Sharif Digital Repository

Solvatochromic UV-vis shifts of three probes 4-nitroaniline, 4-nitroanisol, and Reichardt's dye in binary mixtures of polyethylene glycol p-(1,1,3,3-tetramethylbutyl)-phenyl ether (Triton X-100 or TX-100) with methanol, ethanol, 1-propanol, and water have been investigated at 298 K. Structural and intermolecular interactions of solvatochromic probes were determined in these systems. Solvatochromic parameters, including normalized polarity (ETN), dipolarity-polarizability (π∗), hydrogen-bond donor (α), and hydrogen-bond acceptor (β) abilities, were measured at a wide range of mole fraction (0 ≤ X ≤ 1) with 0.1 increment. Interestingly, a similar behavior of ETN and α is observed in... 

Wireless sensor networks (WSNs) usually consist of many tiny sensor nodes and a Sink. Problems like nodes' misbehavior due to malicious, compromised or selfishness intentions, and WSNs' security vulnerabilities against different attacks due to free and unprotected communications, untrusted and broadcasted transmissions, hostile environments and limited resources, degrade the security and overall performance of WSNs. In another direction, most of the traditional security mechanisms are unsuitable for WSNs. One significant security solution against these problems is Trust Management System (TMS); TMS enhances the security by detecting the nodes' abnormal behaviors; it improves the cooperation... 

In this study main reactive power calculation methods are evaluated and compared. Furthermore, a novel simple method that can be used for calculation of reactive power in electric arc furnace (EAF) plants is proposed. The focus here is on their application in the control system of static VAr compensators (SVCs). SVC can compensate only the fundamental harmonic component. So the reactive power signal used in the control system should be sensitive only to the main harmonic component. In addition, the reactive power calculation should be fast enough that SVC can follow the quick changes of the load to mitigate the flicker efficiently. To compare various reactive power calculation methods and to... 

The present work aims to provide an accurate description of the tensile behavior of the planar as well as low-buckled stanene and to capture their ideal strength in armchair (AC)- and zigzag (ZZ)-directions. For an accurate description of anisotropic response of such hyperelastic materials as stanene, consideration of a highly nonlinear constitutive model in which up to the fourth power of strains is incorporated is inevitable. By utilizing first principles calculations based on density functional theory (DFT), the second, third, fourth, and fifth order elastic moduli tensors corresponding to both planar and low-buckled states are obtained. Moreover, the morphology of the free-standing... 

Molecular dynamics simulations were employed to both estimate the solubility of nonelectrolyte solids, such as acetanilide, acetaminophen, phenacetin, methylparaben, and lidocaine, in supercritical carbon dioxide and understand the underlying molecular-level driving forces. The solubility calculations involve the estimation of the solute's limiting activity coefficient, which may be computed using conventional staged free-energy calculations. For the case of lidocaine, wherein the infinite dilution approximation is not appropriate, we demonstrate how the activity coefficient at finite concentrations may be estimated without additional effort using the dilute solution approximation and how... 

In the present work, the mechanical properties, in particular, the Poisson's ratio of four two-dimensional silica structures, called here α,β,γ and δ are studied by means of molecular dynamics simulations. The α structure has been synthesized experimentally and the others have been reported as the most stable low-energy structures that reveal in-plane negative Poisson's ratio based on the first principles calculations. Among these structures, β-silica exhibits the largest in-plane negative Poisson's ratio which is 2–4 times higher than penta-graphene. Our results illustrate that the classical molecular dynamics simulation reproduces results in agreement with those of the first principles... 

The field of any point source which is broadened equally in all directions without any limitation to its range is within category of the inverse square law (ISL). As a case study, the dose equivalent (DE) rate is calculated. For calculating the DE rate, the radiation source can be divided into multiple layers and each layer is fractionated to multiple rectangular surfaces. Each rectangular surface can be replaced with three types of sectors. The DE rate of a source on a target is then sum of DE rates of sectors. The developed method is independent of the target position relative to the source and is used for the dose calculation of any arbitrary arrangement of source and target. As an... 

We propose an accurate analytical model for a circularly polarized antenna comprising a normally magnetized, grounded ferrite disk with a metalized top surface. The antenna is assumed to be excited by a conventional current probe. In the case of a thin ferrite disk, the electromagnetic fields of the dominant mode of the antenna do not vary in the direction normal to the disk. However, with increasing thickness of the ferrite disk, higher order modes start to affect antenna characteristics such as resonance frequency. This work presents an analysis of the structure that takes into account all higher modes of the antenna. To validate the theoretical calculations, HFSS simulations are... 

