An Axial Dispersion Model for Evaporating Bubble Column Reactor

Evaporating bubble column reactor (EBCR) is a kind of aerated reactor in which the reaction heat is removed by the evaporation of volatile reaction mixture. In this paper, a mathematical model that accounts for the gas-liquid exothermic reaction and axial dispersions of both gas and liquid phase is employed to study the performance of EBCR for the process of p-xylene(PX) oxidation. The computational results show that there are remarkable concentration and temperature gradients in EBCR for high ratio of height to diameter (H/DT). The temperature is lower at the bottom of column and higher at the top, due to rapid evaporation induced by the feed gas near the bottom. The concentration profiles in the gas phase are more nonuniform than those (except PX) in the liquid phase, which causes more solvent burning consumption at high H/DT ratio. For p-xylene oxidation, theo ptimal H/DT is around 5.

Complementarity of CFD,experimentation and reactor models for solving challenging fluidization problems

Experimentalists, numerical modellers and reactor modellers need to work together, not only just for validation of numerical codes, but also to shed fundamental light on each other＇s problems and underlying assumptions. Several examples are given, Experimental gas axial dispersion data provide a means of choosing the most appropriate boundary condition （no slip, partial slip or full slip） for particles at the wall of fluidized beds. CFD simulations help to identify how close ＂two-dimensional＂ experimental columns are to being truly two-dimensional and to representing three-dimensional columns. CFD also can be used to provide a more rational means of establishing assumptions needed in the modelling of two-phase fluidized bed reactors, for example how to deal with cases where there is a change in molar flow （and hence volumetric flow） as a result of chemical reactions.

Modeling of a slurry bubble column reactor for Fischer-Tropsch syn- thesis

On the basis of the global CO consumption rate model, the lumped product distribution model and the sedimenta- tion-dispersion model of a catalyst, a steady-state, one-dimensional mathematical model of the slurry bubble column reactor for Fischer-Tropsch synthesis were established. The mathematical simulation of the slurry bubble column reactor for Fischer-Tropsch synthesis was carried out under the following typical industrial operating conditions： temperature 230 ℃, pressure 3.0 MPa, gas flow 5x 105 m3/h, catalyst content in slurry phase 30%, reactor diameter 5.0 m and the composition of feed gas： y（H2）=0.60, y（CO）=0.30, y（N2）=0.10. The influences of operating pressure, temperature and re（HE）Ira（CO） in feed gas on the reactor＇s reaction performance were simulated.

Study on Modeling for a New FCC Technique——MIP Riser Reactor

This research work developed a model for the MIP riser reactor using the data collected from an industrial MIP unit.Based on analysis of flow patterns in the reactor,three models were established and a comparison was made on each other.The results indicated that Model Ⅲ,which was assumed a plug flow in the first reaction zone and a gas plug flow and a continuously stirred catalyst flow in the second reaction zone,was the best.The results of this research could offer an information and guidance for optimization and development of MIP unit.

Modeling of C_(8) Aromatics Isomerization in a Radial Bed Reactor

Reactor models were developed to describe the isomerization reaction process of C_(8) aromatics by applying a six-component sequential reaction network.Lab-scale experimental data were used in an axial bed reactor model,and dynamic parameters were fitted by simulated annealing algorithm.In addition,industrial data and calculated dynamic parameters were used to determine the six-component concentration distributions using a radial reactor model.The influence of back-mixing on reaction performance was investigated.It was found that the model considering back-mixing was much closer to the real industrial reaction process.

Modeling and Control of a Biodiesel Transesterification Reactor

Dynamic Models for predicting the concentration profiles of the reactants and product in a Continuous Stirred Tank Reactor for the transesterification of used cooking oil (triglyceride) to biodiesel has been developed using the principle of conservation of mass. The developed system of differential equations were integrated numerically using fourth order Runge-Kutta algorithm embedded in ode 45 solver of 7.5 Mathlab program. The models were validated by solving the model equations with kinetic data and other relevant data from literatures. The results and trends were similar and in agreement with those from these literatures. Simulations of the reactor to (±) step changes in the inlet flowrates of the reactants (used cooking oil and methanol) showed great effect on biodiesel production, (instability—oscillations and reduction in output concentration of biodiesel). A feedback control strategy was developed with a Proportional-Integral (PI) Controller and a close loop model was developed for control studies. The closed loop response of the reactor output (biodiesel concentration) showed continuous oscillatory response with offset. Hence the controller parameters (proportional gain Kc and integral time ) were tuned using the “On-Line Trial and Error Method” implemented using MathLab Simulink to obtain optimum values that ensured quick stability of the closed-loop system, reduced or no oscillatory response and no offset. The optimum controller parameters were: proportional gain Kc =8.306 and integral time = 17.157 minutes.

