International Journal of New Chemistry

83-90

Authors: Ehsan Darouneh; Mahmood Zargan

Abstract In this study the wastewater treatment of a gas refinery was investigated by using an aerobic trickle bed filter bioreactor. Using a methanothrophic bacterium was the only difference of this experiment from the common aerobic wastewater treatment processes. In addition to reach the standards of wastewater treatments the other goal of using this special bacterium was the production of a bacterial biomass which can be used as a biofertilizer. The optimization of major effective parameters such as inoculum size, ammonium sulfate, sodium hydrogen phosphate and methanol concentration and hydraulic and retention time was carried out by using the simple experiment design method of one variable at the time in a trickle bed bioreactor. The results of this study showed that the maximum biofertilizer production of 0.45 g/lit was obtainable in the optimum conditions including inoculum size of 0.27g/lit, ammonium sulfate concentrations of 0.25g/lit, sodium hydrogen phosphate concentration of 0.1g/lit, methanol concentration of 0.1g/lit, hydraulic time of 1.6 minutes and retention time of 24 hours.

103-112

Authors: Maryam Negar Saberiyan Sani; Mohammad Hussein Sayadi Anari

Nanotechnology could be a very important field of recent research dealing with medical, industrial, environment. Silver nanoparticles are the topics of researchers because of their distinctive properties (size, shape depending optical, antimicrobial, and electrical properties). The synthesis of safe nanoparticles by biological organisms is recommended due to the environmental friendliness and low costs compared to physical and chemical methods. Recently, researchers tend to use a biological synthesis of nanoparticles by biological methods such as plants. This research aimed to study on the rainfall level on the biosynthesis of silver nanoparticles by Lamiaceae family plants in different regions of Iran. T-test student was used to examining the relationship between the size of nanoparticles and rainfall, using spss version 22 software. The study shows phenol concentration in low rainfall areas is more than high rainfall area, which is the main factor for the synthesis of nanoparticles. The result of the study demonstrated that the highest size of synthesized nanoparticle is 50 nm and the lowest size 10 nm, which are related to high rainfall and low rainfall regions respectively. The results showed the relationship between synthetic nanoparticles sizes and rainfall are significant p-value

124-139

Authors: Asadollah Beiraghi; Mina Roshdi

In the present study a cloud-point extraction process using non-ionic surfactant Triton X-114 for selective extraction of gallium from aqueous solutions was developed. The method is based on the complex formation of Ga (III) with N, N′ -bis (salycilidene)-1, 2-phenylenediamine (salophen) as a chelating agent in buffer media of pH 5. After phase separation and dilution of the surfactant-rich phase with 0.2 mL of a (80-20) propanol-water mixture containing 0.02 mL HNO3, the enriched analyte was determined by inductively coupled plasma-atomic emission spectrometry (ICP-AES). The variables affecting the complexation and extraction steps were optimized. Under the optimum conditions (i.e. 7.5×10-5 mol L-1 salophen, 0.5% (v/v) Triton X-114, 45ºC equilibrium temperature, incubation time 15 min) the calibration graph was linear in the range of 20–120 ng mL-1 with detection limit of 1.5 ng mL-1. The precision (R.S.D. %) for five replicate determinations at 60 ng mL-1 of Ga (III) was better than 4%. In this manner, the preconcentration factor was 22.2. Under the presence of foreign ions, no significant interference was observed. Finally, the proposed method was utilized successfully for the determination of gallium in water and rice samples.

40-47

Authors: Neda Hajizadeh

In this article, synthesis of the explosive 2, 6 (diamino) 3, 5 dinitro pyridine (ANPY) of the direct nitration reaction of 2, 6 diamino pyridine in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the thermodynamic parameters performed on all of them. The amount of ∆H, ∆S and ∆G of this reaction at different temperatures in form of sum of parameters discrepancy in the products than reactants is obtained and finally, the best temperature for the synthesis of explosive according to the obtained thermodynamic parameters were evaluated.

56-64

Authors: Masoumeh Jafari

In this article, synthesis of the synthesis of Imine: phenyl-N-((R)-2-((piperidine-1-yl) methyl)cyclohexylidene)methanamine from the reaction of (R)-2-((piperidin-1-yl) methyl) cyclohexanone with benzylamine in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the thermodynamic parameters performed on all of them. The amount of ∆H, ∆S and ∆G of this reaction at different temperatures in form of sum of parameters discrepancy in the products than reactants is obtained. And finally, the best temperature for the synthesis of explosive according to the obtained thermodynamic parameters were evaluated.

76-82

Authors: Nabi Salehpour

In this research of cis, trans and vinyl monomeric derivatives of 1,4-butadiene were studied using C20 in different temperatures by Functional density theory (DFT). To this purpose, the materials were firstly optimized geometrically, then the calculations of the thermodynamic parameters were performed on all of them. In the following, changes in parameters of energy such as specific heat capacity, enthalpy, entropy and Gibbs free energy, which were calculated per molecular weight, molecular volume to and surface, which were measured in this probe, were evaluated with respect to each other.

