Sharif Digital Repository

The catalytic activity of two manganese(III)-oxazoline complexes [Mn(phox)2(CH3OH)2]ClO4 and Mn(phox)3 (Hphox = 2-(2′-hydroxylphenyl)oxazoline), was studied in the epoxidation of various olefins. All of epoxidation reactions were carried out in (1:1) mixture of methanol:dichloromethane at room temperature using urea hydrogen peroxide (UHP) as oxidant and imidazole as co-catalyst. The epoxide yields clearly demonstrate the influence of steric and electronic properties of olefins, the catalysts and nitrogenous bases as axial ligand. [Mn(phox)2(CH3OH)2]ClO4 catalyst with low steric properties has higher catalytic activity than Mn(phox)3. The highest epoxide yield (95%) was achieved for indene... 

The efficient catalytic systems were investigated for the oxidation of various sulfide by manganese(III)-oxazoline complexes, [Mn(phox)2(MeOH)2]ClO4 and Mn(phox)3 (Hphox = 2-(2′-hydroxyphenyl)oxazoline). These complexes were found efficient catalysts for the oxidation of sulfides with urea hydrogen peroxide (UHP) in short reaction times (5 min) and under mild condition. Sulfoxides were obtained as the main products together with variable amounts of sulfones. The efficiency of the catalytic system was strongly influenced by the nature of solvents and axial ligands so the best yields were achieved in a mixture of methanol: dichloromethane and in the presence of imidazole as co-catalyst. © 2008... 

The synthesis of a Mo(VI) Schiff base complex, cis-[MoO2{(4,6-bis(tert-butyl)-2-{(benzyl)iminomethyl}phenolate)2}], cis-[MoO2(L)2] where L = 4,6-bis(tert-butyl)-2-{(benzyl)iminomethyl}phenol, derived from benzylamine and 3,5-di-tert-butylsalycilaldehyde is reported. Full characterization of this complex was accomplished with elemental analyses, spectroscopic studies (NMR, IR and electronic) and X-ray structure analysis. This complex was tested as a catalyst for the homogeneous oxidation of olefins. The Mo(VI) complex is catalytically active for the epoxidation of aliphatic substrates at 80 °C, yielding the epoxide as the sole product in yields up to 100% and turnover numbers up to 5000.... 

Numerical study of two-dimensional supersonic hydrogen-air mixing layer is performed to investigate the effects of turbulence and chemical additive on ignition distance. Chemical reaction is treated using detail kinetics. Advection upstream splitting method is used to calculate the fluxes, and one-equation turbulence model is chosen here to simulate the considered problem. Hydrogen peroxide is used as an additive and the results show that inflow turbulence and chemical additive may drastically decrease the ignition delay in supersonic combustion  

Piloted ignition of solid fuels in dump combustor geometry subject to an igniter hot jet plume is numerically investigated. The objective of this work is to gain insight into the fuel ignition and subsequent flame spreading in this turbulent flow configuration. Conjugate heat transfer between gas and solid phases is considered to study the solid fuel heating and evaporation process; Solid phase energy equation is simultaneously solved coupled with flow governing equations. Finite rate one step second order chemistry is used in simulations. The gas phase equations along with the Spalart-Allmaras turbulence model are solved with a finite volume approach in which the AUSM + scheme is used to... 

The dynamics of a two dimensional plane jet injected at the base of a step, parallel to the wall, in backward facing step flow geometry is studied. The objective of this work is to gain insight into the dynamics of the igniter flow field in solid fuel ramjets (SFRJ). The one equation turbulence model of Spalart and Allmaras is used. The system of governing equations is solved with a finite volume method using a structured grid in which the AUSM+ scheme is used to calculate the convective fluxes. It is shown that the wall jet drastically changes the structure of recirculating region of back-step flow. The wall shear stress caused by the wall jet is much greater than that caused by the main... 

In this paper, the internal ballistics of solid propellant rocket motor with an arbitrary grain configuration is numerically investigated using quasi one dimensional simulation of Inviscid conservation equations. The upwind Roe's scheme is used to calculate the convective fluxes. Appropriate burning rate model to predict the erosive burning in solid propellant is used here. By using this phenomenon and accurate simulation, tactical motor performance can be considerably improved  

Solid rocket performance during rapid pressure excursions differs greatly from predictions based on steady state burning rate data. Rapid pressurization following a chamber filling interval produces indicated burning rate overshoots. Transient internal ballistics of a solid propellant rocket motor during rapid pressurization part of chamber filling phase has been considered in this work. Quasi one-dimensional unsteady Euler equations with a transient propellant burning model that accounts for the effects of time rate of change of the chamber pressure on the burning rate have been used to simulate the internal ballistics of rocket motors. The compressible convective flow solver used in this... 

In this paper, the internal ballistics of a solid propellant rocket motor including a pyrogen type igniter is numerically investigated. The aim of the simulation is to calculate the chamber pressure as a function of time, during flame spreading phase. In addition, effects of the igniter flow on the propellant heat-up and ignition are studied in detail using unsteady quasi one-dimensional conservation equations for a working gas, coupled with the transient conduction within a solid propellant. The convective and radiative heat flux from the igniter flow to the solid surface is considered. The flow-field equations are solved using upwind Roe's scheme. The obtained results can be used to design... 

