Research on process modeling and simulation of spent lead paste desulfurization enhanced reactor

In the reaction process of carbonate desulfurization lead paste,the produced PbCO_(3) is easily wrapped in the outer periphery of PbSO_(4) to form a product layer,hindering the mass transfer process.Therefore,it is necessary to break the PbCO_(3) product layer.In this work,the rotor stator-reinforced reactor was selected as the enhanced desulfurization reactor for the purpose of breaking the PbCO_(3) product layer and promoting mass transfer.The breakage process of the PbCO_(3) product layer generated during the PbSO_(4) desulfurization was modeled.Computational fluid dynamics simulation to the rotation conditions was carried out to theoretically analyze the fluid flow characteristics of PbSO_(4) slurry and the wall shear stress affecting the breakage of PbCO_(3) product layer.By optimizing the rotation conditions,the distribution ratio of effective rotor wall shear stress range achieved 96.1%,and the stator wall shear stress range reached 99.15%under a rotation of 2000 r·min^(-1).The research work provides a reference for analysis of the mechanism of product layer breakage in the PbSO_(4) desulfurization process,and gives a clear and intuitive systematic study on the fluid flow characteristics and wall shear stress of the desulfurization reactor.

Oxidative coupling of methane in a fixed bed reactor over perovskite catalyst:A simulation study using experimental kinetic model

The oxidative coupling of methane （OCM） to ethylene over a perovskite titanate catalyst in a fixed bed reactor was studied experimentally and numerically. The two-dimensional steady state model accounted for separate energy equations for the gas and solid phases coupled with an experimental kinetic model. A lumped kinetic model containing four main species CH4, O2, COx （CO2, CO）, and C2 （C2H4 and C2H6） was used with a plug flow reactor model as well. The results from the model agreed with the experimental data. The model was used to analyze the influence of temperature and feed gas composition on the conversion and selectivity of the reactor performance. The analytical results indicate that the conversion decreases, whereas, C2 selectivity increases by increasing gas hourly space velocity （GHSV） and the methane conversion also decreases by increasing the methane to oxygen ratio.

Simulation and model design of pipe-shell reactor for the direct synthesis of dimethyl ether from syngas

The simulation was made based on the model of pipe-shell reactor that was established by the model of global kinetics of synthesis of dimethyl ether from syngas over a bifunctional catalyst. The results of simulation showed that the selectivity for dimethyl ether （DME） and the conversion of CO were higher but the hot spot was kept below the temperature limit of the pipe-shell reactor. The suitable diameter of the pipe was φ38×2 mm, and the length of the pipe was 5.8 m. The optimal process conditions of the reactor were that the pressure was 5 MPa, the temperature of the cooling water was 240 ℃, and the temperature of the raw gas at inlet of the reactor was 220 ℃. The production of this reactor was 102800 t/y （ton per year） under these conditions.

Mathematical Simulation and Design of Three-Phase Bubble Column Reactor for Direct Synthesis of Dimethyl Ether from Syngas

A three-phase reactor mathematical model was set up to simulate and design a three-phase bubble column reactor for direct synthesis of dimethyl ether （DME） from syngas, considering both the influence of part inert carrier backmixing on transfer and the influence of catalyst grain sedimentation on reaction. On the basis of this model, the influences of the size and reaction conditions of a 100000 t/a DME reactor on capacity were investigated. The optimized size of the 10000 t/a DME synthesis reactor was proposed as follows： diameter 3.2 m, height 20 m, built-in 400 tube heat exchanger （Ф 38×2 mm）, and inert heat carrier paraffin oil 68 t and catalyst 34.46 t. Reaction temperature and pressure were important factors influencing the reaction conversion for different size reactors. Under the condition of uniform catalyst concentration distribution, higher pressure and temperature were proposed to achieve a higher production capacity of DME. The best ratio of fresh syngas for DME synthesis was 2.04.

