Sharif Digital Repository

The primary challenge of spectroscopic techniques in selective detection and characterization of tautomeric structures of DNA and RNA bases, and moreover, the accurate interpretation and explanation of the experimental results are the main motives of theoretical studies. Surface-enhanced Raman spectroscopy (SERS) can be a powerful approach to distinguish cytosine in the presence of its tautomers. For this respect, herein, the theoretical simulation of the SERS spectra of cytosine and its three most stable tautomers adsorbed on silver clusters is carried out. The calculations of SERS spectra is based on the excited-state energy gradient approximation as a well-established approach that gives... 

The stability analysis of cantilevered curved microtubules in axons regarding various size elements and using the generalized differential quadrature method for solving equations is reported. The impacts of covering MAP Tau proteins along with cytoplasm are taken into account as the elastic medium. Curved cylindrical nanoshell considering thick wall is used to model the microtubules. The factor of length scale (l/R = 0.2) used in modified couple stress theory would result in more accuracy when it comes to comparison with experiments, while alternative theories presented in this paper provide less precise outcomes. Due to the reported precise results, at the lower value of the time-dependent... 

As the most rigid cytoskeletal filaments, tubulin–labeled microtubules bear compressive forces in living cells, balancing the tensile forces within the cytoskeleton to maintain the cell shape. The current structure is often under several environmental conditions as well as various dynamic or static loads that can decrease the stability of the viscoelastic tubulin–labeled microtubules. For this issue, the dynamic stability analysis of size-dependent viscoelastic tubulin–labeled microtubules using modified strain gradient theory by considering the exact three-length scale parameter. Viscoelastic properties are modeled using Kelvin-Voight model to study the time-dependent tubulin–labeled... 

Concrete is a heterogeneous material with a wide variety of usage in structural design. Concrete under tension exhibits strain softening, i.e., a negative slope in the stress-deformation diagrams. Different softening curves have been proposed in the literature to interpret this phenomenon. In current research, a new softening curve for concrete has been proposed by using the newly introduced concept of fractal geometry. This new softening curve is denominated a 'Quasi-fractal' softening curve and consists of two parts, a linear portion at the beginning and an exponential portion in the rest of the curve. A comparison of a "Quasi-fractal" softening curve with a set of proposed experimental... 

Purpose - This study aims to present compatible computational fluid dynamics procedure for calculation of incompressible three-dimensional time-dependent flow with complicated free surface deformation. A computer software is developed and validated using a variety of academic test cases. Design/methodology/approach - Two fluids are modeled as a single continuum with a fluid property jump at the interface by solving a scalar transport equation for volume fraction. In conjunction, the conservation equations for mass and momentum are solved using fractional step method. Here, a finite volume discretisation and colocated arrangement are used. Findings - The developed code results in accurate... 

The change of the applied field in a medium containing anisotropic magnetic grains, makes the number of magnetic moments in the field direction, and in the opposite direction to vary. Near H = Hc, probability of transition between the two minimum energies (SW model) increases strongly and the magnetization of system varies rapidly. We measured the time dependence of magnetization for various Fe1-xCOx samples, in the presence of some step fields. These samples were grown via solving iron, and cobalt salts with borohydride and then, heat treatment was accomplished on them. The results of time measurement of magnetization in step fields reveals a linear proportionality between coercivity and... 

Dynamic behavior of fluid-fluid interactions can potentially affect the performance of any enhanced oil recovery (EOR) process including low salinity water flooding. In this work, dynamic interfacial tension (IFT) of crude-oil/brine system is measured in a wide range of salinity of sea water (SW), from 50-time diluted sea water (SW50D) to 2-time concentrated sea water (SW2C). Contrary to the most of published IFT trends in the literature, for the system under investigation here, as the brine salinity increases the crude-oil/brine IFT reduces, which cannot be explained using the existing theories. The lack of a physical model to explain the observed phenomena was the motivation to develop a... 

A new mixed-integer nonlinear programming model is presented for the time-dependent vehicle routing problem with time windows and intelligent travel times. The aim is to minimize fixed and variable costs, with the assumption that the travel time between any two nodes depends on traffic conditions and is considered to be a function of vehicle departure time. Depending on working hours, the route between any two nodes has a unique traffic parameter. We consider each working day to be divided into several equal and large intervals, termed as a time interval of traffic. Here, allowing for long distances between some of the nodes, travel time may take more than one time interval of traffic,... 

