Thompson, A.S.; Thompson, B.R.
1988-09-01
The analytical model of nuclear reactor transients, incorporating both mechanical and nuclear effects, simulates reactor kinetics. Linear analysis shows the stability borderline for small power perturbations. In a stable system, initial power disturbances die out with time. With an unstable combination of nuclear and mechanical characteristics, initial disturbances persist and may increase with time. With large instability, oscillations of great magnitude occur. Stability requirements set limits on the power density at which particular reactors can operate. The limiting power density depends largely on the product of two terms: the fraction of delayed neutrons and the frictional damping of vibratory motion in reactor core components. As the fraction of delayed neutrons is essentially fixed, mechanical damping largely determines the maximum power density. A computer program, based on the analytical model, calculates and plots reactor power as a nonlinear function of time in response to assigned values of mechanical and nuclear characteristics.
Modeling of Reactor Kinetics and Dynamics
Matthew Johnson; Scott Lucas; Pavel Tsvetkov
2010-09-01
In order to model a full fuel cycle in a nuclear reactor, it is necessary to simulate the short time-scale kinetic behavior of the reactor as well as the long time-scale dynamics that occur with fuel burnup. The former is modeled using the point kinetics equations, while the latter is modeled by coupling fuel burnup equations with the kinetics equations. When the equations are solved simultaneously with a nonlinear equation solver, the end result is a code with the unique capability of modeling transients at any time during a fuel cycle.
Modelling of an ASR countercurrent pyrolysis reactor with nonlinear kinetics
Chiarioni, A.; Reverberi, A.P.; Dovi, V.G. [Universita degli Studi di Genova (Italy). Dipartimento di Ingegneria Chimica e di Processo ' G.B. Bonino' ; El-Shaarawi, A.H. [National Water Research Institute, Burlington, Ont. (Canada)
2003-10-01
The main objective of this work is focused on the modelling of a steady-state reactor where an automotive shredder residue (ASR) is subject to pyrolysis. The gas and solid temperature inside the reactor and the relevant density profiles of both phases are simulated for fixed values of the geometry of the apparatus and a lumped kinetic model is adopted to take into account the high heterogeneity of the ASR material. The key elements for the simulation are the inlet solid temperature and the outlet gas temperature. The problem is modelled by a system of first-order boundary-value ordinary differential equations and it is solved by means of a relaxation technique owing to the nonlinearities contained in the chemical kinetic expression. (author)
Reflected kinetics model for nuclear space reactor kinetics and control scoping calculations
Washington, K.E.
1986-05-01
The objective of this research is to develop a model that offers an alternative to the point kinetics (PK) modelling approach in the analysis of space reactor kinetics and control studies. Modelling effort will focus on the explicit treatment of control drums as reactivity input devices so that the transition to automatic control can be smoothly done. The proposed model is developed for the specific integration of automatic control and the solution of the servo mechanism problem. The integration of the kinetics model with an automatic controller will provide a useful tool for performing space reactor scoping studies for different designs and configurations. Such a tool should prove to be invaluable in the design phase of a space nuclear system from the point of view of kinetics and control limitations.
Simulation of styrene polymerization reactors: kinetic and thermodynamic modeling
A. S. Almeida
2008-06-01
Full Text Available A mathematical model for the free radical polymerization of styrene is developed to predict the steady-state and dynamic behavior of a continuous process. Special emphasis is given for the kinetic and thermodynamic models, where the most sensitive parameters were estimated using data from an industrial plant. The thermodynamic model is based on a cubic equation of state and a mixing rule applied to the low-pressure vapor-liquid equilibrium of polymeric solutions, suitable for modeling the auto-refrigerated polymerization reactors, which use the vaporization rate to remove the reaction heat from the exothermic reactions. The simulation results show the high predictive capability of the proposed model when compared with plant data for conversion, average molecular weights, polydispersity, melt flow index, and thermal properties for different polymer grades.
Kumar, B Shiva; Venkateswarlu, Ch
2014-08-01
The complex nature of biological reactions in biofilm reactors often poses difficulties in analyzing such reactors experimentally. Mathematical models could be very useful for their design and analysis. However, application of biofilm reactor models to practical problems proves somewhat ineffective due to the lack of knowledge of accurate kinetic models and uncertainty in model parameters. In this work, we propose an inverse modeling approach based on tabu search (TS) to estimate the parameters of kinetic and film thickness models. TS is used to estimate these parameters as a consequence of the validation of the mathematical models of the process with the aid of measured data obtained from an experimental fixed-bed anaerobic biofilm reactor involving the treatment of pharmaceutical industry wastewater. The results evaluated for different modeling configurations of varying degrees of complexity illustrate the effectiveness of TS for accurate estimation of kinetic and film thickness model parameters of the biofilm process. The results show that the two-dimensional mathematical model with Edward kinetics (with its optimum parameters as mu(max)rho(s)/Y = 24.57, Ks = 1.352 and Ki = 102.36) and three-parameter film thickness expression (with its estimated parameters as a = 0.289 x 10(-5), b = 1.55 x 10(-4) and c = 15.2 x 10(-6)) better describes the biofilm reactor treating the industry wastewater.
Passalia, Claudio; Alfano, Orlando M. [INTEC - Instituto de Desarrollo Tecnologico para la Industria Quimica, CONICET - UNL, Gueemes 3450, 3000 Santa Fe (Argentina); FICH - Departamento de Medio Ambiente, Facultad de Ingenieria y Ciencias Hidricas, Universidad Nacional del Litoral, Ciudad Universitaria, 3000 Santa Fe (Argentina); Brandi, Rodolfo J., E-mail: rbrandi@santafe-conicet.gov.ar [INTEC - Instituto de Desarrollo Tecnologico para la Industria Quimica, CONICET - UNL, Gueemes 3450, 3000 Santa Fe (Argentina); FICH - Departamento de Medio Ambiente, Facultad de Ingenieria y Ciencias Hidricas, Universidad Nacional del Litoral, Ciudad Universitaria, 3000 Santa Fe (Argentina)
2012-04-15
Highlights: Black-Right-Pointing-Pointer Indoor pollution control via photocatalytic reactors. Black-Right-Pointing-Pointer Scaling-up methodology based on previously determined mechanistic kinetics. Black-Right-Pointing-Pointer Radiation interchange model between catalytic walls using configuration factors. Black-Right-Pointing-Pointer Modeling and experimental validation of a complex geometry photocatalytic reactor. - Abstract: A methodology for modeling photocatalytic reactors for their application in indoor air pollution control is carried out. The methodology implies, firstly, the determination of intrinsic reaction kinetics for the removal of formaldehyde. This is achieved by means of a simple geometry, continuous reactor operating under kinetic control regime and steady state. The kinetic parameters were estimated from experimental data by means of a nonlinear optimization algorithm. The second step was the application of the obtained kinetic parameters to a very different photoreactor configuration. In this case, the reactor is a corrugated wall type using nanosize TiO{sub 2} as catalyst irradiated by UV lamps that provided a spatially uniform radiation field. The radiative transfer within the reactor was modeled through a superficial emission model for the lamps, the ray tracing method and the computation of view factors. The velocity and concentration fields were evaluated by means of a commercial CFD tool (Fluent 12) where the radiation model was introduced externally. The results of the model were compared experimentally in a corrugated wall, bench scale reactor constructed in the laboratory. The overall pollutant conversion showed good agreement between model predictions and experiments, with a root mean square error less than 4%.
Ranganathan, Panneerselvam; Gu, Sai
2016-08-01
The present work concerns with CFD modelling of biomass fast pyrolysis in a fluidised bed reactor. Initially, a study was conducted to understand the hydrodynamics of the fluidised bed reactor by investigating the particle density and size, and gas velocity effect. With the basic understanding of hydrodynamics, the study was further extended to investigate the different kinetic schemes for biomass fast pyrolysis process. The Eulerian-Eulerian approach was used to model the complex multiphase flows in the reactor. The yield of the products from the simulation was compared with the experimental data. A good comparison was obtained between the literature results and CFD simulation. It is also found that CFD prediction with the advanced kinetic scheme is better when compared to other schemes. With the confidence obtained from the CFD models, a parametric study was carried out to study the effect of biomass particle type and size and temperature on the yield of the products.
Kinetic model for torrefaction of wood chips in a pilot-scale continuous reactor
Shang, Lei; Ahrenfeldt, Jesper; Holm, Jens Kai
2014-01-01
accordance with the model data. In an additional step a continuous, pilot scale reactor was built to produce torrefied wood chips in large quantities. The "two-step reaction in series" model was applied to predict the mass yield of the torrefaction reaction. Parameters used for the calculation were......Torrefaction is a mild thermal treatment (200-300 °C) in an inert atmosphere, known to increase the energy density of biomass by evaporation of water and a proportion of the volatiles. In this work a "two-step reaction in series" model was used to describe the thermal degradation kinetics of pine...... the temperature along the reactor and the biomass feeding rate in combination with the kinetic parameters obtained from the tests in the TGA. Together with results from a laboratory scale, batch torrefaction reactor that was used to determine the higher heating value (HHV) and mass loss (y) of the same material...
E. A. Echiegu
2014-01-01
Full Text Available A two-culture dynamic model which incorporated the effects of diurnally cyclic temperature was developed and used to predict the dynamic response of anaerobic reactors operated on dairy manure under two diurnally cyclic temperature ranges of 20-40Â°C and 15-25Â°C which represent the summer and winter in Nigeria. The digesters were operated at various hydraulic retention times and solid concentrations and some useful kinetic parameters were determined. The model predicted biogas production, volatile solid reduction, methane yield and treatment efficiency with reasonable accuracy (R^{2} = 0.70 to 0.90. The model, however, under-predicted the cell mass concentration in the reactor probably because the Volatile Suspended Solid (VSS, which was used as the estimator of the actual cell mass concentration in the reactor, was not a good indicator of the active cell mass concentration in anaerobic reactors operating on dairy manure.
El-Seddik, Mostafa M; Galal, Mona M; Radwan, A G; Abdel-Halim, Hisham S
2016-01-01
This paper addresses a modified kinetic-hydraulic model for up-flow anaerobic sludge blanket (UASB) reactor aimed to treat wastewater of biodegradable organic substrates as acetic acid based on Van der Meer model incorporated with biological granules inclusion. This dynamic model illustrates the biomass kinetic reaction rate for both direct and indirect growth of microorganisms coupled with the amount of biogas produced by methanogenic bacteria in bed and blanket zones of reactor. Moreover, the pH value required for substrate degradation at the peak specific growth rate of bacteria is discussed for Andrews' kinetics. The sensitivity analyses of biomass concentration with respect to fraction of volume of reactor occupied by granules and up-flow velocity are also demonstrated. Furthermore, the modified mass balance equations of reactor are applied during steady state using Newton Raphson technique to obtain a suitable degree of freedom for the modified model matching with the measured results of UASB Sanhour wastewater treatment plant in Fayoum, Egypt.