Multi-fluid Eulerian simulation of binary particles mixing and gas–solids contacting in high solids-flux downer reactor equipped with a lateral particle feeding nozzle

The performance of binary particles mixing and gas-solids contacting,which is considered qualitatively to have a significant influence on the heat transfer in internal heated circulating fluidized beds,is carefully investigated by means of a numerical approach in the newly developed high solids-flux downer lignite pyrolyzer(φ0.1 m×6.5 m).Since binary particles are used in this system,a reasonably validated 3 D,transient,multi-fluid model,in which three heat transfer modes relating to the convection,conduction and radiation are considered,is adopted to simulate the flow behavior,temperature profiles as well as volatile contents.The simulation results showed that the solids stream impinges the left wall surface initially and turns towards the right wall in the further downward direction and then shrinks during this process resulting in that the solids concentrate a little more at the central region.In the further downward section of the downer,the particle flow disperses near the right wall and develops uniformly.Meanwhile,the coal phase is slowly heated in the downer and it is found that most of the heat absorbed by the coal is from the convection heat transfer mode.To explore the heat transfer mechanism more quantitatively,two indexes(mixing index and contacting index)are proposed,and it is found that the mixing index initially increased fast and later remained at a relatively flat state.For the contact index,it shows a trend with a first rising and then falling,finally rising continuously.Also,it is found that the convection heat transfer is closely correlated to the contacting status of gas-coal which indicates that the improving of the gas-coal contacting efficiency should be an effective way to strengthen the coal particle heating process.

Verification of VVER-1200 NPP Simulator in Normal Operation and Reactor Coolant Pump Coast-Down Transient

Verification of operation parameters of VVER-1200 NPP Simulator installed at Nuclear Training Center, VINATOM has been performed. This simulator has been supplied for Vietnam in the framework of IAEA TC Project VIE2010 on Developing Nuclear Power Infrastructure—Phase II hosted by the Vietnam Atomic Energy Agency (VAEA). The comparison of the main parameters in nominal power operation with design data given in safety analysis report of VVER-1200/V392M as well as Ninh Thuan FSSAR is presented. In this study, the reactor coolant coast-down transient is investigated using the VVER-1200 NPP simulator. The simulated results performed in the simulator through switching off one reactor coolant pump in comparisons with experiment results performed in VVER-1000 reactor are given. The similarity between the measured and simulated results shows that the thermal hydraulic characteristics and the control protection systems are modeled in a reasonable way. A good agreement in operating parameters was found between the VVER-1200 NPP simulator and VVER-1200/V392M’s PSAR.

Numerical Simulation on Gas-Solid Two-Phase Turbulent Flow in FCC Riser Reactors(Ⅱ) Numerical Simulation on the Gas-Solid Two-Phase Turbulent Flow

Numerical simulation on the flow,heat transfer and cracking reactions in commercial fluid catalyticcracking(FCC)riser reactors were carried out employing the developed turbulent gas-solid two-phase flow-reac-tion model for FCC riser reactors given in Part Ⅰ of the present paper.Detailed information about the turbulentflow fields in the riser reactor obtained revealed the basic characteristics of the gas-solid two-phase turbulentflows when heat transfer and catalytic cracking reactions were co-existing in the riser.Results showed that thedistributions of the flow,the turbulence kinetic energy and the catalyst particle concentration are not uniform inthe axial,radial and tangential directions.The most complicated part of the riser reactor is the feed injectingzone.The complicated configuration of the turbulent gas-solid two-phase flows would exert a great influence onthe results of interphase heat transfer and cracking reactions.

CFD Simulation on Ethylene Furnace Reactor Tubes

Different mathematical models for ethylene furnace reactor tubes were reviewed. On the basis of these models a new mathematical simulation approach for reactor tubes based on computational fluid dynamics （CFD） technique was presented. This approach took the flow, heat transfer, mass transfer and thermal cracking reactions in the reactor tubes into consideration. The coupled reactor model was solved with the SIMPLE algorithm. Some detailed information about the flow field, temperature field and concentration distribution in the reactor tubes was obtained, revealing the basic characteristics of the hydrodynamic phenomena and reaction behavior in the reactor tubes. The CFD approach provides the necessary information for conclusive decisions regarding the production optimization, the design and improvement of reactor tubes, and the new techniques implementation.

