Sharif Digital Repository

This paper deals with development and qualification of a nodalization for modeling of the PSB-VVER integral test facility (ITF) by RELAP5/MOD3.2 code and prediction of its primary and secondary systems behaviors at steady state and transient conditions. The PSB-VVER is a full-height, 1/300 volume and power scale representation of a VVER-1000 NPP. A RELAP5 nodalization has been developed for PSB-VVER modeling and a nodalization qualification process has been applied for the developed nodalization at steady state and transient levels and a qualified nodalization has been proposed for modeling of the PSB ITF. The 11% small-break loss-of-coolant-accident (SBLOCA), i.e. rupture of one of the... 

Photosynthesis includes capturing sunlight by an assembly of molecules, called chlorophylls, and directing the harvested energy in the form of electronic excitations to the reaction center. Here we report, using real-space density functional theory and time-dependent density functional theory together with GW calculations, the optical and electronic properties of the two main chlorophylls in green plants, namely, chlorophylls a and b. Furthermore, we estimate the dipole and primitive quadrupole electric moments of these molecules. We employ Casida's assignment ansatz to study the absorption spectra of the chlorophylls in the two main red and blue regions at various environments with... 

Microcantilever beams are frequently utilized in microelectromechanical systems. The operational range of microcantilever beams under electrostatic force can be extended beyond pull-in in the presence of an intermediate dielectric layer, which has a significant effect on the behavior of the system. Three possible configurations of the beam over the operational voltage range are floating, pinned, and flat configurations. In this paper, a systematic method for deriving dynamic equation of microcantilevers for all configurations is presented. First, a static study is performed on deflection profile of the microcantilever under electrostatic force. After that, a polynomial approximate shape... 

In this study, a new method for the simulation of the time-dependent behavior of actin cytoskeleton during cell shape change is proposed. For this purpose, a three-dimensional model of endothelial cell consisting of cell membrane, nucleus membrane, and main components of cytoskeleton, namely actin filaments, microtubules, and intermediate filaments is utilized. Actin binding proteins, which play a key role in regulating actin cytoskeleton behavior, are also simulated by using a novel technique. The actin cytoskeleton in this model is more dynamic and adoptable during cell deformation in comparison to previous models. The proposed model is subjected to compressive force between parallel micro... 

Three dimensional calculation of control dynamics for finding the optimized laser filed is formulated using an iterative method and time-dependent density functional approach. An appropriate laser pulse is designed to control the desired products in the dissociation of methane molecule. The tailored laser pulse profile, eigenstate distributions and evolution of the efficient occupation numbers are predicted and exact energy levels of this five-atomic molecule is obtained. Dissociation rates of up to 78%, 80%, 90%, and 82% for CH2 +, CH+, C+ and C++ are achieved. Based on the present approach one can reduce the controlling costs. © 2016 Elsevier B.V  

In this way, after experimental measurement of interfacial tension, different models including mono-exponential decay, dynamic adsorption models and empirical equation are used to correlate this time-dependent behavior of interfacial tension (IFT). During the modeling approach, the induction, adsorption, equilibrium, and meso-equilibrium times as well as diffusivity of surface active components known as natural surfactant including asphaltene and resin from crude oil to the interface are obtained. In addition, the surface excess concentration of surface active components at the interface and Gibbs adsorption isotherm are utilized to analyze the measured dynamic IFTs. Finally, the mechanisms... 

In this paper, microgravity modulation effects on free convection in a cavity are investigated using the lattice Boltzmann method. In order to create microgravity modulation, a sinusoidal time-dependent function is considered. Parameters of the flow are chosen such that the maximum Rayleigh number approaches 106. The natural frequency of the system is obtained at first. Afterwards, effects of different frequencies on the flow and heat transfer fields are investigated in detail. Results are presented in four different frequency ratios categorized as (1) ω∗=1200, 1100, 120, and 110; (2) ω∗=18, 15, 13, and 12; (3) ω∗ = 0.75, 0.85, and 0.95; and (4) the last one is considered for natural... 