Experimental and Kinetic Modeling Study of Ethyl Levulinate Oxidation in a Jet-Stirred Reactor
Wang, Jui-Yang
2017-06-01
A jet-stirred reactor was designed and constructed in the Clean Combustion Research Center (CCRC) at King Abdullah University of Science and Technology (KAUST); was validated with n-heptane, iso-octane oxidation and cyclohexene pyrolysis. Different configurations of the setup have been tested to achieve good agreement with results from the literature. Test results of the reactor indicated that installation of a pumping system at the downstream side in the experimental apparatus was necessary to avoid the reoccurrence of reactions in the sampling probe. Experiments in ethyl levulinate oxidation were conducted in the reactor under several equivalence ratios, from 600 to 1000 K, 1 bar and 2 s residence time. Oxygenated species detected included methyl vinyl ketone, levulinic acid and ethyl acrylate. Ethylene, methane, carbon monoxide, hydrogen, oxygen and carbon dioxide were further quantified with a gas chromatography, coupled with a flame ionization detector and a thermal conductivity detector. The ethyl levulinate chemical kinetic model was first developed by Dr. Stephen Dooley, Trinity College Dublin, and simulated under the same conditions, using the Perfect-Stirred Reactor code in Chemkin software. In comparing the simulation results with experimental data, some discrepancies were noted; predictions of ethylene production were not well matched. The kinetic model was improved by updating several classes of reactions: unimolecular decomposition, H-abstraction, C-C and C-O beta-scissions of fuel radicals. The updated model was then compared again with experimental results and good agreement was achieved, proving that the concerted eliminated reaction is crucial for the kinetic mechanism formulation of ethyl levulinate. In addition, primary reaction pathways and sensitivity analysis were performed to describe the role of molecular structure in combustion (800 and 1000 K for ethyl levulinate oxidation in the jet-stirred reactor).
Coskun, T; Kabuk, H A; Varinca, K B; Debik, E; Durak, I; Kavurt, C
2012-10-01
In this study, an upflow anaerobic sludge blanket (UASB) mesophilic reactor was used to remove antibiotic fermentation broth wastewater. The hydraulic retention time was held constant at 13.3 days. The volumetric organic loading value increased from 0.33 to 7.43 kg(COD)m(-3)d(-1) using antibiotic fermentation broth wastewater gradually diluted with various ratios of domestic wastewater. A COD removal efficiency of 95.7% was obtained with a maximum yield of 3,700 L d(-1) methane gas production. The results of the study were interpreted using the modified Stover-Kincannon, first-order, substrate mass balance and Van der Meer and Heertjes kinetic models. The obtained kinetic coefficients showed that antibiotic fermentation broth wastewater can be successfully treated using a UASB reactor while taking COD removal and methane production into account. Copyright © 2012 Elsevier Ltd. All rights reserved.
Kinetic modeling of the photocatalytic degradation of clofibric acid in a slurry reactor.
Manassero, Agustina; Satuf, María Lucila; Alfano, Orlando Mario
2015-01-01
A kinetic study of the photocatalytic degradation of the pharmaceutical clofibric acid is presented. Experiments were carried out under UV radiation employing titanium dioxide in water suspension. The main reaction intermediates were identified and quantified. Intrinsic expressions to represent the kinetics of clofibric acid and the main intermediates were derived. The modeling of the radiation field in the reactor was carried out by Monte Carlo simulation. Experimental runs were performed by varying the catalyst concentration and the incident radiation. Kinetic parameters were estimated from the experiments by applying a non-linear regression procedure. Good agreement was obtained between model predictions and experimental data, with an error of 5.9 % in the estimations of the primary pollutant concentration.
Numerical Solution of Fractional Neutron Point Kinetics Model in Nuclear Reactor
Nowak Tomasz Karol
2014-06-01
Full Text Available This paper presents results concerning solutions of the fractional neutron point kinetics model for a nuclear reactor. Proposed model consists of a bilinear system of fractional and ordinary differential equations. Three methods to solve the model are presented and compared. The first one entails application of discrete Grünwald-Letnikov definition of the fractional derivative in the model. Second involves building an analog scheme in the FOMCON Toolbox in MATLAB environment. Third is the method proposed by Edwards. The impact of selected parameters on the model’s response was examined. The results for typical input were discussed and compared.
Vyawahare, Vishwesh A.; Nataraj, P. S. V.
2013-07-01
In this paper, we report the development and analysis of some novel versions and approximations of the fractional-order (FO) point reactor kinetics model for a nuclear reactor with slab geometry. A systematic development of the FO Inhour equation, Inverse FO point reactor kinetics model, and fractional-order versions of the constant delayed neutron rate approximation model and prompt jump approximation model is presented for the first time (for both one delayed group and six delayed groups). These models evolve from the FO point reactor kinetics model, which has been derived from the FO Neutron Telegraph Equation for the neutron transport considering the subdiffusive neutron transport. Various observations and the analysis results are reported and the corresponding justifications are addressed using the subdiffusive framework for the neutron transport. The FO Inhour equation is found out to be a pseudo-polynomial with its degree depending on the order of the fractional derivative in the FO model. The inverse FO point reactor kinetics model is derived and used to find the reactivity variation required to achieve exponential and sinusoidal power variation in the core. The situation of sudden insertion of negative reactivity is analyzed using the FO constant delayed neutron rate approximation. Use of FO model for representing the prompt jump in reactor power is advocated on the basis of subdiffusion. Comparison with the respective integer-order models is carried out for the practical data. Also, it has been shown analytically that integer-order models are a special case of FO models when the order of time-derivative is one. Development of these FO models plays a crucial role in reactor theory and operation as it is the first step towards achieving the FO control-oriented model for a nuclear reactor. The results presented here form an important step in the efforts to establish a step-by-step and systematic theory for the FO modeling of a nuclear reactor.
无
2007-01-01
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, Km, 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.
Jin, Ren-Cun; Yang, Guang-Feng; Ma, Chun; Zheng, Ping
2011-01-01
The performance of a nitritation inverse turbulent bed (ITB) reactor was tested and the substrate inhibition kinetics characteristics of the reactor were analyzed. The results showed that a rapid reactor startup could be realized within 20 d with a strategy that combined the biofilm attachment method named "precoating carrier treatment" and "rapid suspending sludge discharge", with the feeding strategy named "low strength, high load". When operated at a hydraulic retention time of 3 h and influent NH4(+) -N of 700 mg x L(-1), corresponding to a nitrogen loading rate of 5.60 kg x (m3 x d)(-1), a maximum NH4(+) -N removal rate of 4.25 kg x (m3 x d)(-1) was observed. The maximum NO2(-) -N production rate was as high as 3.70 kg x (m3 x d)(-1). Four inhibition kinetic models (Haldane, Edwards, Aiba and Luong) were analyzed through non-linear regression to represent the inhibitions caused by substrate of nitritation process and the parameters of models were gained, which were r(max) of 1.84 kg x (m3 x d)(-1), K(IH) of 97.4 mg x L(-1) and K(m) of 0.188 mg x L(-1) for Haldane model, and r(max) of 1.83 kg x (m3 x d)(-1) and K(IA) of 114 mg x L(-1) for Aiba model. It was proposed that Haldane and Aiba models well fitted the process data harvested in the ITB reactor.
Modeling of reaction kinetics in bubbling fluidized bed biomass gasification reactor
Thapa, R.K.; Halvorsen, B.M. [Telemark University College, Kjolnes ring 56, P.O. Box 203, 3901 Porsgrunn (Norway); Pfeifer, C. [University of Natural Resources and Life Sciences, Vienna (Austria)
2013-07-01
Bubbling fluidized beds are widely used as biomass gasification reactors as at the biomass gasification plant in Gussing, Austria. The reactor in the plant is a dual circulating bubbling fluidized bed gasification reactor. The plant produces 2MW electricity and 4.5MW heat from the gasification of biomass. Wood chips as biomass and olivine particles as hot bed materials are fluidized with high temperature steam in the reactor. As a result, biomass undergoes endothermic chemical reaction to produce a mixture of combustible gases in addition to some carbon-dioxide (CO2). The combustible gases are mainly hydrogen (H2), carbon monoxide (CO) and methane (CH4). The gas is used to produce electricity and heat via utilization in a gas engine. Alternatively, the gas is further processed for gaseous or liquid fuels, but still on the process of development level. Composition and quality of the gas determine the efficiency of the reactor. A computational model has been developed for the study of reaction kinetics in the gasification rector. The simulation is performed using commercial software Barracuda virtual reactor, VR15. Eulerian-Lagrangian approach in coupling of gas-solid flow has been implemented. Fluid phase is treated with an Eulerian formulation. Discrete phase is treated with a Lagrangian formulation. Particle-particle and particle-wall interactions and inter-phase heat and mass transfer have been taken into account. Series of simulations have been performed to study model prediction of the gas composition. The composition is compared with data from the gasifier at the CHP plant in Güssing, Austria. The model prediction of the composition of gases has good agreements with the result of the operating plant.
Modeling of reaction kinetics in bubbling fluidized bed biomass gasification reactor
R.K. Thapa, C. Pfeifer, B. M. Halvorsen
2014-01-01
Full Text Available Bubbling fluidized beds are widely used as biomass gasification reactors as at the biomass gasification plant in Güssing, Austria. The reactor in the plant is a dual circulating bubbling fluidized bed gasification reactor. The plant produces 2MW electricity and 4.5MW heat from the gasification of biomass. Wood chips as biomass and olivine particles as hot bed materials are fluidized with high temperature steam in the reactor. As a result, biomass undergoes endothermic chemical reaction to produce a mixture of combustible gases in addition to some carbon-dioxide (CO2. The combustible gases are mainly hydrogen (H2, carbon monoxide (CO and methane (CH4. The gas is used to produce electricity and heat via utilization in a gas engine. Alternatively, the gas is further processed for gaseous or liquid fuels, but still on the process of development level. Composition and quality of the gas determine the efficiency of the reactor. A computational model has been developed for the study of reaction kinetics in the gasification rector. The simulation is performed using commercial software Barracuda virtual reactor, VR15. Eulerian-Lagrangian approach in coupling of gas-solid flow has been implemented. Fluid phase is treated with an Eulerian formulation. Discrete phase is treated with a Lagrangian formulation. Particle-particle and particle-wall interactions and inter-phase heat and mass transfer have been taken into account. Series of simulations have been performed to study model prediction of the gas composition. The composition is compared with data from the gasifier at the CHP plant in Güssing, Austria. The model prediction of the composition of gases has good agreements with the result of the operating plant.
