Sharif Digital Repository

The adsorption and dissociation of H2O2 on small PdxM3-x (M=Pt, Cu; x = 1-3) clusters is investigated using the B3PW91 hybrid density functional method. Natural bond orbitals are analysed to obtain partial charges on atoms, dipole moments, bond orders, and hybrid orbitals of the PdxM3-x-H2O2 systems. The calculated adsorption energies are in the range of -0.32 to -2.12 eV. Generally, H2O2 adsorbs on top positions through one of its oxygen atoms and only in a few cases reacts with the cluster through both oxygen and hydrogen sides. In the latter case the cluster sites which are negatively charged interact with the hydrogen atoms. Interestingly, on the triplet Pd2Pt cluster, H2O2 dissociates... 

Adsorption and dissociation of NO on RhxCu4-x(x = 0–4) nano clusters were investigated using density functional theory. Adsorption energy, total charge on NO, NO bond length, and NO vibrational frequency for various modes of NO adsorption were analyzed. Adsorption from the nitrogen end of NO on the Rh atom(s) of the clusters are more favored and adsorption energies are in the −1.02 eV to −2.59 eV range. NO binds stronger to Rh-Cu mixed clusters compared to pure Cu4 cluster, so N[sbnd]O bond is significantly weakened upon adsorption on the former. NO binding to more atoms of the clusters results in a corresponding decrease of the N[sbnd]O vibrational frequency. Dissociation of NO was also... 

In this study, electronic structure, stability, and tendency to exchange electron of neutral, anionic, and cationic RhxCu4-x (x = 0-4) small clusters were investigated by density functional theory calculations. For neutral small clusters, it was found that the most stable structures of Rh4, Rh3Cu and Rh2Cu2 have distorted tetrahedral shape while the most stable structures of RhCu3 and Cu4 have quasi-planer shape. Adding charges to the clusters, caused shapes of the most stable structures undergo variations. Stabilities of the neutral, anionic, and cationic clusters decrease linearly with increasing the copper content. In addition, calculated chemical harnesses indicated that the small... 

In this study, indigenous cyanogenic bacterial strains were isolated on nutrient, minimal salt, and soil extract media at various culture conditions from two distinct landfills of e-waste, Iran. Based on their cyanide formation profiles, five most potent isolates were selected for optimization and to this end, the influence of the most effective factors on cyanide production including pH, glycine concentration and temperature were assessed using one-factor at a time method (OFAT). Initial pH of 7, glycine concentration of 2 g/L and temperature of 30°C were obtained as optimal conditions for most of the isolates. Additionally, two bioleaching processes were applied for each bacteria to detect... 

Rice bran is one of the most important co-products in the rice milling. In this research, antioxidant activity of two Iranian rice bran varieties, Fajr and Tarem, extracted by three different solvents (methanol, ethanol and ethyl acetate) was evaluated. The order of antioxidant activity was evaluated by measurement of total phenolic content, antioxidant activity in linoleic acid system, reducing power and scavenging capacity by DPPH radical. The methanolic extract of Fajr rice bran showed a total phenolic content of 3.31 mg Gallic acid/gr rice bran and a DPPH free radical-scavenging activity of 93.91%, achieved at 50 mg/ml concentration, and a percent inhibition of linoleic acid peroxidation... 

In this study, the aim is to investigate the application of pulsating heat pipes (PHPs) as a heat transfer tool in a solar water heater (SWH). For this purpose, an extra-long pulsating heat pipe (ELPHP) is designed, constructed and installed in a thermosyphon solar water heater. In this work the ELPHPs are made of copper tubes of internal diameter 2.0. mm. The number of meandering turns is 6 and the working fluid employed is distilled water. The lengths of condenser and evaporator sections are 0.8 and 0.96. m, respectively. The length of adiabatic section varies between 0.7 and 1.8. m. Inclination of the ELPHPs varies between 15° and 90° but is 45° for evaporator section. Four different... 

In this paper, the Extended Kalman filtering (EKF) approach has been used to infer gene regulatory networks using time-series gene expression data. Gene expression values are considered stochastic processes and the gene regulatory network, a dynamical nonlinear stochastic model. Using these values and a modified Kalman filtering approach, the model's parameters and consequently the interactions amongst genes are predicted. In this paper, each gene-gene interaction is modeled using a linear term, a nonlinear one, and a constant term. The linear and nonlinear term coefficients are included in the state vector together with the gene expressions' true values. Through the extended Kalman...