-phenylenediamine based bis-ureas for selective complexation with the anions such as Cl–, Br–, OAC–, PhCO2–, H2PO4– and HSO4– in the gas phase and DMSO. On the basis of the data obtained from B3LYP-D3/6-31G+(d,p)calculations, RCs-OAC– complexes have the maximum binding energy, whose binding energy is reduced in the presence of DMSO as the solvent. IR vibrational frequencies of the N—H bonds of the RCs showed a red-shift due to their interactions with the anions in the corresponding complexes. Moreover, HOMO-LUMO analysis indicates that due to the complexation process, ionization potential (IP) and electron affinity (EA) values decrease which confirms the electron migration from the anions to the RCs. Natural bond orbital (NBO) analysis indicates that charge transfer occurs from the anions to the RCs due to an n-type mechanism and in comparison to other ions OAC– has stronger orbital interactions with the RCs. 20 ns MD simulations in DMSO, show the specific interactions between OAC– and RC4, which confirm the ability of RC4 as a good candidate to be applied as an anion-selective sensor.}, keywords = {Ion selective,Molecular dynamic,Electrostatic interaction,Charge transfer,Sensor}, url = {https://www.physchemres.org/article_93756.html}, eprint = {https://www.physchemres.org/article_93756_b8c7b57fe14640c7a0246a99dca2d02f.pdf} } @article { author = {Rajendrachari, Shashanka and Kamacı, Yasemin and Taş, Recep and Ceylan, Yusuf and Bülbül, Ali Savaş and Uzun, Orhan and Karaoğlanlı, Abdullah}, title = {Antimicrobial Investigation of CuO and ZnO Nanoparticles Prepared by a Rapid Combustion Method}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {799-812}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.199338.1669}, abstract = {In recent years, fabrication of metal oxide nanoparticles is intensively gaining the interest of various chemists as well as biochemist due to their applications in different fields. Among all the transition metal oxides, CuO and ZnO are the important metal oxide nanoparticles exhibiting tremendous properties and a wide range of applications. Both CuO and ZnO nanoparticles were prepared by combustion method effectively with very less time. The combustion of copper (II) nitrate and urea at stoichiometric ratio results in CuO nanoparticles. Similarly, combustion of zinc (II) nitrate and urea at stoichiometric ratio results in ZnO nanoparticles. Both CuO and ZnO nanoparticles were characterized by X-ray diffraction to study the different phases present in them. Scanning electron microscopy (SEM) is used to study the microstructure and the composition of prepared metal oxide nanoparticles was studied by using energy dispersive spectroscopy attached to SEM. The optical studies were carried out by using UV-Visible spectrophotometer. Particle size analyzer is used to determine the mean average particle size of prepared metal oxide nanoparticles. CuO and ZnO NPs were applied to gram-negative and gram-positive bacteria using Minimum Inhibition Concentration (MIC) assay and demonstrated an essential antibacterial effect.}, keywords = {Combustion Method,metal oxide nanoparticles,Bandgap energy,Minimum inhibition concentration,Antimicrobial activity}, url = {https://www.physchemres.org/article_94021.html}, eprint = {https://www.physchemres.org/article_94021_9f34dc7e347f4ed27a92a583a1e7a092.pdf} } @article { author = {P.A., Pushpanjali and Manjunatha, J.G.}, title = {A Sensitive Novel Approach towards the Detection of 8-Hydroxyquinoline at Anionic Surfactant Modified Carbon Nanotube Based Biosensor: A Voltammetric Study}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {813-822}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.198397.1663}, abstract = {A rapid electrochemical technique was developed to determine 8-Hydroxyquinoline (8HQ). In the current study, the anionic surfactant Sodium lauryl sulfate (SLS) was immobilized on the multi-walled carbon nanotube (MWCNT) paste surface for the fabrication of electrode to detect 8HQ in phosphate buffer solution (PBS) of pH 7.0. The response of SLS modified carbon nanotube paste electrode (SLSMCNTPE) was inspected via cyclic voltammetry (CV), and it exhibited a quasi-reversible, diffusion-controlled electrode process for 8HQ. Field Emission Scanning Electron Microscopy (FESEM) was adapted to exemplify the electrode surface. The experimental parameters inclusive of variation in pH and scan rate were optimized. This currently prepared sensor displayed excellent stability, reproducibility, repeatability along with elevated sensitivity in CV with the limit of detection (LOD) 1.1×10-7 M and limit of quantification (LOQ) 3.9×10-7 M. Because of the ease of preparation and regeneration of the developed sensor extended new prospect for rapid, and sensitive analysis of 8HQ}, keywords = {Carbon nanotube paste electrode,Anionic Surfactant,8-Hydroxyquinoline,Cyclic Voltammetry}, url = {https://www.physchemres.org/article_95266.html}, eprint = {https://www.physchemres.org/article_95266_3c3b19766d976c7161bd9580df0156bb.pdf} } @article { author = {Mokary Yazdely, Tahereh and Ghorbanloo, Massomeh and Hosseini Monfared, Hassan}, title = {Non-cross-linked Amphiphilic Copolymer Coated Palladium Nanoparticles: A Highly Efficient and Reusable Catalyst for Aerobic Oxidation of Alcohols}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {823-835}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.196917.1658}, abstract = {This work intends to prepare of a non-cross-linked coated palladium nanoparticles. The amphiphilic palladium composite, poly{[3-(acryloylamino)propyl]dodecyldimethylammonium bromide}-co-(N-isopropylacrylamide)12}-Pd, p(ADA-INA)-Pd, was prepared by self-organization of inorganic materials and copolymer, poly{[3-(acryloylamino)propyl]dodecyldimethylammonium bromide}-co-(N-isopropylacrylamide)12}. Anionic inorganic materials self-assembled with non-cross-linked cationic co-polymers were converted into self-organized metal-nanoparticles with polymeric matrixes. The physicochemical properties of the synthesized nanocomposite were characterized by Fourier transform infrared (FT-IR), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The compound p(ADA-INA)-Pd showed the most active catalytic capability in the oxidation of alcohols with high selectivity. The catalytic oxidation of benzyl alcohol, 4-MeO-benzyl alcohol, and 4-Cl-benzyl alcohol with molecular oxygen in acetonitrile and water were investigated. The catalyst could be easily recovered and reused without the change of catalyst structure and significant loss of catalytic activity after each use.