Sulfide toxicity kinetics of a uasb reactor
D. R. Paula Jr.
2009-12-01
Full Text Available The effect of sulfide toxicity on kinetic parameters of anaerobic organic matter removal in a UASB (up-flow anaerobic sludge blanket reactor is presented. Two lab-scale UASB reactors (10.5 L were operated continuously during 12 months. The reactors were fed with synthetic wastes prepared daily using glucose, ammonium acetate, methanol and nutrient solution. One of the reactors also received increasing concentrations of sodium sulfide. For both reactors, the flow rate of 16 L.d-1 was held constant throughout the experiment, corresponding to a hydraulic retention time of 15.6 hours. The classic model for non-competitive sulfide inhibition was applied to the experimental data for determining the overall kinetic parameter of specific substrate utilization (q and the sulfide inhibition coefficient (Ki. The application of the kinetic parameters determined allows prediction of methanogenesis inhibition and thus the adoption of operating parameters to minimize sulfide toxicity in UASB reactors.
Abedi-Varaki, Mehdi; Ganjovi, Alireza; Shojaei, Fahimeh; Hassani, Zahra
2015-01-01
In this work, a zero-dimensional kinetics model is used to study the temporal behavior of different species such as charged particles, radicals and excited states inside a Dielectric Barrier Discharge plasma reactor. It is shown that, the reactor significantly reduces the concentration of nitrogen monoxide as an environmental pollutant. After a drastic increase, a decrease in the concentration of the NO2 molecules inside the reactor is seen. Nitrogen monoxide molecules with a very low concentration are produced inside the reactor and its quick conversion to other products is proved. The obtained results are compared with the existing experimental and simulation findings, whenever possible.
Chiapetto, M.; Messina, L.; Becquart, C. S.; Olsson, P.; Malerba, L.
2017-02-01
This work presents a revised set of parameters to be used in an Object kinetic Monte Carlo model to simulate the microstructure evolution under neutron irradiation of reactor pressure vessel steels at the operational temperature of light water reactors (∼300 °C). Within a "grey-alloy" approach, a more physical description than in a previous work is used to translate the effect of Mn and Ni solute atoms on the defect cluster diffusivity reduction. The slowing down of self-interstitial clusters, due to the interaction between solutes and crowdions in Fe is now parameterized using binding energies from the latest DFT calculations and the solute concentration in the matrix from atom-probe experiments. The mobility of vacancy clusters in the presence of Mn and Ni solute atoms was also modified on the basis of recent DFT results, thereby removing some previous approximations. The same set of parameters was seen to predict the correct microstructure evolution for two different types of alloys, under very different irradiation conditions: an Fe-C-MnNi model alloy, neutron irradiated at a relatively high flux, and a high-Mn, high-Ni RPV steel from the Swedish Ringhals reactor surveillance program. In both cases, the predicted self-interstitial loop density matches the experimental solute cluster density, further corroborating the surmise that the MnNi-rich nanofeatures form by solute enrichment of immobilized small interstitial loops, which are invisible to the electron microscope.
Experimental and kinetic modeling study of 3-methylheptane in a jet-stirred reactor
Karsenty, Florent
2012-08-16
Improving the combustion of conventional and alternative fuels in practical applications requires the fundamental understanding of large hydrocarbon combustion chemistry. The focus of the present study is on a high-molecular-weight branched alkane, namely, 3-methylheptane, oxidized in a jet-stirred reactor. This fuel, along with 2-methylheptane, 2,5-dimethylhexane, and n-octane, are candidate surrogate components for conventional diesel fuels derived from petroleum, synthetic Fischer-Tropsch diesel and jet fuels derived from coal, natural gas, and/or biomass, and renewable diesel and jet fuels derived from the thermochemical treatment of bioderived fats and oils. This study presents new experimental results along with a low- and high-temperature chemical kinetic model for the oxidation of 3-methylheptane. The proposed model is validated against these new experimental data from a jet-stirred reactor operated at 10 atm, over the temperature range of 530-1220 K, and for equivalence ratios of 0.5, 1, and 2. Significant effort is placed on the understanding of the effects of methyl substitution on important combustion properties, such as fuel reactivity and species formation. It was found that 3-methylheptane reacts more slowly than 2-methylheptane at both low and high temperatures in the jet-stirred reactor. © 2012 American Chemical Society.
Murcia, M D; Gómez, M; Bastida, J; Hidalgo, A M; Montiel, M C; Ortega, S
2014-08-01
A continuous tank reactor was used to remove 4-chlorophenol from aqueous solutions, using immobilized soybean peroxidase and hydrogen peroxide. The influence of operational variables (enzyme and substrate concentrations and spatial time) on the removal efficiency was studied. By using the kinetic law and the intrinsic kinetic parameters obtained in a previous work with a discontinuous tank reactor, the mass-balance differential equations of the transient state reactor model were solved and the theoretical conversion values were calculated. Several experimental series were used to obtain the values of the remaining model parameters by numerical calculation and using an error minimization algorithm. The model was checked by comparing the results obtained in some experiments (not used for the determination of the parameters) and the theoretical ones. The good concordance between the experimental and calculated conversion values confirmed that the design model can be used to predict the transient behaviour of the reactor.
Generalization of the Analytical Exponential Model for Homogeneous Reactor Kinetics Equations
Abdallah A. Nahla
2012-01-01
Full Text Available Mathematical form for two energy groups of three-dimensional homogeneous reactor kinetics equations and average one group of the precursor concentration of delayed neutrons is presented. This mathematical form is called “two energy groups of the point kinetics equations.” We rewrite two energy groups of the point kinetics equations in the matrix form. Generalization of the analytical exponential model (GAEM is developed for solving two energy groups of the point kinetics equations. The GAEM is based on the eigenvalues and the corresponding eigenvectors of the coefficient matrix. The eigenvalues of the coefficient matrix are calculated numerically using visual FORTRAN code, based on Laguerre’s method, to calculate the roots of an algebraic equation with real coefficients. The eigenvectors of the coefficient matrix are calculated analytically. The results of the GAEM are compared with the traditional methods. These comparisons substantiate the accuracy of the results of the GAEM. In addition, the GAEM is faster than the traditional methods.
Nakisa Yaghobi; Mir Hamid Reza Ghoreishy
2008-01-01
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.
Olivieri, Giuseppe; Russo, Maria Elena; Marzocchella, Antonio; Salatino, Piero
2011-01-01
A mathematical model of an aerobic biofilm reactor is presented to investigate the bifurcational patterns and the dynamical behavior of the reactor as a function of different key operating parameters. Suspended cells and biofilm are assumed to grow according to double limiting kinetics with phenol inhibition (carbon source) and oxygen limitation. The model presented by Russo et al. is extended to embody key features of the phenomenology of the granular-supported biofilm: biofilm growth and detachment, gas-liquid oxygen transport, phenol, and oxygen uptake by both suspended and immobilized cells, and substrate diffusion into the biofilm. Steady-state conditions and stability, and local dynamic behavior have been characterized. The multiplicity of steady states and their stability depend on key operating parameter values (dilution rate, gas-liquid mass transfer coefficient, biofilm detachment rate, and inlet substrate concentration). Small changes in the operating conditions may be coupled with a drastic change of the steady-state scenario with transcritical and saddle-node bifurcations. The relevance of concentration profiles establishing within the biofilm is also addressed. When the oxygen level in the liquid phase is <10% of the saturation level, the biofilm undergoes oxygen starvation and the active biofilm fraction becomes independent of the dilution rate. © 2011 American Institute of Chemical Engineers Biotechnol. Prog., 2011.
Model description and kinetic parameter analysis of MTBE biodegradation in a packed bed reactor
Waul, Christopher Kevin; Arvin, Erik; Schmidt, Jens Ejbye
2008-01-01
A dynamic modeling approach was used to estimate in-situ model parameters, which describe the degradation of methyl tert-butyl ether (MTBE) in a laboratory packed bed reactor. The measured dynamic response of MTBE pulses injected at the reactor's inlet was analyzed by least squares and parameter...
Rocamora, Francisco Dias Jr.; Rosa, Mauricio A. Pinheiro; Braz Filho, Francisco A.; Borges, Eduardo M.; Guimaraes, Lamartine
1998-07-01
The neutron kinetics equations are used to obtain the Zero Power Transfer Function which establishes a relationship between a reactor core reactivity perturbation and the corresponding reactor power response. This transfer function should be coupled with those obtained from the fuel element and coolant thermal-hydraulics models in order to study fast reactor stability 'in the small'. (author)
Favergeon L.
2013-05-01
Full Text Available Understanding the industrial reactors behavior is a difficult task in the case of solid state reactions such as solid-gas reactions. Indeed the solid phase is a granular medium through which circulate gaseous reactants and products. The properties of such a medium are modified in space and time due to reactions occurring at a microscopic scale. The thermodynamic conditions are driven not only by the operating conditions but also by the heat and mass transfers in the reactor. We propose to numerically resolve the thermohydraulic equations combined with kinetic laws which describe the heterogeneous reactions. The major advantage of this approach is due to the large variety of kinetic models of grains transformation (~40 compared to the usual approach, especially in the case of surface nucleation and growth processes which need to quantitatively describe the grain conversion kinetics at a microscopic scale due to nucleation frequency and growth rate laws obtained in separate isothermal and isobaric experiments. The heat and mass transfers terms entering in the balance equations at a macroscopic scale depend on the kinetics evaluated at the microscopic scale. These equations give the temperature and partial pressure in the reactor, which in turn influence the microscopic kinetic behavior.
V. K. Bityukov
2015-01-01
Full Text Available The article is devoted to the mathematical modeling of the kinetics of ethyl benzene dehydrogenation in a two-stage adiabatic reactor with a catalytic bed functioning on continuous technology. The analysis of chemical reactions taking place parallel to the main reaction of styrene formation has been carried out on the basis of which a number of assumptions were made proceeding from which a kinetic scheme describing the mechanism of the chemical reactions during the dehydrogenation process was developed. A mathematical model of the dehydrogenation process, describing the dynamics of chemical reactions taking place in each of the two stages of the reactor block at a constant temperature is developed. The estimation of the rate constants of direct and reverse reactions of each component, formation and exhaustion of the reacted mixture was made. The dynamics of the starting material concentration variations (ethyl benzene batch was obtained as well as styrene formation dynamics and all byproducts of dehydrogenation (benzene, toluene, ethylene, carbon, hydrogen, ect.. The calculated the variations of the component composition of the reaction mixture during its passage through the first and second stages of the reactor showed that the proposed mathematical description adequately reproduces the kinetics of the process under investigation. This demonstrates the advantage of the developed model, as well as loyalty to the values found for the rate constants of reactions, which enable the use of models for calculating the kinetics of ethyl benzene dehydrogenation under nonisothermal mode in order to determine the optimal temperature trajectory of the reactor operation. In the future, it will reduce energy and resource consumption, increase the volume of produced styrene and improve the economic indexes of the process.
