Sharif Digital Repository

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... 

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... 

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  

Considering non-ideal behavior of fluids and its effects on hydrodynamic and mass transfer in multiphase flow is very essential. Simulations were performed that takes into account the effects of mass transfer and mixture non-ideality on hydrodynamics reported by Irani et al. In this paper, by assuming the density of phases to be constant and Raullt's law instead of using EOS and fugacity coefficient definition, respectively for both the liquid and gas phases, the importance of non-ideality effects on mass transfer and hydrodynamic behavior was studied. The results for a system of octane/propane (T=323 K, P =445 kpa) also indicated that the assumption of constant density in simulation had... 

This article presents the results of 2D and 3D simulations of a bubble column reactor at steady state conditions and low gas flow rates. The simulations have been done based on a two-fluid model with a k - ε model used for turbulence modeling. The experimental data have been obtained by differential pressure transducer. For analyzing of hydrodynamic parameters such as hold up and velocity profiles of phases, a system consists of water tank and air aerated from bottom is set up. The simulations have been done based on two different approaches which are mixture and eulerian approaches. Despite the fact that these approaches lead to similar results, the convergence and stability of eulerian... 

A joint theoretical and experimental study of the kinetic and mechanism of the rearrangement of allyl p-tolyl ether was performed in order to study the kinetic and mechanism of the reaction. Experimental studies were performed in gas phase over a temperature range of 493.15-533.15 K. The experimental Arrhenius parameters of this reaction were measured to be Ea = 36.08 kcal mol-1, ΔS# = -7.88 cal mol-1 K-1, and Log A = 11.74, experimentally. Using GC for the mixture of the reaction with and without cyclohexene demonstrated that the reaction is clean without any radical intermediates. The experimental results show that the studied reaction is unimolecular and proceeds through a concerted... 

The multielectron dissociative ionization of CH4 and CH2O molecules has been investigated using optimum convolution of different dual tailored short laser pulses. Based on three dimensional molecular dynamics simulations and TDDFT approach, the dissociation probability is enhanced by designing the dual chirped-chirped laser pulses and chirped-ordinary laser pulses for formaldehyde molecule. However, it is interesting to notice that the sensitivity of enhanced dissociation probability into different tailored laser pulses is not significant for methane molecule. In this presented modifications, time variation of bond length, velocity, time dependent electron localization function and evolution... 

Considering the non-ideal behavior of fluids and their effects on hydrodynamic and mass transfer in multiphase. flow is very essential. Simulations were performed that take into account the effects of mass transfer and mixture non-ideality on the hydrodynamics reported by Bozorgmehry et al In this paper, by assuming the density of phases to be. constant and using Raoult's law instead of EOS and the fugacity coefficient definition, respectively, for both liquid and gas phases, the importance of nonideality effects on mass transfer and hydrodynamic behavior was studied. The results for a system of octane/propane (T = 323 K and P = 445 kPa) also indicated that the assumption of constant density... 

The core-shell nanofibers, produced by the coaxial electrospinning method, are good candidates for delivery of anticancer drugs due to their continuous release without initial burst release. In this work, the N-carboxymethyl chitosan (N-CMCS)-polyvinyl alcohol (PVA)/poly(ε-caprolactone) (PCL) composite and core-shell nanofibers were prepared by two-nozzle and coaxial electrospinning techniques, respectively. Doxorubicin (DOX) as an anticancer drug was loaded into the N-CMCS/PVA/PCL nanofibers fabricated by two-nozzle and coaxial electrospinning. The performance of nanofibers was compared for the adsorption and controlled release of DOX against MCF-7 breast cancer cells death in vitro. The... 

The core-shell nanofibers, produced by the coaxial electrospinning method, are good candidates for delivery of anticancer drugs due to their continuous release without initial burst release. In this work, the N-carboxymethyl chitosan (N-CMCS)-polyvinyl alcohol (PVA)/poly(ε-caprolactone) (PCL) composite and core-shell nanofibers were prepared by two-nozzle and coaxial electrospinning techniques, respectively. Doxorubicin (DOX) as an anticancer drug was loaded into the N-CMCS/PVA/PCL nanofibers fabricated by two-nozzle and coaxial electrospinning. The performance of nanofibers was compared for the adsorption and controlled release of DOX against MCF-7 breast cancer cells death in vitro. The... 

The core-shell nanofibers, produced by the coaxial electrospinning method, are good candidates for delivery of anticancer drugs due to their continuous release without initial burst release. In this work, the N-carboxymethyl chitosan (N-CMCS)-polyvinyl alcohol (PVA)/poly(ε-caprolactone) (PCL) composite and core-shell nanofibers were prepared by two-nozzle and coaxial electrospinning techniques, respectively. Doxorubicin (DOX) as an anticancer drug was loaded into the N-CMCS/PVA/PCL nanofibers fabricated by two-nozzle and coaxial electrospinning. The performance of nanofibers was compared for the adsorption and controlled release of DOX against MCF-7 breast cancer cells death in vitro. The... 