Development of a dynamics model for graphite-moderated channel-type molten salt reactor

A molten salt reactor(MSR) is one of the six advanced reactor concepts selected by the generation Ⅳ international forum because of its advantages of inherent safety, and the promising capabilities of Th-U breeding and transuranics transmutation. A dynamics model for the channel-type MSR is developed in this work based on a three-dimensional thermal–hydraulic model(3DTH) and a point reactor model. The 3DTH couples a three-dimensional heat conduction model and a one-dimensional single-phase flow model that can accurately consider the heat conduction between different assemblies. The 3DTH is validated by the RELAP5 code in terms of the temperature and mass flow distribution calculation. A point reactor model considering the drift of delayed neutron precursors is adopted in the dynamics model. To verify the dynamics model, three experiments from the molten salt reactor experiment are simulated. The agreement of the experimental data and simulation results was excellent.With the aid of this model, the unprotected step reactivity addition and unprotected loss of flow of the 2 MWt experimental MSR are modeled, and the reactor power and temperature evolution are analyzed.

Kinetic Model of Fixed Bed Reactor with Immobilized Microorganisms for Removing Low-Concentration SO_2

On the basis of the analysis of the process of treating low concentrations of sulfur dioxide （SO2） gas in a fixed bed reactor, a kinetic model is proposed for this process after taking into consideration the effects of internal diffusion, cell concentration, and production yield of microorganisms but ignoring the effect of external diffusion. The results obtained from the model simulation show that this model can indicate the influence of the process factors, Cin, η μmax, Cx, A, h, Kin, and Q, on the removal of SO2 and that the prediction of the results by this model is also satisfactory. This kinetic model can also provide some very important indications regarding the preparation of immobilized microorganisms, selection and domestication of proper species of microorganisms, as well as the design of bioreactors.

Modeling and experimental studies of methyl methacrylate polymerization in a tubular reactor

In this study, rheological examination of the mixture of a tubular reactor in which methyl methacrylate was polymerized has been studied. The n(flow behavior index) value of Power Law Model of mixture contained in the reactor has been determined within the span of 0.3492 to 0.9889 by curve fitting. Employing these numerical data for velocity profile, the reactor has been modeled. Moreover, the functions of the reactor have been compared in the three modes of plug, mixed and laminar flow. The results obtained in this research indicate that the polymethyl methacrylate mixture contained in the reactor is pseudo-plastic. Moreover, as the conversion grows, the velocity profile starts as a parabolic profile and approaches the plug mode; although it never reaches the plug. The other conclusions borne in this study indicate that when the reactor's radius is decreased, the conversion rate grows. However, as decreasing the radius would also reduce the productions rate, this procedure is not economical. Finally, in this modeling, the amount of conversion is equal to 56.47% at the end and according to its laboratory proportion which is 55.88%, it has reached the conclusion that the modeling duly undertaken is applicable and valid.

Modeling of Fischer-Tropsch Synthesis in a Slurry Reactor with Water Permeable Membrane

Fischer-Tropsch synthesis is an important chemical process for the production of liquid fuels and olefins. In recent years, the abundant availability of natural gas and the increasing demand of olefins, diesel, and waxes have led to a high interest to further develop this process. A mathematical model of a slurry membrane reactor used for syngas polymerization was developed to simulate and compare the maximum yields and operating conditions in the reactor with that in a conventional slurry reactor. The carbon polymerization was studied from a modeling point of view in a slurry reactor with a water permeable membrane and a conventional slurry reactor. Simulation results show that different parameters affect syngas conversion and carbon product distribution, such as the hydrogen to carbon monoxide ratio, and the membrane parameters such as membrane permeance.