Yan, Gang; Xu, Xia; Yao, Lirong; Lu, Liqiao; Zhao, Tingting; Zhang, Wenyi
2011-04-01
As one of the plug-flow reactors, biological aerated filter (BAF) reactor was divided into four sampling sectors to understand the characteristics of elemental nitrogen transformation during the reaction process, and then the different characteristics of elemental nitrogen transformation caused by different NH(3)-N loadings, biological quantities and activities in each section were obtained. The results showed that the total transformation ratio in the nitrifying reactor was more than 90% in the absence of any organic carbon resource, at the same time, more than 65% NH(3)-N in the influent were nitrified at the filter height of 70 cm below under the conditions of the influent runoff 9-19 L/h, the gas-water ratio 4-5:1, the dissolved oxygen 3.0-5.8 mg/L and the NH(3)-N load 0.28-0.48 kg NH(3)-N/m(3) d. On the base of the Eckenfelder mode, the kinetics equation of the NH(3)-N transformation along the reactor was S(e)=S(0) exp(-0.0134D/L(1.2612)).
Tomei, M Concetta; Annesini, M Cristina; Rita, Sara; Daugulis, Andrew J
2008-10-01
The objectives of this work were to demonstrate the potential of a two-phase sequencing batch reactor in degrading xenobiotics and to evaluate the kinetic parameters leading to a mathematical model of the system. 4-Nitrophenol (4NP), a typical representative of substituted phenols, was selected as the target xenobiotic; this compound has never been remediated in a two-phase bioreactor before. Partition tests were conducted to determine the most appropriate partitioning solvent, and among the three investigated solvents (1-undecanol, 2-undecanone and oleyl alcohol), 2-undecanone was chosen because of its favourable partition coefficient and its negligible emulsion-forming tendencies. Moreover, the selected solvent showed satisfactory biocompatibility characteristics with respect to the biomass, with only minor effects on the intrinsic microbial kinetics. Kinetic tests were then performed in a sequencing batch reactor (2-l volume) operated in both conventional one- and two-phase configurations, with the two-phase system showing a significant improvement in the process kinetics in terms of reduced inhibition and increased maximum removal rate. The obtained kinetic parameters suggest that the two-phase sequencing batch system may find full-scale application, as the maximum removal rate k(max) (approximately 3 mg 4NP mgVSS(-1) day(-1)) is of the same order of magnitude of heterotrophic bacteria operating in wastewater treatment plants.
Al Rashidi, Mariam J.; Thion, Sébastien; Togbé, Casimir; Dayma, Guillaume; Mehl, Marco; Dagaut, Philippe; Pitz, William J.; Zádor, Judit; Sarathy, S. Mani
2017-01-01
This study is concerned with the identification and quantification of species generated during the combustion of cyclopentane in a jet stirred reactor (JSR). Experiments were carried out for temperatures between 740 and 1250 K, equivalence ratios from 0.5 to 3.0, and at an operating pressure of 10 atm. The fuel concentration was kept at 0.1% and the residence time of the fuel/O2/N2 mixture was maintained at 0.7 s. The reactant, product, and intermediate species concentration profiles were measured using gas chromatography and Fourier transform infrared spectroscopy. The concentration profiles of cyclopentane indicate inhibition of reactivity between 850–1000 K for φ = 2.0 and φ = 3.0. This behavior is interesting, as it has not been observed previously for other fuel molecules, cyclic or non-cyclic. A kinetic model including both low- and high-temperature reaction pathways was developed and used to simulate the JSR experiments. The pressure-dependent rate coefficients of all relevant reactions lying on the PES of cyclopentyl + O2, as well as the C–C and C–H scission reactions of the cyclopentyl radical were calculated at the UCCSD(T)-F12b/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory. The simulations reproduced the unique reactivity trend of cyclopentane and the measured concentration profiles of intermediate and product species. Sensitivity and reaction path analyses indicate that this reactivity trend may be attributed to differences in the reactivity of allyl radical at different conditions, and it is highly sensitive to the C–C/C–H scission branching ratio of the cyclopentyl radical decomposition.
Catalyst dynamics: consequences for classical kinetic descriptions of reactors
Johannessen, Tue; Larsen, Jane Hvolbæk; Chorkendorff, Ib
2001-01-01
The modelling of catalytic reactions/reactors has undergone great improvements since the introduction of empirical power-law kinetics in chemical reaction engineering and micro-kinetic models based on insight into the nature of elementary steps have appeared for many reactions. However, recent...... of the dynamical behaviour of some catalytic systems and discuss the corresponding Limitations in existing models for catalytic reactions and reactors. Catalytic reactors operated in non-steady-state are becoming more frequent in industry. The additional efforts needed to accurately simulate these types...... of reactors are discussed. Finally, we discuss the role of computational fluid dynamics (CFD) as a tool for detailed simulation of catalytic reactors....
Zbinden, M.; Durbec, V.
1996-12-01
A new concept of industrial wear model adapted to components of nuclear plants is proposed. Its originality is to be supported, on one hand, by experimental results obtained via wear machines of relatively short operational times, and, on the other hand, by the information obtained from the operating feedback over real wear kinetics of the reactors components. The proposed model is illustrated by an example which corresponds to a specific real situation. The determination of the coefficients permitting to cover all assembly of configurations and the validation of the model in these configurations have been the object of the most recent work. (author). 34 refs.
Sepehr Sadighi
2013-12-01
Full Text Available An artificial neural network (ANN and kinetic-based models for a pilot scale vacuum gas oil (VGO hydrocracking plant are presented in this paper. Reported experimental data in the literature were used to develop, train, and check these models. The proposed models are capable of predicting the yield of all main hydrocracking products including dry gas, light naphtha, heavy naphtha, kerosene, diesel, and unconverted VGO (residue. Results showed that kinetic-based and artificial neural models have specific capabilities to predict yield of hydrocracking products. The former is able to accurately predict the yield of lighter products, i.e. light naphtha, heavy naphtha and kerosene. However, ANN model is capable of predicting yields of diesel and residue with higher precision. The comparison shows that the ANN model is superior to the kinetic-base models. © 2013 BCREC UNDIP. All rights reservedReceived: 9th April 2013; Revised: 13rd August 2013; Accepted: 18th August 2013[How to Cite: Sadighi, S., Zahedi, G.R. (2013. Comparison of Kinetic-based and Artificial Neural Network Modeling Methods for a Pilot Scale Vacuum Gas Oil Hydrocracking Reactor. Bulletin of Chemical Reaction Engineering & Catalysis, 8 (2: 125-136. (doi:10.9767/bcrec.8.2.4722.125-136][Permalink/DOI: http://dx.doi.org/10.9767/bcrec.8.2.4722.125-136
Donna Guillen, PhD; Anastasia Gribik; Daniel Ginosar, PhD; Steven P. Antal, PhD
2008-11-01
This paper describes the development of a computational multiphase fluid dynamics (CMFD) model of the Fischer Tropsch (FT) process in a Slurry Bubble Column Reactor (SBCR). The CMFD model is fundamentally based which allows it to be applied to different industrial processes and reactor geometries. The NPHASE CMFD solver [1] is used as the robust computational platform. Results from the CMFD model include gas distribution, species concentration profiles, and local temperatures within the SBCR. This type of model can provide valuable information for process design, operations and troubleshooting of FT plants. An ensemble-averaged, turbulent, multi-fluid solution algorithm for the multiphase, reacting flow with heat transfer was employed. Mechanistic models applicable to churn turbulent flow have been developed to provide a fundamentally based closure set for the equations. In this four-field model formulation, two of the fields are used to track the gas phase (i.e., small spherical and large slug/cap bubbles), and the other two fields are used for the liquid and catalyst particles. Reaction kinetics for a cobalt catalyst is based upon values reported in the published literature. An initial, reaction kinetics model has been developed and exercised to demonstrate viability of the overall solution scheme. The model will continue to be developed with improved physics added in stages.
Donna Guillen, PhD; Anastasia Gribik; Daniel Ginosar, PhD; Steven P. Antal, PhD
2008-11-01
This paper describes the development of a computational multiphase fluid dynamics (CMFD) model of the Fischer Tropsch (FT) process in a Slurry Bubble Column Reactor (SBCR). The CMFD model is fundamentally based which allows it to be applied to different industrial processes and reactor geometries. The NPHASE CMFD solver [1] is used as the robust computational platform. Results from the CMFD model include gas distribution, species concentration profiles, and local temperatures within the SBCR. This type of model can provide valuable information for process design, operations and troubleshooting of FT plants. An ensemble-averaged, turbulent, multi-fluid solution algorithm for the multiphase, reacting flow with heat transfer was employed. Mechanistic models applicable to churn turbulent flow have been developed to provide a fundamentally based closure set for the equations. In this four-field model formulation, two of the fields are used to track the gas phase (i.e., small spherical and large slug/cap bubbles), and the other two fields are used for the liquid and catalyst particles. Reaction kinetics for a cobalt catalyst is based upon values reported in the published literature. An initial, reaction kinetics model has been developed and exercised to demonstrate viability of the overall solution scheme. The model will continue to be developed with improved physics added in stages.
