Removal of Methylene Blue from Aqueous Solutions using Nano-Magnetic Adsorbent Based on Zinc-Doped Cobalt Ferrite
Ibrahim
Amar
Department of chemistry, Faculty of Science, Sebha University, Sebha/Libya
author
Abubaker
Sharif
Advanced Laboratory of Chemical Analysis, Authority of Natural Science Research and Technology, Tripoli, Libya
author
Manal
Ali
Department of Chemistry, Faculty of Science, Sebha University, Sebha, Libya
author
Sharefa
Alshareef
Department of Chemistry, Faculty of Science, Sebha University, Sebha, Libya
author
Fatima
Altohami
Department of Chemistry, Faculty of Science, Sebha University, Sebha, Libya
author
Mabroukah
Abdulqadir
Department of Chemistry, Faculty of Science, Sebha University, Sebha, Libya
author
Mohammed
Ahwidi
Department of Chemistry, Faculty of Science, Sebha University, Sebha, Libya
author
text
article
2020
eng
In this study, Zn-substituted cobalt ferrite nanoparticles (CoFe1.9Zn0.1O4, CFZ) were successfully synthesized via a combined EDTA-citrate sol-gel process. The synthesized CoFe1.9Zn0.1O4 nanoparticles were characterized by X-ray powder diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), point zero charge (pHpzc) and scanning electron microscopy (SEM). The adsorption experiments of methylene blue (MB) onto CFZ surface were conducted in batch mode. The experiments were conducted under different conditions (contact time, adsorbent dosage, initial pH solution, solution temperature and initial dye concentration). The experimental data were better fitted to pseudo-second-order (PSO) kinetic model (R2=0.9990). In addition, Langmuir isotherm (R2=0.9906) was the best model to describe the experimental adsorption data. The maximum adsorbed amount of MB (qmax) per unit mass of adsorbent was about 27.79 mg/g. The adsorption thermodynamics (i.e., ΔG°, ΔH°, ΔS°) revealed that the proposed adsorption process is feasible, spontaneous and exothermic in nature. The obtained results suggest that CFZ is a promising material used as an adsorbent for very toxic pollutants from aqueous solutions.
Chemical Methodologies
Sami Publishing Company
2645-7776
4
v.
1
no.
2020
1
18
https://www.chemmethod.com/article_88466_80cfb12d48d98d5497867302ab07555f.pdf
dx.doi.org/10.33945/SAMI/CHEMM.2020.1.1
In Silico Study of Metoclopramide as A Small Molecule of Dopamine D2 Receptor: a Quantum-Mechanical (QM) Based Molecular Docking Treatment
Mehdi
Nabati
Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran
author
Elaheh
Lohrasbi
Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran
author
Hamideh
Sabahnoo
Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran
author
Vida
Bodaghi-Namileh
Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran
author
Mohammad
Mazidi
Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran
author
Hossein
Mohammadnejad-Mehrabani
Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran
author
Abdolnaser
Tavakkoli
Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran
author
Afshar
Gervand
Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran
author
text
article
2020
eng
The present research exploration will contain studying the molecular structure, bonds nature, stability, reactivity and electronic properties of the title molecule.The molecular optimization and all theoretical computations were carried out by density functional theory (DFT) method using the hybrid B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional employing the 6-31G(d,p) basis set of theory. Quantum-mechanical (QM) computations of the molecular structure geometry of the molecule under study were calculated with scaled quantum mechanics. The global reactivity descriptors like energy gap (Eg), ionization potential (IP), electron affinity (EA), chemical hardness (η), chemical softness (S), electronegativity (χ), electronic chemical potential (µ) and electrophilicity index (ω) can be obtained from the energies of the frontier molecular orbitals (HOMO and LUMO). The calculated global reactivity indices indicated that metoclopramide which was a stable small molecule can bind with the residues of the dopamine D2 receptor (D2R). Molecular docking studies showed that the steric interactions of the ligand with the residues Phe 198, Phe 382, Ala 122, Thr 119, Ser 197, Trp 386, Phe 390, Val 115, Cys 118 and Asp 114 from the protein binding site are the main binding modes between the ligand and the receptor.
Chemical Methodologies
Sami Publishing Company
2645-7776
4
v.
1
no.