Flow Field Simulation on Double-Ring Radial Flow Reactor

Compared with the traditional radial flow reactors(RFRs), the double-ring RFRs possess advantages including lower pressure drop, shorter flow path and greater flow area. According to the Ergun's equation and the continuity equation, a two-dimensional hydrodynamic model was established to describe the hydrodynamic behavior in the double-ring RFRs. The successive over-relaxation(SOR) method was applied to solve the two-dimensional hydrodynamic model. The flow assignment parameters(T_i) of mass flow in the inner channel to the outer catalyst bed and the inner catalyst bed were optimized by the Powell method. Simulations showed the trend of change in gas distribution uniformity along the axial direction and the weight hourly space velocity(WHSV) with the variation of reactor size. The model can be used to analyze the reasonability of dehydrogenation reactor design, and it can also provide quantitative reference for the design of new double-ring RFRs.

Numerical simulation of flow field and residence time of nanoparticles in a 1000-ton industrial multi-jet combustion reactor

In this work,by establishing a three-dimensional physical model of a 1000-ton industrial multi-jet combustion reactor,a hexahedral structured grid was used to discretize the model.Combined with realizable k–εmodel,eddy-dissipation-concept,discrete-ordinate radiation model,hydrogen 19-step detailed reaction mechanism,air age user-defined-function,velocity field,temperature field,concentration field and gas arrival time in the reactor were numerically simulated.The Euler–Lagrange method combined with the discrete-phase-model was used to reveal the flow characteristics of particles in the reactor,and based on this,the effects of the reactor aspect ratios,central jet gas velocity and particle size on the flow field characteristics and particle back-mixing degree in the reactor were investigated.The results show that with the decrease of aspect ratio in the combustion reactors,the velocity and temperature attenuation in the reactor are intensified,the vortex phenomenon is aggravated,and the residence time distribution of nanoparticles is more dispersed.With the increase in the central jet gas velocities in reactors,the vortex lengthens along the axis,the turbulence intensity increases,and the residence time of particles decreases.The back-mixing degree and residence time of particles in the reactor also decrease with the increase in particle size.The simulation results can provide reference for the structural regulation of nanoparticles and the structural design of combustion reactor in the process of gas combustion synthesis.

Simulation of a NGCC Power Generation Plant for the Production of Electricity from CO₂Emissions Part I: The Methanation Reactor

The final goal of this applied research is to simulate a Natural Gas Combined Cycle (NGCC) power plant with a CO2 capture unit. The originality of this investigation is the integration of a methanation process to produce the natural gas of the power plant from the captured CO2. The objective of this first part of the investigation is to simulate a methanation reactor for the production of methane using 1 kg/hr. of captured carbon dioxide containing 95% mol. CO2 and 5% mol. H2O. To reach this goal, Aspen Plus software and the Redlich-Kwong-Soave equation of state with modified Huron-Vidal mixing rules are utilized. Three parameters are considered in order to maximize the production of CH4 production: 1) temperature, varying from 250°C to 300°C, 2) pressure varying between 10 atm to 40 atm and 3) [H2/CO2] ratio which varies between 2 to 6. The maximum production of methane of 0.875 kmol/hr. was obtained for the following operating conditions: [H2/CO2] ratio of 3.5, at relatively low temperature (250°C - 270°C) and high pressures 30 and 40 atm.