An effective semi-classical method is introduced for controlling the high-order harmonic generation process and extending the cutoff frequency. This method is capable of defining the proper specification of the driving laser for maximizing the cutoff frequency. This method is evaluated by examining the high harmonic spectrum from the hydrogen atom and the fluorine (F2) molecule irradiated by single-, two-, and three-color laser fields. This study is done using the time-dependent density functional theory in a three-dimensional space. The results show that the single-, two-, and three-color laser pulses tuned by proper specifications could extend the cutoff frequency by up to 85%, 176%, and... 

The safety and optimal performance of nuclear reactors require online monitoring in the core. The present paper describes a method that avoids the solution of the time-dependent neutron diffusion equation, and it uses online readings of the fixed in-core neutron detectors to reconstruct the three-dimensional (3D) neutron flux distribution. The essential idea of the nodal synthesis method is the separation of time and space-dependence of the neutron flux distribution. The time-dependent section of the flux distribution is determined by in-core neutron detector readings, and the space-dependent section is obtained from pre-computed harmonics of the neutron diffusion equation. In online... 

The stability analysis of cantilevered curved microtubules in axons regarding various size elements and using the generalized differential quadrature method for solving equations is reported. The impacts of covering MAP Tau proteins along with cytoplasm are taken into account as the elastic medium. Curved cylindrical nanoshell considering thick wall is used to model the microtubules. The factor of length scale (l/R = 0.2) used in modified couple stress theory would result in more accuracy when it comes to comparison with experiments, while alternative theories presented in this paper provide less precise outcomes. Due to the reported precise results, at the lower value of the time-dependent... 

This paper presents a novel ECG classification algorithm for inclusion as part of real-time cardiac monitoring systems in ultra low-power wearable devices. The proposed solution is based on spiking neural networks which are the third generation of neural networks. In specific, we employ spike-timing dependent plasticity (STDP), and reward-modulated STDP (R-STDP), in which the model weights are trained according to the timings of spike signals, and reward or punishment signals. Experiments show that the proposed solution is suitable for real-time operation, achieves comparable accuracy with respect to previous methods, and more importantly, its energy consumption in real-time classification... 

Metal nanoclusters can be synthesized in various sizes and shapes and are typically protected with ligands to stabilize them. These ligands can also be used to tune the plasmonic properties of the clusters as the absorption spectrum of a protected cluster can be significantly altered compared to the bare cluster. In this paper, we computationally investigate the influence of thiolate ligands on the plasmonic intensity for silver, gold and alloy clusters. Using time-dependent density functional theory with tight-binding approximations, TD-DFT+TB, we show that this level of theory can reproduce the broad experimental spectra of Au144(SR)60 and Ag53Au91(SR)60 (R = CH3) compounds with... 

By applying shortest path analysis in stochastic networks, we introduce a new approach to obtain the reliability function of time-dependent systems with standby redundancy. We assume that not all elements of the system are set to function from the beginning. Upon the failure of each element of the active path in the reliability graph, the system switches to the next path. Then, the corresponding elements are activated and consequently the connection between the input and the output is established. It is also assumed each element exhibits a constant hazard rate and its lifetime is a random variable with exponential distribution. To evaluate the system reliability, we construct a directed... 

In this study, graphene oxide/gold/methylene blue (GO/Au/MB) ternary composites were synthesized and characterized through UV–vis, FTIR, XRD, XPS, SEM, and TEM analyses towards plasmon-enhanced singlet oxygen (1O2) generation. Through using gold nanoparticles and MB photosensitizers, the visible light adsorption capability of GO was enhanced by 115%. Moreover, applying this ternary composite as a photocatalyst under visible light interestingly revealed a drastic step-increase of 14% (i.e., from 9 to 23%) in the conversion of photooxygenation of Anthracene. This behavior was rationalized using finite-difference time-domain (FDTD) simulations which confirms the plasmonic field of gold... 

Contact wires are critical components of railway overhead infrastructure which provide power for trains. This paper proposes an innovative method to determine the service life of worn contact wires under three failure modes: tension, fatigue, and attrition. The tensile stress, fatigue damage, and cross-section loss of contact wire have been modelled as stochastic processes following lognormal distribution. The first-passage probability method is then used to determine the time-dependent failure probability for contact wires under each failure mode. The service life of the contact wire is determined through system reliability analysis. This method has then been applied to a case study to... 

In the new field of quantum plasmonics, plasmonic excitations of silver and gold nanoparticles are utilized to manipulate and control light-matter interactions at the nanoscale. While quantum plasmons can be described with atomistic detail using Time-Dependent Density Functional Theory (DFT), such studies are computationally challenging due to the size of the nanoparticles. An efficient alternative is to employ DFT without approximations only for the relatively fast ground state calculations and use tight-binding approximations in the demanding linear response calculations. In this work, we use this approach to investigate the nature of plasmonic excitations under the variation of the...