A multigrid method applied to reactor kinetics
Nguyen, T.S
2006-07-01
The control and safety analysis of a nuclear reactor strongly relies on numerical simulation of reactor dynamics, in which the neutronics computation is one of the most important tasks. It is necessary to utilize a full three-dimensional model of neutron kinetics for satisfactory results but this requires an extensive computation. The purpose of this research is to explore an efficient method for accurate solution of the spatial neutron kinetics problem. The kinetics of neutrons in a nuclear reactor of practical interest is adequately represented by the few-group diffusion equations with delayed neutron effects taken into account. For solving such a space-time equation system, finite difference methods, though the simplest, must work with a very fine-mesh grid, resulting in an extremely large algebraic system whose solution by basic numerical methods encounters inefficiency. Coarse-mesh methods increase computational efficiency by reducing the number of discretized equations. However, by adding more complexity and limitations, the coarse-mesh computation is still rather time-consuming. Multigrid methods may provide an optimal solution for a large, sparse algebraic system arising from discretization of a partial differential equation or system but have not found many applications in reactor physics due to inherent difficulties. In this research, a finite difference method is used for discretization of the kinetics equations and a multigrid solver is developed to solve the discretized equation system. The Additive Correction Multigrid, the simplest and cheapest method in the multigrid family, is used for grid coarsening, allowing for reaching the coarsest grid without any difficulties. By avoiding the singularity and indefiniteness of the discretized system, the Red-Black Gauss-Seidel method is suited for multigrid smoothing and favours an implementation of parallel computation. Numerical experiments show that our multigrid solver is not only much faster than any
Reis, Patricia A.L.; Costa, Antonella L.; Hamers, Adolfo R.; Pereira, Claubia; Rodrigues, Thiago D.A.; Mantecon, Javier G.; Veloso, Maria A.F., E-mail: patricialire@yahoo.com.br, E-mail: antonella@nuclear.ufmg.br, E-mail: adolforomerohamers@hotmail.com, E-mail: claubia@nuclear.ufmg.br, E-mail: thiagodanielbh@gmail.com, E-mail: mantecon1987@gmail.com, E-mail: dora@nuclear.ufmg.br [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Departamento de Engenharia Nuclear; Instituto Nacional de Ciencias e Tecnologia de Reatores Nucleares Inovadores (INCT/CNPq), Belo Horizonte (Brazil); Miro, Rafael; Verdu, Gumersindo, E-mail: rmiro@iqn.upv.es, E-mail: gverdu@iqn.upv.es [Universidad Politecnica de Valencia (Spain). Departamento de Ingenieria Quimica y Nuclear
2015-07-01
The computational advances observed in the last two decades have been provided direct impact on the researches related to nuclear simulations, which use several types of computer codes, including coupled between them, allowing representing with very accuracy the behavior of nuclear plants. Studies of complex scenarios in nuclear reactors have been improved by the use of thermal-hydraulic (TH) and neutron kinetics (NK) coupled codes. This technique consists in incorporating three-dimensional (3D) neutron modeling of the reactor core into codes, mainly to simulate transients that involve asymmetric core spatial power distributions and strong feedback effects between neutronics and reactor thermal-hydraulics. Therefore, this work presents preliminary results of TH RELAP5 and the NK PARCS calculations applied to model of the Angra 2 reactor. The WIMSD-5B code has been used to generate the macroscopic cross sections used in the NK code. The results obtained are satisfactory and represent important part of the development of this methodology. The next step is to couple the codes. (author)
Hashemi, Hamid; Christensen, Jakob Munkholt; Glarborg, Peter
A series of experimental and numerical investigations into hydrogen oxidation at high pressures and intermediate temperatures has been conducted. The experiments were carried out in a high pressure laminar flow reactor at 50 bar pressure and a temperature range of 600–900 K. The equivalence ratio......, ignition occurs at the temperature of 775–800 K. In general, the present model provides a good agreement with the measurements in the flow reactor and with recent data on laminar burning velocity and ignition delay time.......A series of experimental and numerical investigations into hydrogen oxidation at high pressures and intermediate temperatures has been conducted. The experiments were carried out in a high pressure laminar flow reactor at 50 bar pressure and a temperature range of 600–900 K. The equivalence ratio......, the mechanism is used to simulate published data on ignition delay time and laminar burning velocity of hydrogen. The flow reactor results show that at reducing, stoichiometric, and oxidizing conditions, conversion starts at temperatures of 750–775 K, 800–825 K, and 800–825 K, respectively. In oxygen atmosphere...
Combustion of n-heptane in a shock tube and in a stirred reactor: A detailed kinetic modeling study
Gaffuri, P.; Curran, H.J.; Pitz, W.J.; Westbrook, C.K.
1995-04-13
A detailed chemical kinetic reaction mechanism is used to study the oxidation of n-heptane under several classes of conditions. Experimental results from ignition behind reflected shock waves and in a rapid compression machine were used to develop and validate the reaction mechanism at relatively high temperatures, while data from a continuously stirred tank reactor (cstr) were used to refine the low temperature portions of the reaction mechanism. In addition to the detailed kinetic modeling, a global or lumped kinetic mechanism was used to study the same experimental results. The lumped model was able to identify key reactions and reaction paths that were most sensitive in each experimental regime and provide important guidance for the detailed modeling effort. In each set of experiments, a region of negative temperature coefficient (NTC) was observed. Variation in pressure from 5 to 40 bars were found to change the temperature range over which the NTC region occurred. Both the lumped and detailed kinetic models reproduced the measured results in each type of experiments, including the features of the NTC region, and the specific elementary reactions and reaction paths responsible for this behavior were identified and rate expressions for these reactions were determined.
Gonnelli, Eduardo; Diniz, Ricardo
2014-11-01
This is a complementary work about the behavior analysis of the neutron lifetimes that was developed in the IPEN/MB-01 nuclear reactor facility. The macroscopic neutron noise technique was experimentally employed using pulse mode detectors for two stages of control rods insertion, where a total of twenty levels of subcriticality have been carried out. It was also considered that the neutron reflector density was treated as an additional group of delayed neutrons, being a sophisticated approach in the two-region kinetic theoretical model.
Ngo, Thanh-An; Kim, Jinsoo; Kim, Seung-Soo
2011-03-01
In this study, fast pyrolysis of palm kernel cake (PKC) was carried out in a closed-tubular reactor over a temperature range of 550 to 750°C with various retention times. The pyrolyzing gas products mainly included CO, CO(2), and light hydrocarbons; it is noted that no hydrogen was detected in the product. In order to investigate the reaction pathway, the kinetic lump model of Liden was applied to verify and calculate all rate constants. The results obtained at different temperatures indicated that the rate constant increased with pyrolysis temperature. Furthermore, the experimental results were in good agreement with the proposed mechanism.
Modeling of kinetics of Cr(VI) sorption onto grape stalk waste in a stirred batch reactor.
Escudero, Carlos; Fiol, Nuria; Poch, Jordi; Villaescusa, Isabel
2009-10-15
Recently, Cr(VI) removal by grape stalks has been postulated to follow two mechanisms, adsorption and reduction to trivalent chromium. Nevertheless, the rate at which both processes take place and the possible simultaneity of both processes has not been investigated. In this work, kinetics of Cr(VI) sorption onto grape stalk waste has been studied. Experiments were carried out at different temperatures but at a constant pH (3+/-0.1) in a stirred batch reactor. Results showed that three steps take place in the process of Cr(VI) sorption onto grape stalk waste: Cr(VI) sorption, Cr(VI) reduction to Cr(III) and the adsorption of the formed Cr(III). Taking into account the evidences above mentioned, a model has been developed to predict Cr(VI) sorption on grape stalks on the basis of (i) irreversible reduction of Cr(VI) to Cr(III) reaction, whose reaction rate is assumed to be proportional to the Cr(VI) concentration in solution and (ii) adsorption and desorption of Cr(VI) and formed Cr(III) assuming that all the processes follow Langmuir type kinetics. The proposed model fits successfully the kinetic data obtained at different temperatures and describes the kinetics profile of total, hexavalent and trivalent chromium. The proposed model would be helpful for researchers in the field of Cr(VI) biosorption to design and predict the performance of sorption processes.
Colina-Márquez, Jose; Machuca-Martínez, Fiderman; Li Puma, Gianluca
2009-12-01
The six-flux absorption-scattering model (SFM) of the radiation field in the photoreactor, combined with reaction kinetics and fluid-dynamic models, has proved to be suitable to describe the degradation of water pollutants in heterogeneous photocatalytic reactors, combining simplicity and accuracy. In this study, the above approach was extended to model the photocatalytic mineralization of a commercial herbicides mixture (2,4-D, diuron, and ametryne used in Colombian sugar cane crops) in a solar, pilot-scale, compound parabolic collector (CPC) photoreactor using a slurry suspension of TiO(2). The ray-tracing technique was used jointly with the SFM to determine the direction of both the direct and diffuse solar photon fluxes and the spatial profile of the local volumetric rate of photon absorption (LVRPA) in the CPC reactor. Herbicides mineralization kinetics with explicit photon absorption effects were utilized to remove the dependence of the observed rate constants from the reactor geometry and radiation field in the photoreactor. The results showed that the overall model fitted the experimental data of herbicides mineralization in the solar CPC reactor satisfactorily for both cloudy and sunny days. Using the above approach kinetic parameters independent of the radiation field in the reactor can be estimated directly from the results of experiments carried out in a solar CPC reactor. The SFM combined with reaction kinetics and fluid-dynamic models proved to be a simple, but reliable model, for solar photocatalytic applications.
Elk, E.P. van; Borman, P.C.; Kuipers, J.A.M.; Versteeg, G.F.
2001-01-01
On behalf of the development of new hydroformylation reactors, a research project was initiated to examine the dynamics of hydroformylation processes. The current paper presents the results of applying the rigorous reactor model and the approximate reactor model on a new, to be developed, hydroformy
Kwon, Y. M.; Jeong, H. Y.; Lee, Y. B.; Sim, Y. S
2005-11-15
The reactivity feedback effect of metallic fuel is determined by the fuel burnup characteristics, the configuration of core and fuel assembly, and the complicated interaction between the fuel assembly and core internal structures. Currently, a quite simple evaluation model is frequently applied for the calculation of reactivity feedback. The simple model usually induces some over-conservatism to compensate the simplification, which is an obstacle to take advantage of the positive characteristics of metallic fuel over the oxide fuel. Therefore, to develop a detailed reactivity feedback model and to remove the over-conservatism in the existing simple model would be the foundation to strengthen the economic and operational competitiveness of a liquid metal-cooled fast reactor. In the present study, the plan for the development of the detailed reactivity feedback model and the methodology to combine the spatial kinetics code with the thermal-hydraulic code have been set up, which are two prerequisites for the evaluation of the detailed reactivity feedback effect. The proposed detailed model is expected to be developed in short-term, thus, easily implemented in the SSC-K code. The development of the spatial kinetics code and the merging it to the detailed thermal-hydraulics code would be achieved in long-term, but finally minimize the uncertainty in the reactivity feedback evaluation by including the detailed thermal-hydraulic information in the reactivity calculation.
Yongfeng Zhang; Pritam Chakraborty; S. Bulent Biner
2013-09-01
The principle work at the atomic scale is to develop a predictive quantitative model for the microstructure evolution of RPV steels under thermal aging and neutron radiation. We have developed an AKMC method for the precipitation kinetics in bcc-Fe, with Cu, Ni, Mn and Si being the alloying elements. In addition, we used MD simulations to provide input parameters (if not available in literature). MMC simulations were also carried out to explore the possible segregation/precipitation morphologies at the lattice defects. First we briefly describe each of the simulation algorithms, then will present our results.