2020
19
33
https://www.chemmethod.com/article_88570_fd262c41da500c4cccf4ae7694f1dbc6.pdf
dx.doi.org/10.33945/SAMI/CHEMM.2020.1.2
Nano-sized Mercury(II) Schiff Base Complexes: Synthesis, Characterization and Thermal Studies
Aliakbar
Dehno Khalaji
Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
author
text
article
2020
eng
In this paper, nano-sized of two mercury(II) complexes with the general formula of HgLX2 (X=Br (1) and I (2)), L=N,N¢-bis{(paramethylamino)benzylidene}ethylenediamine have been prepared by ultrasonic bath assisted from the reaction of HgX2 and L in molar ratio 1:1 in methanol solution. The complexes were characterized by elemental analyses (CHN) and FT-IR spectroscopy, XRD and SEM. In addition, thermal stability of complexes was studied.
Chemical Methodologies
Sami Publishing Company
2645-7776
4
v.
1
no.
2020
34
39
https://www.chemmethod.com/article_89740_033b1e8c02e84e8ebec829866b31496a.pdf
dx.doi.org/10.33945/SAMI/CHEMM.2020.1.3
Adsorption of Tetryl on the Surface of B12N12: A Comprehensive DFT Study
Mohammad Reza
Jalali Sarvestani
Young Researchers and Elite Club, Yadegar-e-Imam Khomeini(RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran
author
Roya
Ahmadi
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
author
text
article
2020
eng
In this study, the adsorption of tetryl on the surface of boron nitride cage was evaluated by density functional theory. For this purpose, the structures of tetryl, B12N12, and the tetryl-B12N12 complexes were geometrically optimized. Then, IR and frontier molecular orbital calculations were performed on them. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic equilibrium constants (Kth) revealed that the adsorption process of both explosives is experimentally feasible, spontaneous, exothermic and non-equilibrium. The specific heat capacity values (CV) showed that the heat sensitivity has been significantly reduced in the tetryl complexes with B12N12. The N-O and C-N bond lengths and the density values demonstrated that tetryl-derived products with boron nitride cage have higher explosive velocity and blasting pressure in comparison to the pure blasting materials without B12N12. The frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied and the results proved that boron nitride cage is an ideal electroactive sensing material in order to fabricate novel sensors for the determination of tetryl.
Chemical Methodologies
Sami Publishing Company
2645-7776
4
v.
1
no.
2020
40
54
https://www.chemmethod.com/article_89741_24b4c1509b764c105a7ab4ac97a575aa.pdf
dx.doi.org/10.33945/SAMI/CHEMM.2020.1.4
Conductance and FTIR Spectroscopic Study of Triple-ion Formation of Tetrabutylphosphonium Methanesulfonate in Methylamine Solution
Samir
Das
Department of Chemistry, University of North Bengal, Darjeeling-734013, India
author
Deepak
Ekka
Department of Chemistry, Cooch Behar Panchanan Barma University, Coochbehar-734001, India
author
Mahendra
Roy
Department of Chemistry, University of North Bengal, Darjeeling-734013, India
author
text
article
2020
eng
Triple-ion formation of tetrabutylphosphonium methanesulfonate [Bu4PCH3SO3] in methylamine solution has been reported quantitatively by conductometric study, and the observation has evident from the qualitative analysis of FT-IR spectroscopy. The ionic liquid exists as triple-ion state in low dielectric constant solution (methylamine solution having εr<10). Thus, the conductance data have been analysized using the fuoss-kraus theory of triple-ion formation. After that, the results have been discussed in terms of driving forces i.e., H-bond formation, dipole-dipole interactions, and structural aspect (functional group) of the ionic liquid and methylamine molecules. Shifting of the stretching frequency of functional group of the solvent in presence and absence of the ionic liquid has been taken into account in FTIR spectroscopic study, and then the solvation consequence has been manifest by the change of the intensity.
Chemical Methodologies
Sami Publishing Company
2645-7776
4
v.
1
no.
