Sharif Digital Repository

In this paper, we consider a zero error coordination problem wherein the nodes of a network exchange messages to be able to perfectly coordinate their actions with the individual observations of each other. While previous works on coordination commonly assume an asymptotically vanishing error, we assume exact, zero error coordination. Furthermore, unlike previous works that employ the empirical or strong notions of coordination, we define and use a notion of set coordination. This notion of coordination bears similarities with the empirical notion of coordination. We observe that set coordination, in its special case of two nodes with a one-way communication link is equivalent with the Hide... 

Kinetic modeling is an important issue, whose objective is the accurate determination of the rates of various reactions taking place in a reacting system. This issue is a pivotal element for the process design and development particularly for novel processes which are based on reactions taking place between various types of species. In this paper, the Genetic Algorithms have been used to develop a systematic computational framework for kinetic modeling of various reacting systems. This framework can be used to find the optimum values of various parameters that exist in the kinetic model of a reacting system. The Fischer-Tropsch (FT) reactions have been used as the kinetic modeling bench... 

An important issue in the study of the nanostructures behaviors is the surface effects, which increases with the increase of the surface-to-volume ratio. Continuum theories are capable of modeling structures at micro and larger scales with enough precision and low computational costs. However, these theories are unable to predict the mechanical properties of nanostructures accurately. On the other hand, due to their high precision, atomistic modeling techniques are extensively employed for the study of systems at nanoscale; however, computational costs of these techniques are relatively high. In this research, we aim to study the vibrational behavior of nanobeams made of three FCC metals;... 

An innovative 1D finite element (FE) approach is developed to analyze the 3D static, transient, and dynamic problems in the coupled and uncoupled thermoelasticity for the nonhomogeneous anisotropic materials. The Galerkin method is directly applied to the governing equations to obtain a weak formulation of the thermoelasticity problems with arbitrary loads and boundary conditions. To surmount the restrictions of the classical beam theories, a 1D FE procedure is proposed in the context of the Carrera Unified Formulation (CUF). Since coupled thermoelastic analyses are computationally demanding, the proposed 1D FE approach can be used as a powerful means to simulate the generalized coupled... 

A series of thiophene-based donor-acceptor-donor (D-A-D) oligomer substituted metalloporphyrins (MPors) with different 3d central metal-ions (M = Co, Ni, Cu, and Zn) were systematically investigated to screen efficient hybrid photocatalysts for CO2 reduction based on density functional theory (DFT) and time-dependent DFT simulations. Compared with base MPors, the newly designed hybrid photocatalysts have a lower bandgap energy, stronger and broader absorption spectra, and enhanced intermolecular charge transfer, exciton lifetime, and light-harvesting efficiency. Then, the introduction of D-A-D electron donor (ED) groups into the meso-positions of MPors is a promising method for the... 

Temporal and spatial analysis of dynamics of hybrid transversely excited atmospheric pressure (TEA)-CO2 lasers is studied using two different models with four and eight energy levels. These models are used for simulation of the laser and computing the output energy. Effects of several parameters such as input energies and gas mixture concentrations (especially presence of CO molecules) are also studied. © 2007 Elsevier Ltd. All rights reserved  

The free radical activity of lespedezacoumestan was investigated toward hydroxyl (˙OH) radical in polar and nonpolar media using density functional theory. Four reaction mechanisms including radical adduct formation, hydrogen atom transfer, sequential single electron-proton transfer (SET-PT), and sequential proton loss electron transfer were considered. The rate constants and branching ratio for all possible sites of reaction were calculated and reported for the first time. According to the obtained results, lespedezacoumestan reacts faster with ˙OH radical in aqueous solution than in nonpolar media. Also, lespedezacoumestan is an excellent ˙OH radical scavenger regardless of the environment... 

Predictions of the gas temperature and pressure profiles are vital to the design and operation of gas transmission lines. Available analytical methods for the calculation of these profiles are evaluated and a numerical framework for the rigorous calculation has been developed. The predictions from both the analytical and numerical procedure have been compared to field data from the Iranian Gas Trunk-lines (IGAT). These comparisons showed that all the available methods were tuned using data obtained from small to medium diameter pipes extrapolated poorly to large diameter pipelines. In order to improve the predictions for large diameter pipelines, the effect of model parameters such as soil... 

We study the quantum plasmonic features of gold and silver nanoparticles using TD-DFT+TB, a new density functional theory approach to the calculation of excited states, which combines a full DFT ground state with tight-binding approximations in the linear response calculation. In this framework, the optical properties of closed-shell Ag, Au and bimetallic Ag-Au nanoparticles with tetrahedral symmetry (with 20, 56, 120, and 165 atoms) and icosahedral structure (with 13, 55, and 147 atoms) were obtained and compared to full linear response time-dependent density functional theory (TD-DFT) as a reference and also to time-dependent density functional based tight binding (TD-DFTB) as a low-cost... 