Aparna Sarkar
2015-01-01
Full Text Available Newspaper waste was pyrolysed in a 50 mm diameter and 640 mm long reactor placed in a packed bed pyrolyser from 573 K to 1173 K in nitrogen atmosphere to obtain char and pyro-oil. The newspaper sample was also pyrolysed in a thermogravimetric analyser (TGA under the same experimental conditions. The pyrolysis rate of newspaper was observed to decelerate above 673 K. A deactivation model has been attempted to explain this behaviour. The parameters of kinetic model of the reactions have been determined in the temperature range under study. The kinetic rate constants of volatile and char have been determined in the temperature range under study. The activation energies 25.69 KJ/mol, 27.73 KJ/mol, 20.73 KJ/mol and preexponential factors 7.69 min−1, 8.09 min−1, 0.853 min−1 of all products (solid reactant, volatile, and char have been determined, respectively. A deactivation model for pyrolysis of newspaper has been developed under the present study. The char and pyro-oil obtained at different pyrolysis temperatures have been characterized. The FT-IR analyses of pyro-oil have been done. The higher heating values of both pyro-products have been determined.
Animal Guts as Ideal Reactors: An Open-Ended Project for a Course in Kinetics and Reactor Design.
Carlson, Eric D.; Gast, Alice P.
1998-01-01
Presents an open-ended project tailored for a senior kinetics and reactor design course in which basic reactor design equations are used to model the digestive systems of several animals. Describes the assignment as well as the results. (DDR)
Nopharatana, Annop; Pullammanappallil, Pratap C; Clarke, William P
2007-01-01
A series of batch, slurry anaerobic digestion experiments were performed where the soluble and insoluble fractions, and unwashed MSW were separately digested in a 200l stirred stainless steel vessel at a pH of 7.2 and a temperature of 38 degrees C. It was found that 7% of the total MSW COD was readily soluble, of which 80% was converted to biogas; 50% of the insoluble fraction was solubilised, of this only 80% was converted to biogas. The rate of digesting the insoluble fraction was about four times slower than the rate of digesting the soluble fraction; 48% of the total COD was converted to biogas and 40% of the total nitrogen was converted to ammonia. Soluble and insoluble fractions were broken down simultaneously. The minimum time to convert 95% of the degradable fraction to biogas was 20 days. The lag phase for the degradation of insoluble fraction of MSW can be overcome by acclimatising the culture with the soluble fraction. The rate of digestion and the methane yield was not affected by particle size (within the range of 2-50mm). A dynamic model was developed to describe batch digestion of MSW. The parameters of the model were estimated using data from the separate digestion of soluble and insoluble fractions and validated against data from the digestion of unwashed MSW. Trends in the specific aceticlastic and formate-utilising methanogenic activity were used to estimate initial methanogenic biomass concentration and bacterial death rate coefficient. The kinetics of hydrolysis of insoluble fraction could be adequately described by a Contois equation and the kinetics of acidogenesis, and aceticlastic and hydrogen utilising methanogenesis by Monod equations.
Messina, Luca; Olsson, Paer [KTH Royal Institute of Technology, Stockholm (Sweden); Chiapetto, Monica [SCK - CEN, Nuclear Materials Science Institute, Mol (Belgium); Unite Materiaux et Transformations (UMET), UMR 8207, Universite de Lille 1, ENSCL, Villeneuve d' Ascq (France); Becquart, Charlotte S. [Unite Materiaux et Transformations (UMET), UMR 8207, Universite de Lille 1, ENSCL, Villeneuve d' Ascq (France); Malerba, Lorenzo [SCK - CEN, Nuclear Materials Science Institute, Mol (Belgium)
2016-11-15
This work presents a full object kinetic Monte Carlo framework for the simulation of the microstructure evolution of reactor pressure vessel (RPV) steels. The model pursues a ''gray-alloy'' approach, where the effect of solute atoms is seen exclusively as a reduction of the mobility of defect clusters. The same set of parameters yields a satisfactory evolution for two different types of alloys, in very different irradiation conditions: an Fe-C-MnNi model alloy (high flux) and a high-Mn, high-Ni RPV steel (low flux). A satisfactory match with the experimental characterizations is obtained only if assuming a substantial immobilization of vacancy clusters due to solute atoms, which is here verified by means of independent atomistic kinetic Monte Carlo simulations. The microstructure evolution of the two alloys is strongly affected by the dose rate; a predominance of single defects and small defect clusters is observed at low dose rates, whereas larger defect clusters appear at high dose rates. In both cases, the predicted density of interstitial loops matches the experimental solute-cluster density, suggesting that the MnNi-rich nanofeatures might form as a consequence of solute enrichment on immobilized small interstitial loops, which are invisible to the electron microscope. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Nuclear reactor kinetics and plant control
Oka, Yoshiaki
2013-01-01
Understanding time-dependent behaviors of nuclear reactors and the methods of their control is essential to the operation and safety of nuclear power plants. This book provides graduate students, researchers, and engineers in nuclear engineering comprehensive information on both the fundamental theory of nuclear reactor kinetics and control and the state-of-the-art practice in actual plants, as well as the idea of how to bridge the two. The first part focuses on understanding fundamental nuclear kinetics. It introduces delayed neutrons, fission chain reactions, point kinetics theory, reactivit
Introduction to the neutron kinetics of nuclear power reactors
Tyror, J G; Grant, P J
2013-01-01
An Introduction to the Neutron Kinetics of Nuclear Power Reactors introduces the reader to the neutron kinetics of nuclear power reactors. Topics covered include the neutron physics of reactor kinetics, feedback effects, water-moderated reactors, fast reactors, and methods of plant control. The reactor transients following faults are also discussed, along with the use of computers in the study of power reactor kinetics. This book is comprised of eight chapters and begins with an overview of the reactor physics characteristics of a nuclear power reactor and their influence on system design and
Catalyst dynamics: consequences for classical kinetic descriptions of reactors
Johannessen, Tue; Larsen, Jane Hvolbæk; Chorkendorff, Ib
2001-01-01
The modelling of catalytic reactions/reactors has undergone great improvements since the introduction of empirical power-law kinetics in chemical reaction engineering and micro-kinetic models based on insight into the nature of elementary steps have appeared for many reactions. However, recent...... of the dynamical behaviour of some catalytic systems and discuss the corresponding Limitations in existing models for catalytic reactions and reactors. Catalytic reactors operated in non-steady-state are becoming more frequent in industry. The additional efforts needed to accurately simulate these types...... in situ studies and surface science investigations has brought added attention to the fact that catalysts may behave in a dynamic manner and reconstruct depending on the reaction conditions. This feature severely limits traditional kinetic descriptions. In the present paper, we present examples...
Power distribution control of CANDU reactors based on modal representation of reactor kinetics
Xia, Lingzhi, E-mail: lxia4@uwo.ca [Department of Electrical and Computer Engineering, The University of Western Ontario, London, Ontario N6A 5B9 (Canada); Jiang, Jin, E-mail: jjiang@eng.uwo.ca [Department of Electrical and Computer Engineering, The University of Western Ontario, London, Ontario N6A 5B9 (Canada); Luxat, John C., E-mail: luxatj@mcmaster.ca [Department of Engineering Physics, McMaster University, Hamilton, Ontario L8S 4L7 (Canada)
2014-10-15
Highlights: • Linearization of the modal synthesis model of neutronic kinetic equations for CANDU reactors. • Validation of the linearized dynamic model through closed-loop simulations by using the reactor regulating system. • Design of a LQR state feedback controller for CANDU core power distribution control. • Comparison of the results of this new controller against those of the conventional reactor regulation system. - Abstract: Modal synthesis representation of a neutronic kinetic model for a CANDU reactor core has been utilized in the analysis and synthesis for reactor control systems. Among all the mode shapes, the fundamental mode of the power distribution, which also coincides with the desired reactor power distribution during operation, is used in the control system design. The nonlinear modal models are linearized around desired operating points. Based on the linearized model, linear quadratic regulator (LQR) control approach is used to synthesize a state feedback controller. The performance of this controller has been evaluated by using the original nonlinear models under load-following conditions. It has been demonstrated that the proposed reactor control system can produce more uniform power distribution than the traditional reactor regulation systems (RRS); in particular, it is more effective in compensating the Xenon induced transients.
Kinetics for a membrane reactor reducing perchlorate.
Padhye, Lokesh; Rainwater, Ken; Jackson, W Andrew; Morse, Audra
2007-02-01
The major objectives of this work were to operate and construct an autohydrogenotrophic reactor and estimate perchlorate degradation kinetics. The results show that autohydrogenotrophic bacteria were cultured in the reactor and capable of removing 3.6 mg/d of perchlorate in the presence of excess hydrogen (99% removal). The reactor was successful in treating the average influent perchlorate concentration of 532 microg/L to the level of 3 microg/L. A first-order relationship was obtained between the concentration of active biomass in the reactor and the hydraulic retention time for the given amount of substrate. During the kinetic loading study, perchlorate removal ranged from 100 to 50%. The kinetic rate of perchlorate degradation observed in this study was 1.62 hr(-1). The significant degradation of perchlorate in these samples indicates the ubiquity of perchlorate-reducing organisms. Additionally, nitrate was simultaneously removed during water treatment (greater than 90% removal). Because of the excess levels of hydrogen, simultaneous removal of nitrate was not believed to significantly affect perchlorate removal. The area of concern was the lack of complete control over biological treatment. The growth of sulfate-reducing organisms in the reactor negatively affected perchlorate removal efficiency. There were no significant effects observed on the dissolved organic carbon and total suspended solids concentration of the effluent, suggesting that the treatment did not produce a large amount of biomass washout.
Reaction kinetic analysis of reactor surveillance data
Yoshiie, T.; Kinomura, A.; Nagai, Y.
2017-02-01
In the reactor pressure vessel surveillance data of a European-type pressurized water reactor (low-Cu steel), it was found that the concentration of matrix defects was very high, and a large number of precipitates existed. In this study, defect structure evolution obtained from surveillance data was simulated by reaction kinetic analysis using 15 rate equations. The saturation of precipitation and the growth of loops were simulated, but it was not possible to explain the increase in DBTT on the basis of the defect structures. The sub-grain boundary segregation of solutes was discussed for the origin of the DBTT increase.
CFD Modeling of Flow and Ion Exchange Kinetics in a Rotating Bed Reactor System
Larsson, Hilde Kristina; Schjøtt Andersen, Patrick Alexander; Byström, Emil
2017-01-01
be achieved by making the baffles deeper. Two-phase simulations were performed, which managed to reproduce the deflection of the gas–liquid interface in an unbaffled system. A chemical reaction was implemented in the model, describing the ion-exchange phenomena in the porous material using four different...