2020
55
67
https://www.chemmethod.com/article_89742_d4f569b12091afa626d958fba098940f.pdf
dx.doi.org/10.33945/SAMI/CHEMM.2020.1.5
Evaluating Adsorption of Proline Amino Acid on the Surface of Fullerene (C60) and Carbon Nanocone by Density Functional Theory
Roya
Ahmadi
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
author
Mohammad Reza
Jalali Sarvestani
Young Researchers and Elite Club, Yadegar-e-Imam Khomeini(RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran
author
, Razieh
Taghavizad
Department of Biology, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
author
Naser
Rahim
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
author
text
article
2020
eng
Determination of proline is of great importance and investigating the interaction of this amino acid with nanostructures play a key role in the construction of novel appropriate sensors for proline measurement. In this regard, proline adsorption on the surface of fullerene and carbon nanocone was studied by density functional theory. For this purpose, the structures of fullerene, nanocone, proline and proline-adsorbent complexes at two different configurations were optimized geometrically. Then, IR and Frontier molecular orbital calculations were done in the temperature range of 298.15-398.15 K at 10˚ intervals. The obtained adsorption energies, adsorption enthalpy changes, Gibbs free energy variations and thermodynamic equilibrium constants showed that the adsorption of proline on the surface of nanocone is exothermic, spontaneous, one sided and experimentally feasible. In this sense, proline adsorption on the fullerene is endothermic, non-spontaneous, balanced and experimentally impossible. The achieved specific heat capacity values reveal that carbon nanocone can be used in the development of thermal sensors for the determination of proline. The effect of temperature on the adsorption process was also checked out and the results indicate that 298.15 is the optimum temperature for the studied procedure. Some HOMO-LUMO parameters such as energy gap, electrophilicity, maximum charge capacity, chemical hardness and chemical potential were also evaluated. Accordingly, the findings demonstrate that carbon nanocone can be utilized in the electrochemical determination of proline.
Chemical Methodologies
Sami Publishing Company
2645-7776
4
v.
1
no.
2020
68
79
https://www.chemmethod.com/article_89777_73904c8ecfc6ac5b29874b6ac7271325.pdf
dx.doi.org/10.33945/SAMI/CHEMM.2020.1.6
Computational Investigation of β-hydrogen Elimination in the (C2X5)2B(C2H5); X=H, F, Cl, Br Molecules
Saideh
Ghorbaninezhad
Department of Chemistry, Faculty of Science, Arak branch, Islamic Azad University, Arak, Iran
author
Reza
Ghiasi
Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Tehran, Iran
author
text
article
2020
eng
In this paper, the DFT methods were applied at the M06-2X/6–311++G(d,p) levels of theory to investigate the β-hydrogen elimination in the (C2X5)2B(C2H5); X=H, F, Cl, Br. It was attempted to show how the electronegativity of halogen affects the barrier height (ΔE‡) and thermodynamic parameters (ΔG‡ and ΔH‡) of this reaction. The Wiberg bond indices were employed to check the progress of the reactions. The synchronicity values of the reactions were determined as well. The kinetic parameters of these reactions were computed in 300-1200 K temperature range. Furthermore, the fitted equations to the gas phase Arrhenius equation were found. Effect of the electronegativity of halogen was exemplified on the kinetic parameters.
Chemical Methodologies
Sami Publishing Company
2645-7776
4
v.
1
no.
2020
80
91
https://www.chemmethod.com/article_89778_1f2e9321468798adfa892e357cbe9f75.pdf
dx.doi.org/10.33945/SAMI/CHEMM.2020.1.7
Improvement of Magnetic Property of CMC/Fe3O4 Nanocomposite by Applying External Magnetic Field During Synthesis
Niloofar
Dehghani
Department of Physics, Iran University of Science and Technology, Tehran16846-13114, Iran
author
Mohsen
Babamoradi
Department of Physics, Iran University of Science and Technology, Tehran16846-13114, Iran
author
Zoleikha
Hajizadeh
Catalysts and Organic Synthesis Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran16846-13114, Iran
author
Ali
Maleki
Catalysts and Organic Synthesis Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran16846-13114, Iran
author
text
article
2020
eng
In this paper, magnetic nanocomposites were synthesized by embedding ferric oxide nanoparticles into carboxymethyl cellulose (CMC) using co-precipitation method. The properties of the synthesized nanocomposites in the presence of magnetic field were compared to the synthesized nanocomposite in normal condition. The magnetic properties of the nanocomposites were studied by a vibrational sampling magnetometer (VSM) to investigate the effect of the magnetic field on the magnetic properties. The results showed that the presence of magnetic field during the synthesizing, increased the saturation magnetization about 51%. X-ray diffraction (XRD) analysis confirmed the crystallinity of all samples. The SEM images revealed the nanoparticles homogenous dispersing in the composites. Infrared Fourier spectroscopy (FTIR) results confirmed the formation of iron oxide bonds in all samples. The increase of saturation magnetization can be attributed to the magnetic moment alignments by the magnetic field. Magnetic nanocomposites with higher magnetic properties can further develop their application.
