Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Mohammad T. Baei,Saeedeh Hashemian,Parviz Torabi,Farzaneh Hosseini 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.4

The adsorption behavior of the sulphate (SO4 2−) on the external surface of (5,0), (8,0), and (10,0) zigzag AlNNTs was studied by using density functional calculations. Adsorption energies in the nanotubes are about −8.59, −8.04, −8.60 eV with a charge transfer of 0.59, 0.48, 0.56|e| from the sulphate ion to the nanotubes, respectively. The adsorption energies indicated that sulphate ion can be absorbed strongly on the nanotubes. Therefore, these nanotubes can be used for adsorption of sulphate ion from the environmental systems. It was found that diameter of the AlNNTs has slight role in the adsorption of sulphate ion. The electronic properties of the nanotubes showed notable changes upon the adsorption process.

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Baei, Mohammad T.,Hashemian, Saeedeh,Torabi, Parviz,Hosseini, Farzaneh Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.4

The adsorption behavior of the sulphate ($SO{_4}^{2-}$) on the external surface of (5,0), (8,0), and (10,0) zigzag AlNNTs was studied by using density functional calculations. Adsorption energies in the nanotubes are about -8.59, -8.04, -8.60 eV with a charge transfer of 0.59, 0.48, 0.56|e| from the sulphate ion to the nanotubes, respectively. The adsorption energies indicated that sulphate ion can be absorbed strongly on the nanotubes. Therefore, these nanotubes can be used for adsorption of sulphate ion from the environmental systems. It was found that diameter of the AlNNTs has slight role in the adsorption of sulphate ion. The electronic properties of the nanotubes showed notable changes upon the adsorption process.

A Porous Sodium Alginate-CaSiO3 Polymer Reinforced with Graphene Nanosheet: Fabrication and Optimality Analysis

Shahin Foroutan,Mohammad Hashemian,Mehdi Khosravi,Mazyar Ghadiri Nejad,Azadeh Asefnejad,Saeed Saber-Samandari,Amirsalar Khandan 한국섬유공학회 2021 Fibers and polymers Vol.22 No.2

Bone regeneration is a growing and relatively effective treatment in most bone disease treatments. Adverse effectsassociated with conventional transplantation techniques have led to advanced bone tissue engineering. The purpose of thisstudy is to produce a bone scaffold, made of sodium alginate (Na-Alg) based scaffold, with the addition of wollastonitegraphenenanosheet (WS-GS) with similar mechanical properties to normal bone. First, the Na-Alg-WS-GS nanocompositesare fabricated using freeze-drying technique in which GS is used as additives with different weight percentages (0, 1, 2 and3 wt%). The fabricated nanocomposite scaffolds are tested and analyzed by X-ray diffraction (XRD) and scanning electronmicroscopy (SEM) analyzes. The maximum tensile strength, lowest decrease in sample area and stress yield is tested usingmechanical testing. Then, the biological response in the biological environment, pH and weight changes after immersion insimulated body fluid (SBF) and phosphate buffered saline (PBS) is determined. The results show that the sample with 1 wt%GS has an appropriate capacity for reconstitution in the biological solution. The SEM shows an appropriate porosity of thescaffolds and a uniform distribution of GS in the polymeric matrix. The SEM images shows that as the amount of GSincreases, the swelling capacity of the nanocomposites rises, regarding the weak bonding of GS and polymeric matrix. Additional amount of GS leads to increase in the tensile strength with the sample containing 1 wt%, however increasing ofGS may decreases the mechanical performance of the structure. To gain the optimal combination of scaffold with the bestmechanical and biological properties, the Global Criterion Method (GCM) is utilized. The obtained results show that theprepared nanocomposites are suitable for further development in tissue engineering and can be suitable for the bonesubstitutes application with desirable mechanical performance.

Theoretical Study of Thiazole Adsorption on the (6,0) zigzag Single-Walled Boron Nitride Nanotube

Moradi, Ali Varasteh,Peyghan, Ali Ahmadi,Hashemian, Saeede,Baei, Mohammad T. Korean Chemical Society 2012 Bulletin of the Korean Chemical Society Vol.33 No.10

The interaction of thiazole drug with (6,0) zigzag single-walled boron nitride nanotube of finite length in gas and solvent phases was studied by means of density functional theory (DFT) calculations. In both phases, the binding energy is negative and presenting characterizes an exothermic process. Also, the binding energy in solvent phase is more than that the gas phase. Binding energy corresponding to adsorption of thiazole on the BNNT model in the gas and solvent phases was calculated to be -0.34 and -0.56 eV, and about 0.04 and 0.06 electrons is transferred from the thiazole to the nanotube in the phases. The significantly changes in binding energies and energy gap values by the thiazole adsorption, shows the high sensitivity of the electronic properties of BNNT towards the adsorption of the thiazole molecule. Frontier molecular orbital theory (FMO) and structural analyses show that the low energy level of LUMO, electron density, and length of the surrounding bonds of adsorbing atoms help to the thiazole adsorption on the nanotube. Decrease in global hardness, energy gap and ionization potential is due to the adsorption of the thiazole, and consequently, in the both phases, stability of the thiazole-attached (6,0) BNNT model is decreased and its reactivity increased. Presence of polar solvent increases the electron donor of the thiazole and the electrophilicity of the complex. This study may provide new insight to the development of functionalized boron nitride nanotubes as drug delivery systems for virtual applications.