A theoretical study of the kinetics and mechanism of the cyclization of citronellal in the gas phase was performed using density functional theory methods at the B3LYP level of theory with 6-311G, 6-311G*, 6-31G**, 6-311G**, 6-311 þ G and 6-311 þ þ G basis sets at 298.15 K, 433.15 K, and 473.15 K. Equilibrium molecular geometries and harmonic vibrational frequencies of the reactant, transition state and products were calculated. Rate constants and activation thermodynamic parameters were calculated and showed a fairly good agreement with experimental results. The effect of solvent polarity on the reaction was studied. These calculations indicated that the reaction proceeds through an... 

High order harmonic generation is investigated for N2 and CO molecules under ten-cycle sin-squared laser pulse at 800 nm wavelength and I = 2 × 1014 W cm−2 intensity. In order to study effects of the asymptotic behavior of the exchange-correlation (XC) potentials, the time-dependent Kohn-Sham equations are numerically solved in the non-linear non-perturbative regime with four different XC potentials. Time-dependent electron localization function is used to get imaging on the temporal dependence of the electron density. Time-profile analysis was also utilized for studying long and short electron trajectories. It is found that the ionization energy values both molecules calculated by using... 

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... 

We present a method for high-order harmonics generation of N2 and CO molecules under two-color circularly polarized counter-rotating laser pulses at frequencies of and 2. Pulse envelope in this investigation is sin-squared and the intensity of each laser beam is with ten-optical cycle (o.c.). We show that an isolated pulse with a pulse duration shorter than 20 attosecond from the superposition of several harmonics can be generated. Both two-color linearly- and bicircularly-polarized laser pulses are considered. Our results have also been compared with the outcomes of the previous theoretical works as well as experiment observations. It is found that for CO molecule, the... 

Today, regarding the limitation and environmental side effects of fossil fuel resources, solar hydrogen production is one of the main interests in the energy research area. The development of visible light sensitized semiconductors based on non-toxic components, low cost and available bio-species is an ongoing approach for H2 generation based on water splitting reactions. Here, two different morphologies of TiO2 photoanodes, nanoparticulated and nanotubular, have been modified with simply extracted bacteriorhodopsin (bR) without any linker. Achieving a significant enhancement in photoconversion efficiency of TiO2 photoanodes, η% was increased from 2.9 to 16.5 by bR addition to the TiO2... 

IL-1RI is the signaling receptor for the IL-1 family of cytokines that are involved in establishment of the innate and acquired immune systems. Glycosylated extracellular (EC) domain of the IL-1RI binds to agonist such as IL-1β or antagonist ligands and the accessory protein to form the functional signaling complex. Dynamics and ligand binding of the IL-1RI is influenced by presence of the glycosaminoglycans (GAGs) of the EC matrix. Here a combination of molecular dockings and molecular dynamics simulations of the unglycosylated, partially N-glycosylated and fully N-glycosylated IL-1RI EC domain in the apo, GAG-bound and IL-1β-bound states were carried out to explain the co-occurring... 

Interleukin 1 Receptor type I (IL-1RI) is a multi-domain transmembrane receptor that triggers the inflammatory response. Understanding its detailed mechanism of action is crucial for treating immune disorders. IL-1RI is activated upon formation of its functional assembly that occurs by binding of the IL-1 cytokine and the accessory protein (Il-1RAcP) to it. X-ray crystallography, small-Angle X-ray Scattering and molecular dynamics simulation studies showed that IL-1RI adopts two types of ‘compact’ and ‘extended’ conformational states in its dynamical pattern. Furthermore, glycosylation has shown to play a critical role in its activation process. Here, classical and accelerated atomistic... 

Interleukin 1 Receptor type I (IL-1RI) is a multi-domain transmembrane receptor that triggers the inflammatory response. Understanding its detailed mechanism of action is crucial for treating immune disorders. IL-1RI is activated upon formation of its functional assembly that occurs by binding of the IL-1 cytokine and the accessory protein (Il-1RAcP) to it. X-ray crystallography, small-Angle X-ray Scattering and molecular dynamics simulation studies showed that IL-1RI adopts two types of ‘compact’ and ‘extended’ conformational states in its dynamical pattern. Furthermore, glycosylation has shown to play a critical role in its activation process. Here, classical and accelerated atomistic... 

An important aspect of production of gears by precision forging process is the prediction of load required to perform the process and to design the forging die. In this research a new kinematically admissible velocity field is presented to predict the forging load by an upper bound analysis. The analysis considers the shape of tooth profile, number of teeth, and frictional conditions between the die/punch and deforming material. To verify the predicted results the 7075 aluminum alloy billets were forged at temperature of 150 to 250 °C in a precision forging die designed to produce a spur gear of 5 teeth. A good agreement was found between the two sets of results at the filling stage of the...