Sharif Digital Repository

(GraphPresented) The quantum optimal control theory in conjunction with time dependent density functional theory is used to optimize the laser pulse shape for dissociation of nitrogen molecule. For several initial peak intensities and frequency ranges, the optimum shapes are produced and compared to determine the most efficient pulse. Ehrenfest molecular dynamics model is also used to test the dissociation process. The corresponding snapshots of density and time dependent electron localization function are presented. It is noticed that when the frequency ranges of laser pulses are doubled, it leads to 60% faster dissociation of N2 molecule  

The effect of strong femto-second laser pulses on the dissociation probability of methane has been investigated analytically in various arrangements. The ellipticity dependence of the dissociation probability at intensities from 1014 W cm-2 to 1016 W cm-2 for Ti:Sapphire laser is presented. A reliable calculation of the dissociation probability based on 3D time-dependent Schrodinger equation with an improved model of time-dependent density-functional theory is presented. These calculations are carried out for three different cases of elliptically polarized laser pulse, optimum convolution of dual short pulses, and two-color mixed nonresonant laser pulses. It is found that the rescattering... 

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,... 

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 fragmentation dynamics of CH4 and H2CO molecules have been studied with ultra-short pulses at laser intensityof up to 1015Wcm-2. Three dimensional molecular dynamics calculations for finding the optimized laser pulses are presented based on time-dependent density functional theory and quantum optimal control theory. A comparison of the results for orientation dependence in the ionization process shows that the electron distribution for CH4 is more isotropic than H2CO molecule. Total conversion yields of up to 70% at an orientation angle of 30o for CH4 and 65% at 900 for H2CO are achieved which lead to enhancement of dissociation probability  

In this study, high harmonic generation from a multi-atomic nitrous oxide molecule was investigated. A comprehensive three-dimensional calculation of the molecular dynamics and electron trajectories through an accurate time-dependent density functional theory was conducted to efficiently explore a broad harmonic plateau. The effects of multi-electron and inner orbitals on the harmonic spectrum and generated coherent attosecond pulses were analyzed. The role of the valence electrons in controlling the process and extending the harmonic plateau was investigated. The main issue of producing a super-continuum harmonic spectrum via a frequency shift was considered. The time-frequency... 

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 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... 

We consider the homogenization of a Robin boundary value problem in a locally periodic perforated domain which is also time-dependent. We aim at justifying the homogenization limit, that we derive through asymptotic expansion technique. More exactly, we obtain the so-called corrector homogenization estimate that specifies the convergence rate. The major challenge is that the media is not cylindrical and changes over time. We also show the existence and uniqueness of solutions of the microscopic problem. © 2020 American Institute of Mathematical Sciences. All rights reserved  

Symmetrical and unsymmetrical biscyclometalated platinum(II) complexes [Pt(ptpy)2], 1, and [Pt(ptpy)(bppy)], 2, in which ptpy = deprotonated 2-(p-tolyl)pyridine and bppy = deprotonated 2-(3-bromophenyl)pyridine, have been prepared from the reaction between tris(pentafluorophenyl)borane, B(C6F5)3 and 1 equiv of monocyclometalated complexes [PtMe(ptpy)(ptpyH)], B, and [PtMe(ptpy)(bppyH)], C, respectively. The solid-state structures of 1 and 2 have been determined by X-ray crystallography. The reaction of 1 with 1 equiv of TlPF6 or [Au(PPh3)]OTF resulted in the production of heteronuclear complexes [Pt(ptpy)2Tl]PF6, 3 and {Pt(ptpy)2[Au(PPh3)]}OTF, 4, respectively. X-ray diffraction data showed... 

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... 

In this paper, a constitutive and micromechanical model for prediction of rate-dependent behavior of connective tissues (CTs) is presented. Connective tissues are considered as nonlinear viscoelastic material. The rate-dependent behavior of CTs is incorporated into model using the well-known quasi-linear viscoelasticity (QLV) theory. A planar wavy representative volume element (RVE) is considered based on the tissue microstructure histological evidences. The presented model parameters are identified based on the available experiments in the literature. The presented constitutive model introduced to ABAQUS by means of UMAT subroutine. Results show that, monotonic uniaxial test predictions of... 

Three dimensional calculations of electronic dynamics of CH4 in a strong laser field are presented with time-dependent density-functional theory. Time evolution of dipole moment and electron localization function is presented. The dependence of dissociation rate on the laser characters is shown and optimal effective parameters are evaluated. The optimum field leads to 76% dissociation probability for Gaussian envelope and 40 fs (FWHM) at 10 16 W cm-2. The dissociation probability is calculated by optimum convolution of dual short pulses. By combining of field assisted dissociation process and Ehrenfest molecular dynamics, time variation of bond length, velocity and orientation effect are... 

