@article { author = {Rahmani, Alireza and Rahmani, Hossein and Zonouzi, Afsaneh}, title = {Removal of methylene blue by mesoporous CuO/SiO2 as catalyst}, journal = {International Journal of New Chemistry}, volume = {7}, number = {3}, pages = {169-183}, year = {2020}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2019.116043.1060}, abstract = {Among a wide range of pollutants, organic pollutants have given rise to major environmental concerns. Various methods have been considered to mitigate the damage, including catalytic reduction to less hazardous compounds. Catalysts that benefit from high surface area and suitable surface sites for various steps of the catalytic reaction have shown outstanding results in performing such duties. Mesoporous CuO/SiO2 has been synthesized and characterized here and it showed excellent results for catalytic removal of methylene blue as a model organic pollutant. Several control samples were also studied to postulate a possible mechanism for activity enhancement.}, keywords = {Reduction,Organic pollutant,Nanoporous}, url = {https://www.ijnc.ir/article_37121.html}, eprint = {https://www.ijnc.ir/article_37121_75580c129f9b363aff3c528f71cc9d1c.pdf} } @article { author = {Uroomiye, S. Sepehr and Hajizadeh, Neda and Aazh, Helen}, title = {The Effect of Boron Nitride Nanocage on the Thermodynamic and Energetic Properties of TATB}, journal = {International Journal of New Chemistry}, volume = {7}, number = {3}, pages = {184-194}, year = {2020}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2020.38406}, abstract = {In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific heat capacity values (CV) revealed the heat sensitivity of TATB has improved sharply after its interaction with BN nanocage. Some structural features like bandgap, chemical hardness, chemical potential, electrophilicity and maximum transferred charge capacity were also computed and the results indicated that the reactivity, conductance and electrophilicity of TATB enhances substantially after its reaction with B12N12. All of the computation were done by density functional theory in the B3LYP/6-31G(d) level of theory.  }, keywords = {TATB,Boron nitride cage,density functional theory,Thermodynamic parameters}, url = {https://www.ijnc.ir/article_38406.html}, eprint = {https://www.ijnc.ir/article_38406_a3cf542824bae7a31679e96a16bfc908.pdf} } @article { author = {Mousavi, Seyed Esmaeil and Bozorgian, Alireza}, title = {Investigation the Kinetics of CO2 Hydrate Formation in the Water System + CTAB + TBAF + ZnO}, journal = {International Journal of New Chemistry}, volume = {7}, number = {3}, pages = {195-219}, year = {2020}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2020.121743.1096}, abstract = {In this study, the kinetics of gas hydrate formation in the presence of tetra-n-butyl ammonium fluoride (TBAF) and cetyl trimethyl ammonium bromide surface active ingredient (CTAB) with zinc nano oxide (ZnO) are investigated and the most important kinetic parameters of hydrate formation such as their induction time and storage capacity were measured. The kinetic experiments were carried out in a constant volume temperature method in a high pressure reactor. The storage capacity of carbon dioxide hydrate in water in the presence of ZnO and surfactants at different temperatures, pressures and concentrations of TBAF and CTAB additives was calculated and measured using time induction measurements. The results show that with increasing pressure and decreasing temperature, the storage capacity of CO2 in hydrate increases. Finally, statistical analysis of the parameters affecting the induction time of hydrate formation showed that zinc oxide can reduce the induction time of hydrate formation compared to other additives.}, keywords = {Butyl Ammonium Fluoride,zinc nano oxide,Storage,Hydrate}, url = {https://www.ijnc.ir/article_38621.html}, eprint = {https://www.ijnc.ir/article_38621_86111a8bd269cb81004da9ea6b31802d.pdf} } @article { author = {Elbagerma, Mohamed and Hamoda, wafa and Ben-Hmida, Ezaldin and Edwards, Howell}, title = {Comparative Study of the Physical Properties of Some Brands of Portland Cement Available in the Libyan Market}, journal = {International Journal of New Chemistry}, volume = {7}, number = {3}, pages = {220-231}, year = {2020}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2020.124118.1107}, abstract = {The quality of cement is one of the important factors which materially contribute to the strength and durability of structural concrete. Different brands of Portland cement are used in Libya by local contractors for various construction work. However, no comparative study has been made undertaken hitherto to investigate the mechanical and physical properties of the various brands of cement. This study investigates the fineness, soundness, setting time and compressive strength of Libyan cement manufactured by the national Libda, Al-Koms, Al-mergeb and Al- borg plants and also some imported cements sold in the Libyan market. All brands of cement tested have normal and acceptable consistencies. The soundness values for all the brands tested fall below the maximum allowable value of 10 mm. Fineness values for all the brands tested fall within the standard specification limit (2500 cm2 /g <). Based on the results of compressive strengths alone , all the cements could be acceptable for normal construction work.}, keywords = {Portland cement,Libya,physical properties,fineness,soundness}, url = {https://www.ijnc.ir/article_39023.html}, eprint = {https://www.ijnc.ir/article_39023_12ac090c2d4f258c73df385e48072c2d.pdf} } @article { author = {Ghaffari, Abolfazl and Behzad, Mahdi}, title = {Kanemite: an easily prepared and highly efficient catalyst for biodiesel production optimized by response surface methodology}, journal = {International Journal of New Chemistry}, volume = {7}, number = {3}, pages = {232-246}, year = {2020}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2020.117036.1067}, abstract = {Kanemite was readily prepared and used as solid base catalyst for transesterification of sunflower oil to fatty acid methyl ester (FAME). The catalyst was characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), N2 adsorption-desorption and field emission scanning electron microscopy (FESEM) techniques. Central Composite Design (CCD) coupled with Response Surface Methodology (RSM) was utilized to study the effects of the system variables such as catalyst amount, methanol to oil molar ratio, reaction time and specifically, the effect of interaction between process variables on the conversion of oil to biodiesel. Under the optimum reaction conditions (5 wt.% catalyst loading, methanol to oil molar ratio 22:1 and reaction time 240 min), the highest predicted and experimental fatty acid methyl ester conversions were 95.97% and 94.17% ,respectively. Besides, the reusability of the prepared catalyst was checked for five cycles under the optimal reaction conditions. No significant loss of the product yield was observed.}, keywords = {Biodiesel,Kanemite,Transesterification,Solid base catalyst,Response surface methodology}, url = {https://www.ijnc.ir/article_39189.html}, eprint = {https://www.ijnc.ir/article_39189_9e274e2b18cce4b4df91fb8d7e2ea1bb.pdf} } @article { author = {Chakma, Kamal Bikash and Kumer, Ajoy and Chakma, Unesco and Howlader, Debashis and Islam, Md. Tawhidul}, title = {A Theoretical Investigation for Electronics Structure of Mg(Bio2)2 Semiconductor Using First Principle Approach}, journal = {International Journal of New Chemistry}, volume = {7}, number = {3}, pages = {247-255}, year = {2020}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2020.118533.1074}, abstract = {The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconductor. The density of states and partial density of states were simulated for evaluating the nature of 5s, 4d for Mg, 6s, 4f, 5d, 6p for Bi and 2s, 2p for O atom for Mg(BiO2)2 to explain the transition of the electron due to hybridization. From the PDOS, it was illustrated that the d orbital of Bi atom responses for conducting the electronic holes.}, keywords = {Electronic band structures,TDOS,PDOS,GGA and Mg(BiO2)2}, url = {https://www.ijnc.ir/article_39210.html}, eprint = {https://www.ijnc.ir/article_39210_c86edca31d7b8f10f5af5198a7b088e9.pdf} }