A novel super-resolution volumetric photoacoustic microscopy, based on the theory of structured-illumination, is proposed in this paper. The structured-illumination will be introduced in order to surpass the diffraction limit in a photoacoustic microscopy (PAM) structure. Through optical excitation of the targeted object with a sinusoidal spatial fringe pattern, the object's frequency spectrum is forced to shift in the spatial frequency domain. The shifting in the desired direction leads to the passage of the high-frequency contents of the object through the passband of the acoustic diffraction frequency response. Finally, combining the low-frequency image with the high-frequency parts in... 

The extent of the self-association of water in supercritical CO2 has been investigated in a wide range of density and temperature by the test particle insertion technique. The results show that the association constant for water decreases with temperature and weakly depends on CO2 density. This weak density dependence provides evidence for the lack of a strong specific CO2-water interaction. Comparing calculated association constants with its gas-phase values shows that the association constant is at most ca. 38% lower than its gas-phase value in the high density-low temperature region. Inspection of the simulated radial distribution functions revealed that forming modest water-CO2 complexes... 

Herein, we report the synthesis, characterization and combined structural and full computational analysis of noncovalent interactions in a new hydrazine ligand and its two chlorido- and endo-nitrito-rhenium(I) tricarbonyl complexes. The analysis of crystal structures has been accompanied by comprehensive computational studies of the noncovalent interactions utilizing the quantum theory of atoms in molecules (QTAIM), natural bond orbitals (NBO), independent gradient model (IGM), and electron localization function (ELF) to shed light on the nature of the interactions. On the other hand, comprehensive energy decomposition analysis (EDA) by extended transition state coupled with natural orbitals... 

Continuous shrinking of transistor size to provide high computation capability along with low power consumption has been accompanied by reliability degradations due to e.g., aging phenomenon. In this regard, with huge number of configuration bits, Field-Programmable Gate Arrays (FPGAs) are more susceptible to aging since aging not only degrades the performance, it may additionally result in corrupting the configuration cells and thus causing permanent circuit malfunctioning. While several works have investigated the aging effects in Look-Up Tables (LUTs), the routing fabric of these devices is seldom studied - even though it contributes to the majority of FPGAs' resources and configuration... 

Parametric resonance is a phenomenon caused by time-varying changes in the parameters of a system which may result in undesirable motion responses and instability. Floating bodies like ships and spar-buoys are prone to Mathieu instability mainly due to the instantaneous change of the metacentric height. With the fast-growing developments in Ocean Renewable Energy systems, spar-buoys are commonly used for wave energy convertors and floating wind turbines. Undesirable, unstable motions as a result of the parametric resonance can be problematic as it may cause inefficiency in operations and structural risk integrity. In this research, a new approach has been developed to investigate these... 

The spin structure in a magnetic dot is studied as a function of the exchange coupling strength and dot size within the semiclassical approximation on a discrete lattice. As the exchange coupling is decreased or the size is increased, the ground state undergoes a phase change from a homogeneous single-domain ferromagnet (HSDF) to a spin vortex. The line separating these two phases has been calculated numerically for small system sizes. The dipolar interaction has been fully included in our calculations. Magnon frequencies in such a dot have also been calculated in both phases by the linearized equation of motion method. These results have also been reproduced from the Fourier transform of... 

Recently, isogeometric methodology has been successfully implemented in one-step inverse analysis of sheet metal stamping processes. However, these models are not capable of analyzing forming processes which require severe deformation and/or several forming stages. This paper presents a multi-step inverse isogeometric methodology to enhance the precision of one-step models in predictions of the initial blank, strain distributions, and drawability of the formed parts. This methodology deals with the minimization of potential energy, deformation theory of plasticity, and considering membrane elements. The presented methodology utilizes the NURBS basis functions to create the final, middle, and... 

This paper aims to revisit the effect of sloshing on the flutter characteristics of a partially liquid-filled cylinder. A computational fluid-structure interaction model within the framework of the finite element method is developed to capture fluid-structure interactions arising from the sloshing of the internal fluid and the flexibility of its containing structure exposed to an external supersonic airflow. The internal liquid sloshing is represented by a more sophisticated model, referred to as the liquid sloshing model, and the shell structure is modeled by Sanders' shell theory. The aerodynamic pressure loading is approximated by the first-order piston theory. The initial geometric...