}, keywords = {Amphiphilic,Copolymer,Nanocomposite,Palladium,Heterogeneous,oxidation}, url = {https://www.physchemres.org/article_95657.html}, eprint = {https://www.physchemres.org/article_95657_293bd225f8d838c65ffd1d55c7c6e097.pdf} } @article { author = {Benchadli, Abbes and Attar, Tarik and Choukchou-Braham, Esma}, title = {Inhibition of Carbon Steel Corrosion in Perchloric Acid Solution by Povidone Iodine}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {837-848}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.198787.1665}, abstract = {In this study, the influence of Povidone iodine (PVP-I) on the corrosion behavior of carbon steel in perchloric acid solution has been investigated using weight loss method and scanning electron microscopy (SEM). The effect of temperature, immersion time, and concentration of inhibitor on the corrosion of carbon steel were also studied. The effect of temperature on corrosion behavior in the presence of inhibitor was studied in the temperature range of 20–60 °C. The inhibition efficiency increases with increased inhibitor concentration and reaches its maximum of 97.09%. Scanning electron microscopy (SEM) was used to investigate the morphology of the carbon before and after immersion in 1.0 M HClO4 solution containing 130mg L-1 of Povidone iodine. Surface analysis revealed improvement of corrosion resistance in presence of PVP-I. The kinetic and thermodynamic parameters (Ea, K, ΔGads, ΔHads and ΔSads) were evaluated. Adsorption of PVP-I on the carbon steel surface follows the Langmuir isotherm model.}, keywords = {carbon steel,Povidone iodine,weight loss,Adsorption Isotherm,thermodynamic parameters}, url = {https://www.physchemres.org/article_95898.html}, eprint = {https://www.physchemres.org/article_95898_5f648683494b3086edbc1e23eb02dad0.pdf} } @article { author = {Mirzajani, Fateme and Pooya, Mahtab}, title = {Nano Particle CORONA Formation; Rather than Proteins}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {849-857}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.202628.1678}, abstract = {Corona is a result of biological molecules and nanoparticles tend to each other and mainly refers to the case of proteins. The formation of the non-protein corona, i.e. carbohydrate and amino acids, and identifying the variations in their biological behavior were the purposes of this paper. The current study focused on silver nanoparticles (AgNPs), (20 and 120 nm), interaction with model small biomolecules, monosaccharides (glucose and fructose), and amino acids (histidine, cysteine, and tryptophan). The study considered the formation and composition of the corona as well as the characteristics and variations of carbohydrates/amino acids affected by AgNPs. Coronas were synthesized using the chemical reduction method, and their interactions with small biomolecules were monitored using response surface methodology (RSM). The results showed that treating glucose with smaller nanoparticles (20 nm) caused an increase in their size, agglomeration and aggregation, and a decrease in their homogeneity range. In the case of larger nanoparticles (120 nm), the glucose treatment caused the size to increase to ≥1 µm. Unlike glucose, fructose treatment had no influence on the size or stability of AgNPs.}, keywords = {Amino acid,corona,DLS,Experimental Design,HPLC,Monosaccharide,Silver nanoparticle}, url = {https://www.physchemres.org/article_96007.html}, eprint = {https://www.physchemres.org/article_96007_7e2903d9510929466f80611f8ce25ba2.pdf} } @article { author = {Parmoon, Golamhossein and Mohammadi Nafchi, Abdorreza and Pirdashti, Mohsen}, title = {Density, Viscosity, Refractive Index and Excess Properties of Binary and Ternary Solutions of Poly (Ethylene Glycol), Sulfate Salts and Water at 298.15 K}, journal = {Physical Chemistry Research}, volume = {7}, number = {4}, pages = {859-884}, year = {2019}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2019.198939.1667}, abstract = {The refractive index (n_D ), viscosity(η) and density (ρ) values of the poly (ethylene glycol) (PEG) 300,400 and 600 + water , zinc sulfate, magnesium sulfate and aluminum sulfate + water binary and their ternary solutions have been measured at 298.15 K and atmospheric pressure. In this work, the effect of concentration (0.05-0.3 %w/w), PEG molecular weight and type of cation on the n_D,η and ρ of the mention binary and ternary mixtures have been explored. Furthermore, the experimental measurements were applied to compute the refractive index deviation (Δn_D), viscosity deviation (Δƞ), the apparent specific volume (V_φ), excess molar volume (V^E) and excess Gibbs energy of activation for viscous flow〖ΔG〗^(≠E)) for the analysis of the behavior of the solutions. Δn_D and V^E were fitted to the Cibulka and a third-order Redlich–Kister polynomial models to estimate the interaction parameters. The intermolecular interactions between the mixing components were demonstrated by the obtained data from the calculated functions.}, keywords = {Refractive index,Density,Excess properties,Poly (ethylene glycol),Aluminum Sulfate}, url = {https://www.physchemres.org/article_96492.html}, eprint = {https://www.physchemres.org/article_96492_4d7d23ac07435ddd8c4e2e251e8bef8d.pdf} }