Numerical simulations and comparative analysis of two- and three-dimensional circulating fluidized bed reactors for CO2 capture

Carbon dioxide(CO2),the main gas emitted from fossil burning,is the primary contributor to global warming.Circulating fluidized bed reactor(CFBR)is proved as an energy-efficient method for post-combustion CO2 capture.The numerical simulation by computational fluid dynamics(CFD)is believed as a promising tool to study CO2 adsorption process in CFBR.Although three-dimensional(3D)simulations were proved to have better predicting performance with the experimental results,two-dimensional(2D)simulations have been widely reported for qualitative and quantitative studies on gas-solid behavior in CFBR for its higher computational efficiency recently.However,the discrepancies between 2D and 3D simulations have rarely been evaluated by detailed study.Considering that the differences between the 2D and 3D simulations will vary substantially with the changes of independent operating conditions,it is beneficial to lower computational costs to clarify the effects of dimensionality on the numerical CO2 adsorption runs under various operating conditions.In this work,the comparative analysis for CO2 adsorption in 2D and 3D simulations was conducted to enlighten the effects of dimensionality on the hydrodynamics and reaction behaviors,in which the separation rate,species distribution and hydrodynamic characteristics were comparatively studied for both model frames.With both accuracy and computational costs considered,the viable suggestions were provided in selecting appropriate model frame for the studies on optimization of operating conditions,which directly affect the capture and energy efficiencies of cyclic CO2 capture process in CFBR.

Simulation of Catalytic Combustion of Methane in a Monolith Honeycomb Reactor

Catalytic combustion of CH4/air in monolith reactor is simulated using a commercial computational fluid dy-namic code. The user subroutines to describe the heterogeneous reaction at the channel wall in a single channel and at the channel walls in the whole reactor are incorporated into the program. The correctness of the method is verified by com-paring the simulation results with the experimental data for the whole reactor. Furthermore, it is observed that the model based on the whole reactor is more reasonable than that based on a single channel. Therefore, using the former, the effects of operating conditions such as inlet gas velocity, temperature, concentration and catalyst loading on methane conversion are investigated.

Two-dimensional Simulation for Hydrogen/Air Combustion in a Monolith Reactor

Recent studies on hydrogen combustion were reviewed briefly. The laminar flow and combustion of premixed hydrogen/air mixture in a cylindrical channel of a monolith reactor with and without catalytic wall was numerically modeled by solving two-dimensional (2-D) Navier-Stokes (N-S) equations, energy equation, and species equations. Eight gas species and twenty reversible gas reactions were considered. The control volume technique and the SIMPLE algorithm were used to solve the partial differential equations. The streamlines of the flow field, temperature contours, the entrance length, and the concentration fields were computed. It is found that the entrance zone plays an important role on flow and temperature as well as species distribution. Therefore, the flow cannot be assumed either as fully developed or as plug flow. There is a small but strong thermal expansion zone between the wall and the entrance. Both diffusion and convection affect the heat and mass transfer processes in the expansion zone. Thus the equations of momentum, energy and species conservations should be used to describe hydrogen/air combustion in the monolith reactor. The hot-spot location and concentration field of the homogeneous combustion is strongly influenced by the inlet velocity and temperature, and the equivalence ratio. The catalytic combustion of premixed hydrogen/air mixture over platinum catalyst-coated wall in a cylindrical channel was also simulated.

ON LINEARIZED FINITE DIFFERENCE SIMULATION FOR THE MODEL OF NUCLEAR REACTOR DYNAMICS

The model of nuclear reactor dynamics is an initial-boundary value problems of a cou- pled nonlinear integrodifferential equation system of one ordinary differential equation and one par-- tial differential equation. In this this,paper,a linearized difference scheme is derived by the method of reduction of order.It is proved that the scheme is uniquely solvable and unconditionally convergent with the convergence rate of order two both in discrete H1norm and in discrete maxinum narm,and one needs only to solve a tridiagonal system of linear algebraic equations at each time lev- el.The method of reduction of order is an indirect constructing-difference-scheme method,which aim is for the analysis of solvablity and convergence of the constructed difference scheme.