Chemical Methodologies
Sami Publishing Company
2645-7776
4
v.
1
no.
2020
92
99
https://www.chemmethod.com/article_89779_4e38e852960cc852bab0c47181fa8bd2.pdf
dx.doi.org/10.33945/SAMI/CHEMM.2020.1.8
Improving degradation of polyethylene /acrylic dextrose with ground nut powder
Santhoskumar A.
Umapathi
Department of Chemical Engineering, Dr. MGR Educational Research Institute University, Chennai-95, India
author
Jaya Chitra
Natarajan
Department of Chemical Engineering, Dr. MGR Educational Research Institute University, Chennai-95, India
author
text
article
2020
eng
The novel bio-based additives in the present research were incorporated into LDPE, LDPE in about 5 wt% subsequently processed to produce films of 50μ thickness. The bio-based additive such as acrylic dextrose (2.5%) /ground nut surface powder (2.5 %) (ADGN) additives were successfully mixed and their performance on the photo and biodegradability of polyethylene films were studied under the influence of accelerated UV/sunlight. The percentage of biodegradation of the photodegraded film was analyzed by ASTMD 5338-98. The photodegraded film was subjected to biodegradation in the presence of Bacillus licheniformis isolated from a dump. The percentage of biodegradation is 32%.
Chemical Methodologies
Sami Publishing Company
2645-7776
4
v.
1
no.
2020
100
105
https://www.chemmethod.com/article_89781_9f89ed2212dec94b291a46c3fa3df48d.pdf
dx.doi.org/10.33945/SAMI/CHEMM.2020.1.9
Can Non-bonded Pair of Electrons of Sp3 Nitrogen with Two Single σ-Bonds on Either Side Still Transmit Substituent Electronic Effects to the Reaction Site? Reversal of Attenuation Effect by Sp3 Nitrogen–A Chemical Education Perspective
R.
Sanjeev
Department of Chemistry, Geethanjali College of Engineering and Technology, Cheeryal-501301, Telangana, India
author
V.
Jagannadham
Department of Chemistry, Osmania University, Hyderabad- 500007, India
author
R.
Ravi
Department of Chemistry, Osmania University, Hyderabad- 500007, India
author
text
article
2020
eng
Dependence of reactivity of organic molecules on substituents was a well-established phenomenon in terms of Hammett and Taft equations in physical-organic chemistry. The well-known Hammett and Taft linear free energy relationships were extensively used in elucidating the organic reaction mechanisms. The exponential depletion of Hammett reaction constant (ρ), as a function of distance in terms of increasing the number of sp3 carbon atoms (-CH2-) between the reaction center and the substituent, is understood from our laboratory experiments. But, introduction of sp2 carbon atoms (-CH=CH-) between the reaction center and the substituent enhances the Hammett reaction constant (ρ). In the present work, we have tried and observed the same and even little more effective transmission of substituent effect through sp3 nitrogen (-NH-). However, the presence of a sp3 carbon by the side of sp3 nitrogen (-NH-CH2-) depletes the substituent effect in the usual manner in N-phenyl glycines. Probable explanations were presented in support of our observation. In the present work, the observations were manifested in terms of Taft ρ* values instead of Hammett ρ value as the pKa values of only 4-nitopheylcarbamic acid and carbamic acids and the Taft σ* values of 4-nitrophenyl and H are available from literature.
Chemical Methodologies
Sami Publishing Company
2645-7776
4
v.
1
no.
2020
106
114
https://www.chemmethod.com/article_89838_dfbbe9d8077dddb6223e8725e11c4b24.pdf
dx.doi.org/10.33945/SAMI/CHEMM.2020.1.10