Flow Field and Temperature Field in GaN-MOCVD Reactor Based on Computational Fluid Dynamics Modeling

Metal organic chenlical vapor deposition （AIOCVD） growth systems arc one of the. main types of equipment used for growing single crystal materials, such as GaN. To obtain fihn epitaxial materials with uniform performanee, the flow field and ternperature field in a GaN-MOCVD reactor are investigated by modeling and simulating. To make the simulation results more consistent with the actual situation, the gases in the reactor are considered to be compressible, making it possible to investigate the distributions of gas density and pressure in the reactor. The computational fluid dynamics method is used to stud,v the effects of inlet gas flow velocity, pressure in the reactor, rotational speed of graphite susceptor, and gases used in the growth, which has great guiding~ significance for the growth of GaN fihn materials.

Developing a Mathematical Model for Hydrate Formation in a Spray Batch Reactor

The formation of methane hydrate was undertaken in this research. The purpose of this work was to model the methane hydrate formation with a hydrate-water–methane system in a semi-batch reactor under steady–state, isothermal and isobaric conditions. Obtained results were validated with experiments conducted in a semi-batch spray reactor at low temperatures and high pressures. The investigated formation of gas hydrate from pure methane required physical constants of these materials which were determined through experimental data. The experiments hence, the theoretical calculations were conducted with pure methane and carried out in a spray reactor at 273.95K and 8705kPa to determine the actual amount of hydrate formation in such reactor. Ultimately;the comparison of the results generated from the developed mathematical model with those of experimental data of others indicated a very satisfactory agreement obtained.

The Statistical Experimental Design for Chemical Reactors Modeling

The Statistical Experimental Design techniques are the most powerful tools for the chemical reactors experimental modeling. Empirical models can be formulated for representing the chemical behavior of reactors with the minimal effort in the necessary number of experimental runs, hence, minimizing the consumption of chemicals and the consumption of time due to the reduction in the number of experimental runs and increasing the certainty of the results. Four types of nonthermal plasma reactors were assayed seeking for the highest efficiency in obtaining hydrogen and ethylene. Three different geometries for AC high voltage driven reactors, and only a single geometry for a DC high voltage pulse driven reactor were studied. According to the fundamental principles of chemical kinetics and considering an analogy among the reaction rate and the applied power to the plasma reactor, the four reactors are modeled following the classical chemical reactors design to understand if the behavior of the nonthermal plasma reactors can be regarded as the chemical reactors following the flow patterns of PFR (Plug Flow Reactor) or CSTR (Continuous Stirred Tank Reactor). Dehydrogenation is a common elimination reaction that takes place in nonthermal plasmas. Owing to this characteristic, a paraffinic heavy oil with an average molecular weight corresponding to C15 was used to study the production of light olefins and hydrogen.

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.

Dynamic modeling of a H_2O-permselective membrane reactor to enhance methanol synthesis from syngas considering catalyst deactivation

In this paper, the effect of water vapor removal on methanol synthesis capacity from syngas in a fixed-bed membrane reactor is studied considering long-term catalyst deactivation. A dynamic heterogeneous one-dimensional mathematical model that is composed of two sides is developed to predict the performance of this configuration. In this configuration, conventional methanol reactor is supported by an aluminasilica composite membrane layer for water vapor removal from reaction zone. To verify the accuracy of the considered model and assumptions, simulation results of the conventional methanol reactor is compared with the industrial plant data under the same process condition. The membrane reactor improves catalyst life time and enhances CO2 conversion to methanol by overcoming the limitation imposed by thermodynamic equilibrium. This configuration has enhanced the methanol production capacity about 4.06% compared with the industrial methanol reactor during the production time.

Structure optimization of gas-liquid combined loop reactor using a CFD-PBE coupled model

Flow characteristics, such as flow pattern, gas holdup, and bubble size distribution, in an internal loop reactor with external liquid circulation, are simulated to investigate the influence of reactor internals by using the computational fluid dynamics （CFD）-population balance equations （PBE） coupled model. Numerical results reveal that introducing a downcomer tube and a draft tube can help to improve the mass and heat transfer of the reactor through enhanced liquid circulation, increased gas holdup and reduced bubble diameter. The hydrodynamic behavior in the internal loop reactor with external liquid circulation can be managed effectively by adjusting the diameter and axial position of the draft tube.

