Sharif Digital Repository

The mechanism and kinetic aspects of the retro-ene reaction of the Allyl n-propyl sulfide and its deuterated derivative were studied using four different types of density functional theory methods with eight different levels of the basis sets. The activation energies were determined at 550.65 K. As a consequence of our calculations, a transition state is concluded that consists of a polar six-center cyclic structure. We found that the combination B3PW91/6-311++G** produces activation energy values closer to the experimental ones, but the simpler combination B3LYP/6-31G* produces excellent values too in less time. Our calculations show that the activation parameters obtained from the B3... 

In this paper, we consider a low-complexity iterative receiver for decoding multi-user information data for the bandwidth efficient convolutionally coded UWB-TH-CDMA system, in a multipath channel. The proposed receiver structure consists of a bank of soft interference cancellers (SIC), followed by a block of MMSE filters. The outputs of these filters, are feeded to a bank of likelihood calculators (LC), each followed by a soft-input soft-output (SISO) convolutional decoder. Information is fed back from SISO decoders to SICs for interference cancellation. This receiver requires the knowledge of the attenuation and delay of the strongest path of each active user. We evaluate the performance... 

In this paper it is shown that the entropy of the black hole horizon in Achúcarro-Ortiz spacetime, which is the most general two-dimensional black hole derived from the three-dimensional rotating Banados-Teitelboim- Zanelli black hole, can be described by the Cardy-Verlinde formula. The latter is supposed to be an entropy formula of conformai field theory in any dimension. © 2003 The American Physical Society  

In this paper, we consider a low-complexity iterative receiver lor decoding multi-user information data in a bandwith efficient convolutionally coded TH-UWB-CDMA system introduced in [1]. The proposed receiver structure consists of a bank of soft interference canceller likelihood calculators (SICLC). each followed by a soft-input soft-output (SISO) convolutional decoder, Information is fed back from SISO decoders to SICLCs for interference cancellation. Each SICLC then provides soft information about coded symbols in the form of log-likelihood ratio (LLR), which is used by the corresponding SISO decoder as a priori information about coded symbols. We evaluate the performance of the proposed... 

Direct-drive permanent magnet synchronous generators enjoy numerous advantages including improved reliability, low maintenance, long life, and developed performance characteristics. In recent years, many researchers have worked on these generators to enhance their performance, especially for the wind turbine application. The focus of this paper is on the development of a step-by-step method for the design of a permanent magnet synchronous generator. Then, the winding function method is used to model the generator and calculate its output characteristics analytically. The analytical results of the designed generator are validated using Finite Element Analysis (FEA) and it is demonstrated that... 

In this paper, evaluation of the kinetic parameters (effective delayed neutron fraction and prompt neutron lifetime) in PWRs, using static cell and core calculation codes, is reported. A new software has been developed to link the WIMS, BORGES and CITATION codes in Visual C# computer programming language. Using the WIMS cell calculation code, multigroup microscopic cross-sections and number densities of different materials can be generated in a binary file. By the use of BORGES code, these binary-form cross-sections and number densities are converted to a format readable by the CITATION core calculation code, by which the kinetic parameters can be finally obtained. This software is used for... 

The equilibrium crystal structure and electronic structure of BaFe2-x Cox As2 (x = 0,1, 2) superconductor have been investigated by using the pseudopotential Quantum Espresso code based on the ab initio density functional theory in the generalized gradient approximation. The equilibrium crystal structure for x = 1.0 has been determined by considering five different Fe/Co configurations. This study shows that the spin calculation is essential to obtain the experimental values at x = 0.0. The total and partial density of states, band structure, and Fermi surfaces of the three compounds has been calculated. Density of states calculation indicates the important... 

In this paper, the development of a neutron noise simulator for hexagonal-structured reactor cores using both the forward and the adjoint methods is reported. The spatial discretisation of both 2-D 2-group static and dynamic equations is based on a developed box-scheme finite difference method for hexagonal mesh boxes. Using the power iteration method for the static calculations, the 2-group neutron flux and its adjoint with the corresponding eigenvalues are obtained by the developed static simulator. The results are then benchmarked against the well-known CITATION computer code. The dynamic calculations are performed in the frequency domain which leads to discarding of the time... 

We used first principles calculations based on density functional theory with generalized gradient approximation to investigate and compare the structural, electronic and optical properties of two photoanode materials, ZnV2O6 and Zn2V2O7, for use in photocatalytic water splitting. After geometry optimization, the calculated structural parameters evince a satisfactory agreement with the reported experimental results indicating that the used method and conditions are suitable. The electronic structures demonstrate that both photocatalysts possess favorable band gaps (2.31 and 2.52 eV) and appropriate band edge positions for oxygen evolution reaction under solar radiation. The relatively light... 

Very recently, two-dimensional (2D) iodinene, a novel layered and buckled structure has been successfully fabricated (Qian et al 2020 Adv. Mater. 32 2004835). Motivated by this latest experimental accomplishment, for the first time we conduct density functional theory, first-principles calculations to explore the structural, electronic, and optical properties of monolayer, few-layer and bulk iodinene. Unlike the majority of monoelemental 2D lattices, iodinene is predicted to be an intrinsic semiconductor. On the basis of calculations using the generalized gradient approximation of Perdew-Burke-Ernzerhof for the exchange-correlation functional and the Heyd-Scuseria-Ernzerhof (HSE06)... 

This work suggests a green method for synthesizing Au nanoparticles (AuNPs) using the aqueous extract of Salix aegyptiaca extract. The mechanism of green synthesized AuNPs was examined by molecular electrostatic potential (MEP) calculations. AuNPs were characterized with different techniques such as Ultraviolet–visible spectroscopy (UV–vis), Fourier-transform infrared spectroscopy (FT-IR) spectroscopy, X-ray diffraction (XRD), and Transmission electron microscopy (TEM). Electrochemical investigation of modified glassy carbon electrode using AuNPs (AuNPs/GCE) shows that the electronic transmission rate between the modified electrode and [Fe (CN)6]3−/4− increased. Process of oxidation, energy... 

Fuel management in PWR nuclear reactors is comprised of a collection of principles and practices required for the planning, scheduling, refueling, and safe operation of nuclear power plants to minimize the total plant and system energy costs to the extent possible. Despite remarkable advancements in optimization procedures, inherent complexities in nuclear reactor structure and strong inter-dependency among the fundamental parameters of the core make it necessary to evaluate the most efficient arrangement of the core. Several patterns have been presented so far to determine the best configuration of fuels in the reactor core by emphasis on minimizing the local power peaking factor (Pq). In...