The fabrication of the C6N7 monolayer [Zhao et al., Sci. Bull. 66, 1764 (2021)] motivated us to discover the optical, structural, mechanical, and electronic properties of the C6N7 monolayer by employing the density functional theory (DFT) method. We find that the shear modulus and Young's modulus of the C6N7 monolayer are smaller than the relevant values of graphene. However, Poisson's ratio is more significant than that of graphene. Applying the PBE (HSE06) functional bandgap of the C6N7 monolayer is 1.2 (1.97) eV, and the electronic dispersion is almost isotropic around the Γ point. C6N7 is more active in the ultraviolet region as compared to the visible light region. This study provides... 

The wetting property of spherical particles in a hexagonal close-packed (HCP) ordering from extended Gibbs free energy (GFE) and Laplace pressure view points is studied. A formalism is proposed to predict the contact angle (θ) of a droplet on the HCP films and penetration angle (α) of the liquid on the spherical particles. Then, the extended Laplace pressure for the layered HCP ordering is calculated and a correlation between the wetting angle, sign of pressure, and pressure gradient is achieved. Our results show that the sign and the slope of pressure are important criteria for determining the wettability state and it is found that the contact angle is independent of the particle radius, as... 

Herein we describe the synthesis and characterization of the first platinum(IV) metal-organic cage [(Me3PtIV)8(byp)12](OTf)8 (2), in which the organometallic moieties trimethylplatinum(IV) (PtMe3) occupied the corners of a cubane structure and 4,4′-bipyridine ligands used as linkers. The first-principles density functional theory calculations showed that the highest occupied molecular orbitals were localized on the PtMe3 moieties, while the lowest unoccupied molecular orbitals were distributed on the organic linkers. © 2021 American Chemical Society  

In this paper a general 2-D model of a large air-gap synchronous machine either with non-magnetic or magnetic core rotor is investigated and electrical characteristics of the machine are analytically calculated. Considering the general model, analytical equations for magnetic field density in different regions of the large air-gap machine are calculated. In addition, self and mutual inductances in the proposed model of the machine have been developed, which are the most important parameters in the electromagnetic design and transient analysis of synchronous machines. Finite element simulation has also been performed to verify the obtained results from the equations. Analytical results show... 

A simple analytic formula is derived to extract tiny dispersion fluctuations along highly nonlinear fibers from distributed measurements of parametric gain. A refined BOTDA scheme, suitable to track Kerr processes, enables low noise measurements  

The optimized minimum-energy geometries of different macrocyclic amines and their protonated structures were determined by using ab initio and density functional theory (DFT) calculations. All the gas phase optimizations and energy calculations were performed at the DFT/B3LYP/6-311++G(d,p) level of theory. The HF/6-31 + G(d,p) level was used for all single point calculations in the solution phase. Geometry optimizations indicate that the most stable structures are stabilized by intramolecular hydrogen bonds. The proton affinity (PA) of macrocyclic amines is controlled by the strength of intramolecular hydrogen bonds of macrocyclic amines. These hydrogen bonds strongly influence the basicity... 

We investigate the phase diagram of an anisotropic ferrimagnetic spin-(1/2, 1) in the presence of a non-commuting (transverse) magnetic field. We find a magnetization plateau for the isotropic case while there is no plateau for the anisotropic ferrimagnet. The magnetization plateau can appear only when the Hamiltonian has the U(1) symmetry in the presence of the magnetic field. The anisotropic model is driven by the magnetic field from the Néel phase for low fields to the spin-flop phase for intermediate fields and then to the paramagnetic phase for high fields. We find the quantum critical points and their dependence on the anisotropy of the aforementioned field-induced quantum phase... 

TRISO particles are the specific features of HTTR and generally HTGR reactors. Their heterogeneity and random arrangement in graphite matrix of these reactors create a significant modeling challenge. In this study, an algorithm is proposed for modeling random arrangement of TRISO particles in the fuel compacts of HTTR. The effect of this arrangement on criticality calculations, i.e. effective multiplication factor and critical position of control rods, is then compared with regular arrangement. Regular arrangement was modeled by positioning each TRISO as a fixed sphere in the center of a cubic lattice and subsequently, each fuel compact was filled with around 13,000 (approximate number of... 

By occurring failures in computer networks, routing protocols are triggered to update routing and forwarding tables. Because of invalid tables during update-time, transient loop may occur and packet-drop rate and end-to-end delay increase which means that the quality of service decreases. This paper proposes a parallel architecture for a router to recalculate and update routing table. Simulation results show that with dual-processor architecture, this update time could be up to 40% improved, depending on the network topology and the size of tables. This paper also studies the effect of this speed-up on networks' performability, i.e. the ability to deliver services at predefined level. A...