Large eddy simulation of unsteady flow in gas-liquid separator applied in thorium molten salt reactor

Axial gas-liquid separators have been adopted in fission gas removal systems for the development of thorium molten salt reactors. In our previous study, we observed an unsteady flow phenomenon in which the flow pattern is directly dependent on the backpressure in a gas-liquid separator; however, the underlying flow mechanism is still unknown. In order to move a step further in clarifying how the flow pattern evolves with a variation in backpressure, a large eddy simulation(LES) was adopted to study the flow field evolution. In the simulation, an artificial boundary was applied at the separator outlet under the assumption that the backpressure increases linearly. The numerical results indicate that the unsteady flow feature is captured by the LES approach, and the flow transition is mainly due to the axial velocity profile redistribution induced by the backpressure variation. With the increase in backpressure,the axial velocity near the downstream orifice transits from negative to positive. This change in the axial velocity sign forces the unstable spiral vortex to become a stable rectilinear vortex.

Flow Simulation and Optimization of Plasma Reactors for Coal Gasification

This paper reports a 3-d numerical simulation system to analyze the complicated flow in plasma reactors for coal gasification, which involve complex chemical reaction, two-phase flow and plasma effect. On the basis of analytic results, the distribution of the density, temperature and components' concentration are obtained and a different plasma reactor configuration is proposed to optimize the flow parameters. The numerical simulation results show an improved conversion ratio of the coal gasification. Different kinds of chemical reaction models are used to simulate the complex flow inside the reactor. It can be concluded that the numerical simulation system can be very useful for the design and optimization of the plasma reactor.

Numerical simulation of packed-bed reactor for oxidative coupling of methane

A three-dimensional geometric model of the oxidative coupling of methane （OCM） packed-bed reactor loaded with Na2WO4-Mn/SiO2 partic- ulate catalyst was set up, and an improved Stansch kinetic model was established to calculate the OCM reactions using the computational fluid dynamics method and Fluent software. The simulation conditions were completely the same with the experimental conditions that the volume velocity of the reactant was 80 mL/min under standard state, the ratio of CH4/O2 was 3, the temperature and pressure were 800 ℃ and 1 atm, respectively. The contour of the characteristics parameters in the catalyst bed was analyzed, such as the species mass fractions, temperature, the heat flux on side wall surface, pressure, fluid density and velocity. The results showed that the calculated values matched well with the experimental values on the conversion of CH4 and the selectivity to products （C2H6, C2H4, CO2, CO） in the reactor outlet with an error range of 4-2%. The mass fractions of CH4 and O2 decreased from 0.6 and 0.4 in the catalyst bed inlet to 0.436 and 0.142 in the outlet, where the mass fractions of C2H6, C2H4, CO and CO2 were 0.035, 0.061, 0.032 and 0.106, respectively. Due to the existence of laminar boundary layer, the contours of each component bent upwards in the vicinity of the boundary layer. This OCM reaction was volume increase reaction and the total moles of products were greater than those of reactants. The flow field in the catalyst bed maintained constant temperature and pressure. The fluid density decreased gradually from 2.28 kg/m3 in the inlet of the catalyst bed to 2.22 kg/m3 in the outlet of the catalyst bed, while the velocity increased from 0.108 m/s to 0.115 m/s.

Numerical Simulation of Unsteady-State Flowsin Bubble Column Reactors

Unsteady-state operation has been widely applied in chemical engineering, such as optimizing a process, increasing yield and saving energy, etc. But the knowledge of the flow characteristics in bubble column reactors(BCRs) under unsteady state control is far from enough. In order to study the flow structures in this operation, the volume of fluid (VOF) model and the standard k-ε model to simulate the evolution of gas-liquid flow in BCRs under the start-up state are combined. For both the symmetry and asymmetry flow, the layout of the gas-inlets, the gas-in velocity, the liquid viscosity and the aspect ratio of the BCR all have effects on the liquid velocity distribution. The simulation results could provide some information for the design and scale-up of the BCRs.