Wols, B A; Harmsen, D J H; Wanders-Dijk, J; Beerendonk, E F; Hofman-Caris, C H M
2015-05-15
UV/H2O2 treatment is a well-established technique to degrade organic micropollutants. A CFD model in combination with an advanced kinetic model is presented to predict the degradation of organic micropollutants in UV (LP)/H2O2 reactors, accounting for the hydraulics, fluence rate, complex (photo)chemical reactions in the water matrix and the interactions between these processes. The model incorporates compound degradation by means of direct UV photolysis, OH radical and carbonate radical reactions. Measurements of pharmaceutical degradations in pilot-scale UV/H2O2 reactors are presented under different operating conditions. A comparison between measured and modeled degradation for a group of 35 pharmaceuticals resulted in good model predictions for most of the compounds. The research also shows that the degradation of organic micropollutants can be dependent on temperature, which is relevant for full-scale installations that are operated at different temperatures over the year.
Kinetics of biodegradation of phenolic wastewater in a biofilm reactor.
Lin, Yen-Hui; Hsien, Tzu-Yang
2009-01-01
This work presents a mathematical model to describe the biodegradation of phenolic wastewater in a fixed-biofilm process. The model incorporates diffusive mass transport and Haldane kinetics mechanisms. The model was solved using a combination of the orthogonal collocation method and Gear's method. A laboratory-scale column reactor was employed to verify the model. Batch kinetic tests were conducted independently to determine biokinetic parameters for the model simulation with the initial biofilm thickness assumed. The model simulated the phenol effluent concentration results well. Removal efficiency for phenol was approximately 94-96.5% for different hydraulic retention times at a steady-state condition. Model simulations results are in agreement with experimental results. The approaches of model and experiments presented in this paper could be used to design a pilot-scale or full-scale fixed-biofilm reactor system for the biodegradation of phenolic wastewater from petrochemical and oil refining plants.
Anastasia Gribik; Doona Guillen, PhD; Daniel Ginosar, PhD
2008-09-01
Currently multi-tubular fixed bed reactors, fluidized bed reactors, and slurry bubble column reactors (SBCRs) are used in commercial Fischer Tropsch (FT) synthesis. There are a number of advantages of the SBCR compared to fixed and fluidized bed reactors. The main advantage of the SBCR is that temperature control and heat recovery are more easily achieved. The SBCR is a multiphase chemical reactor where a synthesis gas, comprised mainly of H2 and CO, is bubbled through a liquid hydrocarbon wax containing solid catalyst particles to produce specialty chemicals, lubricants, or fuels. The FT synthesis reaction is the polymerization of methylene groups [-(CH2)-] forming mainly linear alkanes and alkenes, ranging from methane to high molecular weight waxes. The Idaho National Laboratory is developing a computational multiphase fluid dynamics (CMFD) model of the FT process in a SBCR. This paper discusses the incorporation of absorption and reaction kinetics into the current hydrodynamic model. A phased approach for incorporation of the reaction kinetics into a CMFD model is presented here. Initially, a simple kinetic model is coupled to the hydrodynamic model, with increasing levels of complexity added in stages. The first phase of the model includes incorporation of the absorption of gas species from both large and small bubbles into the bulk liquid phase. The driving force for the gas across the gas liquid interface into the bulk liquid is dependent upon the interfacial gas concentration in both small and large bubbles. However, because it is difficult to measure the concentration at the gas-liquid interface, coefficients for convective mass transfer have been developed for the overall driving force between the bulk concentrations in the gas and liquid phases. It is assumed that there are no temperature effects from mass transfer of the gas phases to the bulk liquid phase, since there are only small amounts of dissolved gas in the liquid phase. The product from the
Eibes, G; Moreira, M T; Feijoo, G; Lema, J M
2008-07-01
Polycyclic aromatic hydrocarbons (PAHs) are toxic compounds presenting low water solubility and high hydrophobicity, which greatly hampers their natural biodegradation. The enzymatic degradation of a model compound, anthracene, was evaluated in presence of a miscible solvent for an increased solubility. Manganese peroxidase, a ligninolytic enzyme from white-rot fungi, was used as biocatalyst in a medium containing acetone. The kinetic parameters of the enzymatic degradation of anthracene, obtained from fed-batch experiments, were applied to model the operation of a continuous reactor. Kinetics comprised a Michaelis-Menten equation, modified with an autocatalytic term, assumed to the effect of quinones acting as electron carriers, and a logistic function related to enzyme activity. The continuous reactor has been operated for 108 h, attaining a 90% of anthracene degradation, which demonstrated the feasibility of the system for its application in the removal of poorly soluble compounds. The model of this reactor permitted to predict accurately anthracene degradation in different conditions, such as external addition of anthraquinone and different enzymatic activities.
A comparative study of kinetics of nuclear reactors
Obaidurrahman Khalilurrahman
2009-01-01
Full Text Available The paper deals with the study of reactivity initiated transients to investigate major differences in the kinetics behavior of various reactor systems under different operating conditions. The article also states guidelines to determine the safety limits on reactivity insertion rates. Three systems, light water reactors (pressurized water reactors, heavy water reactors (pressurized heavy water reactors, and fast breeder reactors are considered for the sake of analysis. The upper safe limits for reactivity insertion rate in these reactor systems are determined. The analyses of transients are performed by a point kinetics computer code, PKOK. A simple but accurate method for accounting total reactivity feedback in kinetics calculations is suggested and used. Parameters governing the kinetics behavior of the core are studied under different core states. A few guidelines are discussed to project the possible kinetics trends in the next generation reactors.
Hamidouche, T., E-mail: t.hamidouche@crna.d [Division de l' Environnement, de la Surete et des Dechets Radioactifs, Centre de Recherche Nucleaire d' Alger, 02 Boulevard Frantz Fanon, BP 399 Alger RP (Algeria); Bousbia-Salah, A. [DIMNP - University of Pisa, Via Diotisalvi 02, 56126 Pisa (Italy)
2010-03-15
The current study emphasizes an aspect related to the assessment of a model embedded in a computer code. The study concerns more particularly the point neutron kinetics model of the RELAP5/Mod3 code which is worldwide used. The model is assessed against positive reactivity insertion transient taking into account calculations involving thermal-hydraulic feedback as well as transients with no feedback effects. It was concluded that the RELAP5 point kinetics model provides unphysical power evolution trends due most probably to a bug during the programming process.
Numerical simulations of subcritical reactor kinetics in thermal hydraulic transient phases
Yoo, J.; Park, W. S. [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1998-12-31
A subcritical reactor driven by a linear proton accelerator has been considered as a nuclear waste incinerator at Korea Atomic Energy Research Institute (KAERI). Since the multiplication factor of a subcritical reactor is less than unity, to compensate exponentially decreasing fission neutrons, external neutrons form spallation reactions are essentially required for operating the reactor in its steady state. Furthermore, the profile of accelerator beam currents is very important in controlling a subcritical reactor, because the reactor power varies in accordance to the profile of external neutrons. We have developed a code system to find numerical solutions of reactor kinetics equations, which are the simplest dynamic model for controlling reactors. In a due course of our previous numerical study of point kinetics equations for critical reactors, however, we learned that the same code system can be used in studying dynamic behavior of the subcritical reactor. Our major motivation of this paper is to investigate responses of subcritical reactors for small changes in thermal hydraulic parameters. Building a thermal hydraulic model for the subcritical reactor dynamics, we performed numerical simulations for dynamic responses of the reactor based on point kinetics equations with a source term. Linearizing a set of coupled differential equations for reactor responses, we focus our research interest on dynamic responses of the reactor to variations of the thermal hydraulic parameters in transient phases. 5 refs., 8 figs. (Author)
Kinetics of thermophilic anaerobes in fixed-bed reactors.
Perez, M; Romero, L I; Sales, D
2001-08-01
The main objective of this study is to estimate growth kinetic constants and the concentration of "active" attached biomass in two anaerobic thermophilic reactors which contain different initial sizes of immobilized anaerobic mixed cultures and decompose distillery wastewater. This paper studies the substrate decomposition in two lab-scale fixed-bed reactors operating at batch conditions with corrugated tubes as support media. It can be demonstrated that high micro-organisms-substrate ratios favor the degradation activity of the different anaerobic cultures, allowing the stable operation without lag-phases and giving better quality in effluent. The kinetic parameters obtained--maximum specific growth rates (mu(max)), non-biodegradable substrate (S(NB)) and "active or viable biomass" concentrations (X(V0))--were obtained by applying the Romero kinetic model [L.I. Romero, 1991. Desarrollo de un modelo matemático general para los procesos fermentativos, Cinética de la degradación anaerobia, Ph.D. Thesis, University of Cádiz (Spain), Serv. Pub. Univ. Cádiz], with COD as substrate and methane (CH4) as the main product of the anaerobic process. This method is suitable to calculate and to differentiate the main kinetic parameters of both the total anaerobic mixed culture and the methanogenic population. Comparison of experimental measured concentration of volatile attached solids (VS(att)) in both reactors with the estimated "active" biomass concentrations obtained by applying Romero kinetic model [L.I. Romero, 1991. Desarrollo de un modelo matemático general para los procesos fermentativos, Cinética de la degradación anaerobia, Ph.D. Thesis, University of Cádiz (Spain), Serv. Pub. Univ. Cádiz] shows that a large amount of inert matter is present in the fixed-bed reactor.
Faridnasr, Maryam; Ghanbari, Bastam; Sassani, Ardavan
2016-05-01
A novel approach was applied for optimization of a moving-bed biofilm sequencing batch reactor (MBSBR) to treat sugar-industry wastewater (BOD5=500-2500 and COD=750-3750 mg/L) at 2-4 h of cycle time (CT). Although the experimental data showed that MBSBR reached high BOD5 and COD removal performances, it failed to achieve the standard limits at the mentioned CTs. Thus, optimization of the reactor was rendered by kinetic computational modeling and using statistical error indicator normalized root mean square error (NRMSE). The results of NRMSE revealed that Stover-Kincannon (error=6.40%) and Grau (error=6.15%) models provide better fits to the experimental data and may be used for CT optimization in the reactor. The models predicted required CTs of 4.5, 6.5, 7 and 7.5 h for effluent standardization of 500, 1000, 1500 and 2500 mg/L influent BOD5 concentrations, respectively. Similar pattern of the experimental data also confirmed these findings.
