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- 저자 : Keyumars Hassanzadeh (검색결과 3 건)
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Silicon carbide (SiC) nanotubes as potential sensors for organophosphate molecules
Keyumars Hassanzadeh,Keivan Akhtari,Bahareh Fakhraei,Ghazal Akhtari,Halaleh Hassanzadeh 한국물리학회 2017 Current Applied Physics Vol.17 No.5
The detection and clean-up of the organophosphate (OP) compounds have special importance for those who work in the field of health and governments due to the bad effects of these compounds on human health. In this paper, we have employed the PBE level of theory and ultrasoft pseudopotentials to investigate the ability of silicon carbide nanotubes (SiCNTs) as sensors for organophosphate detection. We found that the binding energy and charge transfer for adsorption of OP on (6,0) SiCNT represents the formation of a strong bond. However, the DE Gap demonstrates the significant changes (12%) in the electronic properties of (10,0) SiC nanotubes which could induce considerable alteration in the SiCNT electrical conductivity. According to the results, the OP can be adsorbed on SiCNT and these types of nanotubes can be promising candidates for detecting organophosphate compounds. The non-equilibrium Green function (NEGF) method shows good performance for the sensor sensitivity.
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Shahab Saedi,Sayed S. Madaeni,Keyumars Hassanzadeh,Ahmad Arabi Shamsabadi,Saeed Laki 한국공업화학회 2014 Journal of Industrial and Engineering Chemistry Vol.20 No.4
In the present study, asymmetric gas separation membranes of polyethersulfone (PES) and polyethersulfone/polyurethane (PU) were prepared with different blend compositions. The prepared membranes were investigated for the separation of carbon dioxide from methane. The effect of PU on the microstructure and d-spacing of the membranes was studied by X-ray diffraction analysis and the miscibility of PES and PU was investigated using Differential Scanning Calorimetry (DSC). The thermal properties of PES and PES/PU were compared using Thermal Gravimetric Analysis (TGA). The effect of PES/PU blend composition on the morphology and porosity of the membrane was investigated by Scanning Electron Microscopy (SEM) and porosity experiments. Density Functional Theory (DFT) calculations were used to investigate the relative affinity of CO2, CH4 and H2O for PES and PU. Moreover, the effect of PU on the casting solution viscosity, gas sorption and mechanical properties of the PES membrane was investigated. For comparing gas separation performance of PES and PES/PU membranes, pure and mixed gas experiments were carried out. The obtained results indicated that the presence of PU in the casting solution increases the d-spacing and fractional free volume, and decreases the membrane porosity; Tg and thermal resistance, membrane gas sorption as well as CO2 induced plasticization by decreasing Langmuir capacity, and also increases strength at yield and elongation at yield of PES membrane. The presence of PU decreases the CO2 permeance and enhances the CO2/CH4 selectivity and plasticization pressure of the PES membrane. Furthermore, the presence of the PU changes the membrane behavior against the feed pressure, feed temperature and feed composition in the mixed gas experiments.
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Zarei, Seyed Amir,Akhtari, Keivan,Hassanzadeh, Keyumars,Piltan, Mohammad,Saaidpour, Saadi,Abedi, Marjan Korean Chemical Society 2013 대한화학회지 Vol.57 No.3
The geometry structures of hexa-coordinated [NiLX]X complexes ($X=Cl^-,\;Br^-,\;I^-$) {L = 8,9,18,19-tetrahydro-7H,17H-dibenzo[f,o] [1,5,9,13]dioxadiaza cyclohexadecine-8,18-diol} are optimized by density functional theory (DFT) using B3LYP/LANL2DZ. The calculated geometric parameters are in good agreement with the corresponding experimental values. Calculation results about these complexes show that dipole moment decreases, and the energy levels of HOMOs descend from iodo-complex to chloro-complex. The energy levels of HOMOs descend gently from iodo-complex to chloro-complex, while the energy levels of LUMOs in the present complexes are almost similar; therefore the energy gapes between HOMOs and LUMOs increased from iodo-complex to chloro-complex.
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