1-10

Authors: Mohammad Reza Jalali Sarvestani; Roya Ahmadi

In this study, the complexation of 2,3-dihydro-1H-phenothiazine-4(5aH)-one with 14 various cations were investigated by density functional theory. At the outset, the structures of the ligand, different cations and their derived complexes were optimized geometrically. Then, IR calculations were performed on them in order to acquire the formation enthalpy and Gibbs free energy values. The obtained results substantiate that 2,3-dihydro-1H-phenothiazine-4(5aH)-one forms the strongest and the most stable complex with Cr3+ cation. In addition, this ligand demonstrates an eminent selectivity toward chromium (III) ions. In this regard, it can be used as an electroactive sensing material in developing a Cr3+ selective potentiometric electrode. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d).

18-25

Authors: Mohammad Reza Jalali Sarvestani; Tahereh Boroushaki; Mehdi Ezzati

In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (TEX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the material on both sides were geometrically optimized reaction, then the calculation of the thermodynamic parameters was performed on all of them. The values ​​of ΔH, ΔG, ΔS the reaction at different temperatures for different products together, these parameters in the raw material is obtained. And finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated.

33-39

Authors: Mandana Pirahan Foroush; Laleh Alah Karam

In recent years, many studies have been done on structure of fullerene derivatives as medicine nano-carrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the gas phase were performed on structural of methyl dopa (MD) and fulleromethyle dopa (FMD) with different halogen substitutions. In the other hand some different properties such as HOMO and LUMO levels, Chemical hardness, Energy gap, Conductivity, ΔNmax and Dipole moment value were studied. Also the activity of chemical sites such as acid and base site and the hydrogens of benzene ring were investigated. The result showed that the value of energy gap and chemical hardness decreased by linking structure of methyl dopa to fullerene (C60) and the value of Chemical potential, ΔNmax and Dipole moment were increased in fullerene methyl dopa (FMD). However, after binding of methyldopa to fullerene, acidic sites, it is more acidic than before link. And the activities of the alkali site are reduced. These structures showed that change in substitution (X=F, Cl, Br and H) changed values of these parameters. These changes show dependency of the results on power of electro negativity and atomic radius of substitution X. Finally, the data were compared and discussed.

101-110

Authors: Mohammad Reza Jalali Sarvestani; Roya Ahmadi

In this research, the complexation of a new recently synthesized phenothiazine with 10 different metals was evaluated by Density functional theory. At the first step, the structures of 6,15-diazabenzo[a][1,4]benzothiazino[3,2-c]phenothiazine, cations and their complexes with the mentioned material were optimized geometrically. Then, IR calculations were performed on them to obtain the values of formation enthalpy and Gibbs free energy. The acquired results indicate that Cu2+ forms the most stable and strongest complex with 6,15-diazabenzo[a][1,4]benzothiazino[3,2- c]phenothiazine. Hence, this substance can be utilized as an outstanding ionophore or a potential ligand in the determination of copper by ion selective electrodes and different extraction methods respectively. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d).

118-124

Authors: Leila Asgar

In this project, the pure adsorption of mixtures of hydrogen and carbon monoxide on nanotubes (7 and 7) of boronitrile nanotubes was studied by Montecarlo method. The potential for the interactions of gases with each other and with a nanotube according to the Lennard-Jones equation and its parameters are calculated according to Lawrence-Bartwell rules for interaction between gas, gas and gas-nanotubes. Simulation of adsorption of gases at different temperatures and pressures and the results of gas adsorption density are calculated and compared in each case. The results show that the adsorption of gases is directly related to the increase of pressure and with the increase of temperature, the relation is opposite. Comparison of the results shows that absorption is higher in pure state.

135-143

Authors: Zahra Pakdel

In this study, quantum computation was performed by density functional theory (DFT) on carbon monoxide placement in the Mn (CO) 5CH2F complex. First, all geometric optimization structures and then CO depositional mechanisms were evaluated in different states. it placed. The pathway for the placement reaction was through the migration of the alkyl group. The initial complex will have four different paths to reach the product. The computational results indicate that a route is preferable to other paths, which is attributed to spatial and electron effects.

61-71

Authors: Azita Salimian; Speideh Ketabi; Jamshid Najafpour

In this study, doped vanadium oxide nanotubes were evaluated using different software to study the absorption of hydrogen gas. Vanadium oxide nanotubes are one of the options for absorption and storage hydrogen gas. In this research study for the first time, the Monte Carlo simulation was used to investigate the hydrogen gas absorption behavior in molybdenum-tungsten, molybdenum-zirconium and zirconium-tungsten doped vanadium oxide nanotub. At 300 K and at different pressures, the amount of hydrogen gas absorption inside and outside the doped nanotubes has been investigated. The results show the maximum adsorption capacity in 50MPa. Also, by comparing the obtained data and absorption isotherms, was determined absorption of hydrogen gas in vanadium oxide nanotube doped with zirconium molybdenum was better than the other two nanotubes.

78-85

Authors: Sara Smith

In this research, RDX energy derivatives with different carbon nanoparticles under different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.

93-100

Authors: Mohamed A. K. Yousef

In this study, the thermodynamic properties of polyvinyl chloride monomer derivatives, PVC with nanoparticles of fullerene, nanotubes and nano cones at room temperature, were studied by DFT method. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.