Evaporation of polymeric solid fuels in backward facing step geometry subject to an inlet oxidizer flow at elevated temperatures is considered and convective heating of the fuel surface by the hot oxidizing inlet flow and subsequent mixing of the evaporated fuel with the oxidizer flow and its combustion is numerically studied. The objective of this work is to gain insight into the auto-ignition of the fuel and its controlling parameters in this configuration. The system of governing equations is solved with a finite volume approach using a structured grid in which the AUSM scheme is used to calculate the gas phase convective fluxes. The flowfield is turbulent and the SpalartAllmaras... 

The dynamics of a two dimensional plane jet injected at the base of a step, parallel to the wall, in backward facing step flow geometry is numerically studied. The objective of this work is to gain insight into the dynamics of the igniter flow field in solid fuel ramjet motors. Solid fuel ramjets operate by ingestion of air and subsequent combustion with a solid fuel grain such as polyethylene. The system of governing equations is solved with a finite volume approach using a structured grid in which the AUSM+ scheme is used to calculate the convective fluxes. The Spalart and Allmaras turbulence model is used in these simulations. Experimental data have been used to validate the flow solver... 

Transient internal ballistics of a solid propellant rocket motor during rapid depressurization due to opening of an auxiliary nozzle for active thrust termination has been considered in this work. Prediction of thrust termination and reversing dynamics is required for successful stage separation in multi-stage rockets. Quasi one-dimensional unsteady Euler equation with a transient propellant burning model that accounts for the effects of time rate of change of the chamber pressure on the burning rate have been used to simulate the internal ballistics of a rocket motor. The compressible convective flow solver used in this study is based on Roe's scheme. The effects of rapid chamber pressure... 

Thrust termination dynamics of a solid propellant rocket motor that is crucial to the performance of the rocket has been analyzed. Active thrust termination or reversing of a separating motor facilitate the staging process and enhance the performance of a multistage rocket. This can be achieved by opening a secondary nozzle located on the motor head and causing rapid depressurization of the motor chamber. The strong dependence of the solid propellant burning rate on the chamber pressure causes a transient nonlinear behavior that can result in premature dynamic extinguishments of the motor. It was confirmed that there is a maximum achievable level of equilibrium reverse thrust due to... 

Spining is used in some of solid rocket motors to increase the flight trajectory precision or for stability requirements. The angular acceleration due to the spin increases the burning rate of solid propellant and changes the motor performance by increasing the operating pressure and decreasing the burning time. On the other hand, due to the rocket and its grain rotation, the gases injected from propellant surface to the flow field have an initial angular velocity. The angular velocity of each particle increases as it approaches to the center due to the conservation of angular momentum and a reduction in its radial location, although it vanishes close to the central axis due to viscous... 

In this paper, the effect of viscosity on internal ballistics simulation of a solid rocket motor with an internal burning cylindrical grain is numerically investigated. Axisymmetric compressible Navier-Stokes equations are discretized by finite volume approach on structured mesh and are solved using upwind Roe's scheme. A quasi steady procedure is used to simulate the regression of the burning surface by using a steady flow solver. Grid resolution is studied to insure acceptable accuracy. It is finally shown that most physical phenomena are quite accurately simulated by using an Euler solver, while NS solvers do not increase the accuracy as much they increase the CPU time  

In this paper, the effects of water addition to a solid rocket motor (SRM) with an end-burning grain configuration are investigated, numerically. Inviscid quasi one-dimensional conservation equations are discretisked and solved using upwind Roe's scheme together with appropriate boundary conditions. The set of assumptions made to solve the problem are described in detail and the results are presented for several water inlet diameters and pressures. It is shown that, the penetration of a certain volume of water into combustion chamber can result in an ISP increase of up to 14% and therefore a performance enhancement with no extra mass of propellant  

In this paper, the internal ballistics of a solid rocket motor (SRM) including a blast tube is investigated, numerically. Effects of the blast tube presence on the performance of the SRM are studied in detail using unsteady quasi one-dimensional conservation equations. These equations are discretized and solved using upwind Roe's scheme. Any two-dimensional grain configuration can be accounted for if an appropriate geometrical input file is generated using a grain analysis program. The results are presented for several blast tube geometries  

An Iron(lV)-oxo heme(+·) complex (Compound I, Cpd I) is the proposed active species of heme enzymes such as the cytochromes P450 and Is elusive; therefore, biomimetic studies on active site mimics give valuable Insight Into the fundamental properties of heme active species. In this work we present density functional theory (DFT) calculations on substrate hydroxylatlon by a Compound I mimic [FeIV=O(Por+̇)Cl] and its one-electron reduced form [FeIV=O(Por)Cl]-. Thus, recent experimental studies showed that [FeIV =O(Por)Cl]- is able to react with substrates via hydride transfer reactions [Jeong, Y. J.; Kang, Y.; Han, A.-R.; Lee, Y.-M.; Kotani, H.; Fukuzumi, S.; Nam, W. Angew. Chem., Int. Ed....