To investigate the factors influencing the luminescent properties of polymetallic cycloplatinated complexes a detailed study of the photophysical and structural properties of the heteronuclear complexes [Pt2Me 2(bhq)2(μ-dppy)2Ag2(μ-acetone) ](BF4)2, 2, [PtMe(bhq)(dppy)Tl]PF6, 3, and [Pt2Me2(bhq)2(dppy)2Tl]PF 6, 4, [bhq = benzo[h]quinoline, dppy = 2-(diphenylphosphino)pyridine] was conducted. Complexes 3 and 4 synthesized by the reaction of [PtMe(bhq)(dppy)], 1, with TlPF6 (1 or 1/2 equiv.) and stabilized by unsupported Pt-Tl bonds as revealed by multinuclear NMR spectroscopy and confirmed by X-ray crystallography for 3. DFT calculations for the previously reported butterfly Pt2Ag2 cluster 2... 

Human mind from system perspective deals with high dimensional complex world as an adaptive Multi-Input Multi-Output complex system. This view is theorized by reductionism theory in philosophy of mind, where the world is represented as logical combination of simpler sub-systems for human so that operate with less energy. On the other hand, Human usually uses linguistic rules to describe and manipulate his expert knowledge about the world; the way that is well modeled by Fuzzy Logic. But how such a symbolic form of knowledge can be encoded and stored in plausible neural circuitry? Based on mentioned postulates, we have proposed an adaptive Neuro-Fuzzy machine in order to model a rule-based... 

The operational range of microcantilever beams under electrostatic force can be extended beyond pull-in in the presence of an intermediate dielectric layer. In this paper, a systematic method for deriving dynamic equation of microcantilevers under electrostatic force is presented. This model covers the behavior of the microcantilevers before and after the pull-in including the effects of van der Waals force, squeeze-film damping, and contact bounce. First, a polynomial approximate shape function with a time-dependent variable for each configuration is defined. Using Hamilton's principle, dynamic equations of microcantilever in all configurations have been derived. Comparison between modeling... 

It is now widely accepted that memristive devices are promising candidates for the emulation of the behavior of biological synapses in neuromorphic systems. This is mainly because of the fact that like the strength of synapse, memristance of the memristive device can be tuned actively for example by the application of voltage or current. In addition, it is also possible to fabricate high density of memristive devices through the nano-crossbar structures. In this paper, we will show that there are some problems associated with memristive devices, which are playing the role of biological synapses. For example, we show that the variation rate of the memristance depends completely on the initial... 

This article presents the cyclic behavior of the A356.0 aluminum alloy under low-cycle fatigue (or isothermal) and thermo-mechanical fatigue loadings. Since the thermo-mechanical fatigue (TMF) test is time consuming and has high costs in comparison to low-cycle fatigue (LCF) tests, the purpose of this research is to use LCF test results to predict the TMF behavior of the material. A time-independent model, considering the combined nonlinear isotropic/kinematic hardening law, was used to predict the TMF behavior of the material. Material constants of this model were calibrated based on room-temperature and high-temperature low-cycle fatigue tests. The nonlinear isotropic/kinematic hardening... 

In transient liquid phase (TLP) bonding for commercial applications, one of the important key parameters is the holding time required for complete isothermal solidification tIS, which is a prerequisite for obtaining a proper bond microstructure. The objective of the study is to analyse the isothermal solidification kinetics during TLP bonding of cast IN718 nickel based superalloy. Experiments for TLP bonding were carried out using a Ni-7Cr-4.5Si-3Fe-3.2B (wt-%) amorphous interlayer at several bonding temperatures (1273-1373 K). The time required to obtain TLP joints free from centreline eutectic microconstituents was experimentally determined. Considering the solidification behaviour of... 

Elastomers have wide and ever increasing applications in several industries. In this work a compressible visco-hyperelastic approach is employed to investigate the behavior of elastomeric materials. The time-discrete form of the material model is developed to be used in numerical simulations. This formulation provides a recursive relation to update the stress in any time step regarding the deformation history. By means of analytical solutions derived for pure torsion of a solid circular cylinder, the numerical implementation is validated and then, the response of an elastomeric bushing is investigated in torsional, axial and combined deformations. These bushings are used in suspension...