Model-Based Split-Range Algorithm for the Temperature Control of a Batch Reactor

In the manufacturing processes of high value-added products in the pharmaceutical, fine chemical polymer and food industry, insufficient control might produce off-grade products. This can cause significant financial losses, or in the pharmaceutical industry, it can result in an unusable batch. In these industries, batch reactors are commonly used, the control of which is essentially a problem of temperature control. In the industry, an increasing number of heating-cooling systems utilising three different temperature levels can be found, which are advantageous from an economic point of view. However, it makes the control more complicated. This paper presents a split-range designing technique using the model of the controlled system with the aim to design a split-range algorithm more specific to the actual sys- tem. The algorithm described provides high control performance when using it with classical PID-based cascade temperature control of jacketed batch reactors;however, it can be used with or as part of other types of controllers, for ex- ample, model-based temperature controllers. The algorithm can be used in the case of systems where only two as well as where three temperature levels are used for temperature control. Besides the switching between the modes of opera- tion and calculating the value of the manipulated variable, one of the most important functions of the split-range algo- rithm is to keep the sign of the gain of the controlled system unchanged. However, with a more system-specific split-range solution, not only can the sign of the gain be kept unchanged, but the gain can also be constant or less de- pendent on the state of the system. Using this solution, the design of the PID controller becomes simpler and can be implemented in existing systems without serious changes.

Reduced-order method for nuclear reactor primary circuit calculation

Accurate real-time simulations of nuclear reactor circuit systems are particularly important for system safety analysis and design.To effectively improve computational efficiency without reducing accuracy,this study establishes a thermal-hydraulics reduced-order model(ROM)for nuclear reactor circuit systems.The full-order circuit system calculation model is first established and verified and then used to calculate the thermal-hydraulic properties of the circuit system under different states as snapshots.The proper orthogonal decomposition method is used to extract the basis functions from snapshots,and the ROM is constructed using the least-squares method,effectively reducing the difficulty in constructing the ROM.A comparison between the full-order simulation and ROM prediction results of the AP1000 circuit system shows that the proposed ROM can improve computational efficiency by 1500 times while achieving a maximum relative error of 0.223%.This research develops a new direction and perspective for the digital twin modeling of nuclear reactor system circuits.

Mathematical Modelling of Biomass Gasification in a Circulating Fluidized Bed CFB Reactor

The scope of the present paper is to investigate the suitability of a mathematical model for Circulating Fluidized Bed (CFB) coal combustion (developed by the International Energy Agency), to predict and simulate the performance of the 100 kWth CFB for air-blown biomass gasification. The development of a mathematical model allows to simulate the operative conditions during biomass gasification, control the quality of the synthesis gas and improve the gasifier design. The geometrical, mechanical, hydro dynamical and thermo chemical features were introduced in the model by properly setting the input file and, some changes have been made in the code to assure the final convergence. A sensitivity analysis has been performed to study the variation in the input parameters of the program, and it has been finally verified by comparing the results with the empirical data collected during coal and wood combustion tests. The program, in the same case, could not successfully run;probably depending on wood char density value. For these reason the influence of char density will be investigated. The model predicts the development of tar and other hydrocarbons, valuating the agreement between the measured and calculated efficiency. A further development, to consider solid biomass, with a certain volatile percentages (20% - 40%), as a fuel has been previewed and analyzed. Finally some investigations have been carried out to provide some useful indications for future developments of the code, in the biomass gasification

Modeling of Continuous Cross-flow Microfiltration Process in an Airlift External-loop Slurry Reactor

New modified combination mathematical models including the pores blocking models and the cake layer models were developed to describe the continuous cross-flow microfiltration in an airlift external loop slurry reactor. The pores blocking models were created based on the standard blocking law and the intermediate blocking law, and then the cake layer models were developed based on the hydrodynamic theory in which the calculation method of porosity of cake layer was newly corrected. The Air-Water-FCC equilibrium catalysts cold model experiment was used to verify the relevant models.Results showed that the calculated values fitted well with experimental data with a relative error of less than 10%.