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31.
32.
Mohammad T. Baei Ali Varasteh Moradi Parviz Torabi Masoumeh Moghimi 《Monatshefte für Chemie / Chemical Monthly》2012,18(3):37-41
Abstract
The behavior of H2O2 adsorbed inside a [4,4] armchair boron phosphide nanotube (BPNT) was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. We present the nature of the H2O2 interactions inside the nanotube. The interaction between the guest species (H2O2) and the nanotube and the dipole moments of the different geometries are discussed. The results show that the binding energies and the dipole moments of the nanotube depend on the orientation and location of the H2O2 inside the tube. Among the parallel orientation (AT) and perpendicular orientations (PTA and PTP), the PTA and PTP geometries of the H2O2 are unstable whereas the AT-state geometries show stabilization of the guest species inside the BPNT. For AT orientations, the value of the dihedral angle of the H2O2 trapped inside the BPNT in the most stable conformation displays a notable change with respect to free H2O2. Also, with change of tube type, more efficient binding could not be achieved, and only the orientation and location of the H2O2 inside the tube play an important role in determining the binding energy. The polarization of the BPNT in the presence of the guest species in the PT state is higher than that of the AT state. Adsorption of H2O2 in the AT state slightly reduces the energy gap of the pristine BPNTs and slightly increases their electrical conductance. 相似文献33.
Shahpoor Moradi 《理论物理通讯》2009,(7):30-32
For two particles with different spins, we derive the Bell's inequality. The inequality is investigated for two systems combining spin-1 and spin-1/; spin-1/2 and spin-3/2. We show that for these states Bell's inequality is violated. 相似文献
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Dariush Rostamifard Mehdi Fallahnezhad Salman Zaferanlouei Saeed Setayeshi Mohammad Hassan Moradi 《Heat and Mass Transfer》2011,47(4):439-448
A hybrid high order neural network (HHONN) and a feed forward neural network (FNN) are developed and applied to find an optimized
empirical correlation for prediction of dryout (DO) heat transfer. The values predicted by the HHONN and FNN models are compared
with each other and also with the previous values of empirical correlation. HONN successfully provides an efficient open-box
model of nonlinear input–output mapping which provides easier understanding of data mining. By removing the hidden layers,
HONN structures become simpler than FNNs and initialization of learning parameters (weights) will not be catastrophic. The
RMS results show that the HHONN model has superior fitting specification for prediction of DO heat transfer problem compared
to the other prediction methods. 相似文献
37.
Issa Yavari Ako Mokhtarporyani-Sanandaj Loghman Moradi Anvar Mirzaei 《Tetrahedron》2008,64(22):5221-5225
The 1:1 intermediate generated by the addition of alkyl(aryl) isocyanides to dimethyl acetylenedicarboxylate is trapped by benzoyl chloride to yield functionalized 2,5-dihydro-1H-pyrroles. The presence of electron-withdrawing groups at the para position of benzoyl chloride leads to tetrasubstituted furans. The structures of these products were confirmed by single-crystal X-ray diffraction studies. 相似文献
38.
The oxidative coupling reaction between hydroquinone or catechols and various sodium benzenesulfinates was investigated using the laccase from Trametes versicolor, in the presence of O2 in a phosphate buffer solution at room temperature to afford sulfonyl benzenediols in 75–95% yield. 相似文献
39.
采用初湿浸渍和溶胶凝胶法分别制备了Li/MgO催化剂和Li/MgO纳米催化剂. 比较两种Li/MgO催化剂对于甲烷氧化偶联反应的催化性能. 采用X射线衍射、BET吸附和透射电镜进行了表征.在973-1073 K和总压力为101 kPa下对催化剂进行了测试. 实验结果表明,Li/MgO纳米催化剂比普通催化剂对于甲烷氧化偶联反应表现为更高的甲烷转换率,较高选择性和较高的的主要产品(乙烷和乙烯)的产率. 相似文献
40.
Reza Shams Alam Masoud Kavosh TehraniMahmood Moradi Ehsaneh HosseinpourAli Sharbati 《Journal of magnetism and magnetic materials》2011,323(8):1040-1043
The effect of Mg2+, Co2+and Ti4+ substitution on microwave absorption has been studied for BaMg0.5Co0.5Ti1.0Fe10O19 ferrite-acrylic resin composite in frequency range from 13 to 20 GHz. X-ray diffraction (XRD), scanning electron microscopy (SEM), vector network analysis and vibrating sample magnetometry (VSM) were employed to analyze structure, electromagnetic and microwave absorption properties of prepared ferrite. The obtained results of reflectivity demonstrate that by varying matching thickness along with weight percentage of ferrite to acrylic resin, the bandwidth coupled with reflection loss values of prepared composites can be easily tuned. Based on microwave measurement on reflectivity, it is found that BaMg0.5Co0.5Ti1.0Fe10O19 is a good candidate for wideband electromagnetic compatibility and other practical applications at high frequency. 相似文献