Theoretical Study of Thiazole Adsorption on the (6,0) zigzag Single-Walled Boron Nitride Nanotube

Ali Varasteh Moradi,Ali Ahmadi Peyghan,Saeede Hashemian,Mohammad T. Baei 대한화학회 2012 Bulletin of the Korean Chemical Society Vol.33 No.10

The interaction of thiazole drug with (6,0) zigzag single-walled boron nitride nanotube of finite length in gas and solvent phases was studied by means of density functional theory (DFT) calculations. In both phases, the binding energy is negative and presenting characterizes an exothermic process. Also, the binding energy in solvent phase is more than that the gas phase. Binding energy corresponding to adsorption of thiazole on the BNNT model in the gas and solvent phases was calculated to be −0.34 and −0.56 eV, and about 0.04 and 0.06 electrons is transferred from the thiazole to the nanotube in the phases. The significantly changes in binding energies and energy gap values by the thiazole adsorption, shows the high sensitivity of the electronic properties of BNNT towards the adsorption of the thiazole molecule. Frontier molecular orbital theory (FMO) and structural analyses show that the low energy level of LUMO, electron density, and length of the surrounding bonds of adsorbing atoms help to the thiazole adsorption on the nanotube. Decrease in global hardness, energy gap and ionization potential is due to the adsorption of the thiazole, and consequently, in the both phases, stability of the thiazole-attached (6,0) BNNT model is decreased and its reactivity increased. Presence of polar solvent increases the electron donor of the thiazole and the electrophilicity of the complex. This study may provide new insight to the development of functionalized boron nitride nanotubes as drug delivery systems for virtual applications.

Experimental and Numerical Investigation of Resin Flow Within Different Shapes in the Process of Composite Construction by Using of the Resin Transfer Method

Kian Dadkhah Shokrollahi,Davood Toghraie,Mohammad Hashemian 한국섬유공학회 2020 Fibers and polymers Vol.21 No.3

The main objective of this paper is to analyze the injection cycle in manufacturing of rectangular, rhombus,triangular, trapezoidal parts by using of the resin transfer method. To this end, the resin flow of the injection cycle inrectangular, rhombus, triangular, trapezoidal molds is studied using both experimental method and numerical simulation. Injection cycle is modeled for two composite parts with glass resin epoxy fibers. The injection device is used forexperimental measurements. The available resin in the injection mold and its movement toward forward and permeability inrectangular, rhombus, triangular, trapezoidal molds are measured by using this system. Different tests were conducted forwoven glass fibers. Then, the finite volume method was used to model the flow of resin in four molds. Finally, the injectiontime for glass fiber was determined by experimental and numerical methods, and numerical simulation results were comparedwith experimental measurements. In this research, resin velocity graphs for woven glass fibers are plotted, which show adecrease in the velocity of the resin from the injection site. It was observed in a 90 o layout with a woven vertical glass fiberwith a porosity of 0.6607, the rate of resin advance compared to porosity is 0.623, and also porosity permeability graphs arepresented in a layout for glass fibers. The porosity in the glass fibers in the 9-layer mode was 0.6607, and in the 10-layermode, it was equal to 0.623.

Thermodynamic, economic, as well as risk and reliability analyses of a molten carbonate fuel cell-based combined cooling, heating, and power system

Mehregan Mahmood,Miri Seyyed Mahdi,Hashemian Seyed Majid,Balakheli Mohammad Mahdi,Amini Aras 한국화학공학회 2023 Korean Journal of Chemical Engineering Vol.40 No.6

A complete thermodynamic analysis of a novel combined cooling, heating, and power (CCHP) system based on molten carbonate fuel cell (MCFC) as the prime mover, single-effect water-lithium bromide absorption chiller, polymer fuel cell (PEMFC), as well as heat and hydrogen storage tanks, has been performed. Risk and reliability analyses were performed, which are two of the most significant achievements that have not been previously examined in similar studies. A thermodynamic analysis was performed on three scenarios, and one of them revealed an energy efficiency of 87.85% and exergy efficiency of 86.62% for the hybrid CCHP system. Also, the results indicated that increasing the fuel consumption factor decreases the M-factor (ratio of production power to the total power and heat production in the fuel cell) and output hydrogen from the MCFC. The results of system reliability and risk analyses indicate that the mean times to the first failure of the MCFC, PEMFC, and absorption chiller are 19459.57, 1404.04, and 86104.07 working hours under normal conditions, respectively. In one of the scenarios, the calculated amount of economic efficiency and payback period of investment by calculating the inflation rate are 6.3% and 3.1 years, respectively.