In this study, adsorption of important pollutant cations on the surface of graphitic carbon nitride (g-C3N4) was investigated by density functional theory. The calculations indicated that N6 cavity surrounded by triazine units is the most probable adsorption site on this surface. The structural optimizations also predicted a planar surface for Cr3+, and Ni2+/g-C3N4 systems while the structure of the surface for other systems indicated a considerable distortion with strong dependency on the cation size. Also, g-C3N4 surface exhibited the high adsorption energies for Cr3+, As3+, and Sb3+ ions in the gas phase. However, formation energies of the metal-aquo complexes of these cations indicated... 

In the present work, an efficient method is theoretically investigated for extending high-order harmonics and ultrashort attosecond pulse generation in N2 and CO molecules by using the time-dependent density functional theory approach. Our results show that by utilizing chirped laser field in the presence of a low frequency field, not only is the harmonic cutoff extended remarkably but also the single short quantum trajectory is selected to contribute to the harmonic spectra. When a low frequency field is added to the two-color chirped laser field, the long quantum trajectories are suppressed and only the short quantum trajectories contribute to the higher harmonic emission mechanism. As a... 

In the present study, the development of a neutron noise simulator, DYN-ACNEM, using the Average Current Nodal Expansion Method (ACNEM) in 2-G, 2-D hexagonal geometries is reported. In first stage, the static neutron calculation is performed. The neutron/adjoint flux distribution and corresponding eigen-values are calculated using the algorithm developed based on power iteration method by considering the coarse meshes. The results of the static calculation are validated against the well-known IAEA-2D benchmark problem. In the second stage, the dynamic calculation is performed in the frequency domain in which the dimension of the variable space of the noise equations is lower than the time... 

Transient analysis which is vital in safety analysis requires a reliable calculation method. Most valid tools use diffusion theory with many approximations by now. However, the Monte Carlo method inherently overcomes these approximations and accurately calculates the parameters of a reactor. In this paper, a new time-dependent transport approach is described to simulate the nuclear reactor dynamic correctly using the MCNPX code. In this approach the fundamental parameters of a nuclear reactor like multiplication factor (K eff ) and mean generation time (t G ) are calculated using MCNPX code. They are then employed in the formulas to compute neutron population, proportional to K eff , during... 

The discrete-time quantum walk dynamics can be generated by a time-dependent Hamiltonian, repeatedly switching between the coin and the shift generators. We change the model and consider the case where the Hamiltonian is time-independent, including both the coin and the shift terms in all times. The eigenvalues and the related Bloch vectors for the time-independent Hamiltonian are then compared with the corresponding quantities for the effective Hamiltonian generating the quantum walk dynamics. Restricted to the non-localized initial quantum walk states, we optimize the parameters in the time-independent Hamiltonian such that it generates a dynamics similar to the Hadamard quantum walk. We... 

In this paper a probabilistic methodology based on core nodalization is proposed to estimate the core power in the presence of xenon oscillation. A time-dependent Monte Carlo neutron transport code named MCSP-NOD is developed for dynamic analysis in arbitrary 3D geometries to simulate xenon oscillations as well as sub-critical condition with feedbacks. The new code is based on the approach adopted in MCNP-NOD which was previously introduced as a tool for core transient analysis using the MCNPX platform. As before, the core is divided into nodes of arbitrary dimensions, and all terms of the transport equation e.g. interaction rates, leakage ratio are estimated using the MC techniques.... 

Despite several different measures of efficiency that are applicable to the photosynthetic systems, a precise degree of efficiency of these systems is not completely determined. Introducing an efficient model for the dynamics of light-harvesting complexes in biological environments is a major purpose in investigating such systems. Here, we investigate the effect of macroscopic quantum behavior of a system of two pigments on the transport phenomena in this system model which interacts with an oscillating environment. We use the second-order perturbation theory to calculate the time-dependent population of excitonic states of a two-dimensional Hamiltonian using a non-master equation approach.... 

The nonlocal nature of unpaired Majorana bound states (MBSs) in topological superconductors can be exploited to create topologically protected qubits and perform gate operations fault-tolerantly via braidings. However, the time-dependent noises induced by coupling to an environment which is inevitable in any realistic system could spoil the topological protection. In this work, we study the effects of various dynamical noises such as Lorentzian, thermal, and quantum point contact on the MBSs in the recently proposed one-dimensional topological superconductors. We begin by investigating the Kitaev p-wave superconductors and examine the effects of long-range hopping and pairing on the... 

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... 

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... 

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... 

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...