Kinetic Parameter Measurements in the MINERVE Reactor
Perret, Grégory; Geslot, Benoit; Gruel, Adrien; Blaise, Patrick; Di-Salvo, Jacques; De Izarra, Grégoire; Jammes, Christian; Hursin, Mathieu; Pautz, Andréas
2017-01-01
In the framework of an international collaboration, teams of the PSI and CEA research institutes measure the critical decay constant (α0 = β/A), delayed neutron fraction (β) and generation time (A) of the Minerve reactor using the Feynman-α, Power Spectral Density and Rossi-α neutron noise measurement techniques. These measurements contribute to the experimental database of kinetic parameters used to improve nuclear data files and validate modern methods in Monte Carlo codes. Minerve is a zero-power pool reactor composed of a central experimental test lattice surrounded by a large aluminum buffer and four high-enriched driver regions. Measurements are performed in three slightly subcritical configurations (-2 cents to -30 cents) using two high-efficiency 235U fission chambers in the driver regions. Measurement of α0 and β obtained by the two institutes and with the different techniques are consistent for the configurations envisaged. Slight increases of the β values are observed with the subcriticality level. Best estimate values are obtained with the Cross-Power Spectral Density technique at -2 cents, and are worth: β = 716.9±9.0 pcm, α0 = 79.0±0.6 s-1 and A = 90.7±1.4 μs. The kinetic parameters are predicted with MCNP5-v1.6 and TRIPOLI4.9 and the JEFF-3.1/3.1.1 and ENDF/B-VII.1 nuclear data libraries. The predictions for β and α0 overestimate the experimental results by 3-5% and 10-12%, respectively; that for A underestimate the experimental result by 6-7%. The discrepancies are suspected to come from the driven system nature of Minerve and the location of the detectors in the driver regions, which prevent accounting for the full reactor.
Fractional neutron point kinetics equations for nuclear reactor dynamics
Espinosa-Paredes, Gilberto, E-mail: gepe@xanum.uam.mx [Area de Ingenieria en Recursos Energeticos, Universidad Autonoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, Mexico, D.F. 09340 (Mexico); Polo-Labarrios, Marco-A. [Area de Ingenieria en Recursos Energeticos, Universidad Autonoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, Mexico, D.F. 09340 (Mexico); Espinosa-Martinez, Erick-G. [Retorno Quebec 6, Col. Burgos de Cuernavaca 62580, Temixco, Mor. (Mexico); Valle-Gallegos, Edmundo del [Escuela Superior de Fisica y Matematicas, Instituto Politecnico Nacional, Av. Instituto Politecnico Nacional s/n, Col. San Pedro Zacatenco, Mexico, D.F. 07738 (Mexico)
2011-02-15
The fractional point-neutron kinetics model for the dynamic behavior in a nuclear reactor is derived and analyzed in this paper. The fractional model retains the main dynamic characteristics of the neutron motion in which the relaxation time associated with a rapid variation in the neutron flux contains a fractional order, acting as exponent of the relaxation time, to obtain the best representation of a nuclear reactor dynamics. The physical interpretation of the fractional order is related with non-Fickian effects from the neutron diffusion equation point of view. The numerical approximation to the solution of the fractional neutron point kinetics model, which can be represented as a multi-term high-order linear fractional differential equation, is calculated by reducing the problem to a system of ordinary and fractional differential equations. The numerical stability of the fractional scheme is investigated in this work. Results for neutron dynamic behavior for both positive and negative reactivity and for different values of fractional order are shown and compared with the classic neutron point kinetic equations. Additionally, a related review with the neutron point kinetics equations is presented, which encompasses papers written in English about this research topic (as well as some books and technical reports) published since 1940 up to 2010.
Gourdon, R.; Funtowicz, N. [Laboratory of Environmental Analysis of Industrial Systems and Processes, National Institute of Applied Sciences (INSA), Villeurbanne (France)
1998-04-01
The kinetics of sulfur oxidation by T. thiooxidans has been studied in a batch well-mixed reactor and in shaker flasks. A mathematical model is proposed, which considers the attachment of the cells onto the sulfur particles` surface following Freundlich isotherm, growth of the attached bacteria, and growth inhibition by sulfates accumulation. Best-fit values of the model parameters have been calculated from the experimental data. Results show that the addition of dimethyl-dichloro-silane in the aerated reactor to prevent the formation of foam reduces the maximum specific growth rate of attached bacteria, probably because of the resulting changes in surface properties of the sulfur particles. The other model parameters are not significantly affected. The formation of clusters of sulfur particles has been observed at an initial sulfur concentration of 5%. This phenomenon reduces the rate of sulfur conversion due to the reduction of the total surface area of the particles, and the model therefore over-estimates the formation of sulfates. At lower initial sulfur concentration, the phenomenon has not been observed and the model simulations are then satisfactory. (orig.) With 5 figs., 3 tabs., 20 refs.
宋健; 高玲; 林建群; 吴洪斌; 林建强
2013-01-01
This work presents a study for chemical leaching of sphalerite concentrate under various constant Fe3+concentrations and redox potential conditions. The effects of Fe3+ concentration and redox potential on chemical leaching of sphalerite were investigated. The shrinking core model was applied to analyze the experimental results. It was found that both the Fe3+ concentration and the redox potential controlled the chemical leaching rate of sphalerite. A new kinetic model was developed, in which the chemical leaching rate of sphalerite was proportional to Fe3+concentration and Fe3+/Fe2+ratio. All the model parameters were evaluated from the experimental data. The model predictions fit well with the experimental observed values.
Evaluation of Anaerobic Biofilm Reactor Kinetic Parameters Using Ant Colony Optimization.
Satya, Eswari Jujjavarapu; Venkateswarlu, Chimmiri
2013-09-01
Fixed bed reactors with naturally attached biofilms are increasingly used for anaerobic treatment of industry wastewaters due their effective treatment performance. The complex nature of biological reactions in biofilm processes often poses difficulty in analyzing them experimentally, and mathematical models could be very useful for their design and analysis. However, effective application of biofilm reactor models to practical problems suffers due to the lack of knowledge of accurate kinetic models and uncertainty in model parameters. In this work, an inverse modeling approach based on ant colony optimization is proposed and applied to estimate the kinetic and film thickness model parameters of wastewater treatment process in an anaerobic fixed bed biofilm reactor. Experimental data of pharmaceutical industry wastewater treatment process are used to determine the model parameters as a consequence of the solution of the rigorous mathematical models of the process. Results were evaluated for different modeling configurations derived from the combination of mathematical models, kinetic expressions, and optimization algorithms. Analysis of results showed that the two-dimensional mathematical model with Haldane kinetics better represents the pharmaceutical wastewater treatment in the biofilm reactor. The mathematical and kinetic modeling of this work forms a useful basis for the design and optimization of industry wastewater treating biofilm reactors.
Ignition of DME and DME/CH4 at High Pressure: Flow Reactor Experiments and Kinetic Modeling
Hashemi, Hamid; Christensen, Jakob Munkholt; Glarborg, Peter
The pyrolysis and oxidation of dimethyl ether (DME) and its mixtures with methane were investigated at high pressures (50 and 100 bar) and intermediate temperatures (450–900 K) in a laminar flow reactor. DME pyrolysis started at 825 K (at 50 bar). The onset of DME reaction was detected at 525–550 K...
Ignition of DME and DME/CH4 at High Pressure: Flow Reactor Experiments and Kinetic Modeling
Hashemi, Hamid; Christensen, Jakob Munkholt; Glarborg, Peter
The pyrolysis and oxidation of dimethyl ether (DME) and its mixtures with methane were investigated at high pressures (50 and 100 bar) and intermediate temperatures (450―900 K) in a laminar flow reactor. DME pyrolysis started at 825 K (at 50 bar). The onset of DME reaction was detected at 525―550 K...
Bhunia, Puspendu; Ghangrekar, M M
2008-05-01
Studies have been undertaken to explore the applicability of different kinetic models for the performance appraisal of upflow anaerobic sludge blanket (UASB) reactors treating wastewater in the range of 300-4000 mg COD/l. Three kinetic models namely, Monod, Grau second-order, and Haldane model are considered for the analysis. Both linear and nonlinear regressions have been performed to examine the best-fit among the kinetic models. In this process, five error analysis methods have been used to analyze the data. Apart from optimization of kinetic coefficients with minimization of associated errors, prediction of effluent COD has also been undertaken to verify the applicability of kinetic models. In both the cases, Grau second-order model is found to be the best class of fit for wide range of data sets in UASB reactor.
Ignition of DME and DME/CH_{4} at High Pressure: Flow Reactor Experiments and Kinetic Modeling
Hashemi, Hamid; Christensen, Jakob Munkholt; Glarborg, Peter
2015-01-01
The pyrolysis and oxidation of dimethyl ether (DME) and its mixtures with methane were investigated at high pressures (50 and 100 bar) and intermediate temperatures (450―900 K) in a laminar flow reactor. DME pyrolysis started at 825 K (at 50 bar). The onset of DME reaction was detected at 525―550 K (at 50 bar), independent of stoichiometry. The negative temperature coefficient (NTC) zone in the DME profile always included temperatures of 575―625 K. A profound promoting effect of DME addition ...
Developing the reaction kinetics for a biodiesel reactor.
Slinn, Matthew; Kendall, Kevin
2009-04-01
The aim of this paper was to investigate the kinetics of the biodiesel reaction in order to find out how best to reach 96.5% methyl ester. The purity of the biodiesel product was examined using gas chromatography to the EN14214 FAME standard and real-time optical microscopy was used to observe the reaction. The problem was the reaction does not reach completion and the mechanism is not understood. It was observed that droplet size had a major influence on reaction end point and that the reaction was mass-transfer limited. This observation was confirmed by developing a mass-transfer based reaction model using the data from the batch reactor which agreed with results from other researchers. The model predicted better conversion with more mixing intensity. The results show that significant improvements could be made to the conventional FAME process.
A Study on the Kinetic Characteristics of Transmutation Process Reactor
Chung, Chang Hyun; You, Young Woo; Cho, Jae seon; Huh, Chang Wook; Kim, Doh Hyung [Seoul National University, Seoul (Korea, Republic of)
1997-07-01
The purpose of this study is to examine the transient heat transfer characteristics of liquid mental as the coolant used in accelerator-driven transmutation process reactor which is related the disposal of high-level radioactive nuclide. At current stage, the accelerator-driven transmutation process is investigated as the most appropriate method among many transmutation process methods. In this study, previous research works are investigated especially about the thermal hydraulics and kinetic behavior of coolant material including heat transfer of coolant in transmutation process reactor. A study on the heat transfer characteristics of liquid metal is performed based on the thermal hydraulic kinetic characteristics of liquid metal reactor which uses liquid metal coolant. Based on this study, the most appropriate material for the coolant of transmutation reactor will be recommended. 53 refs., 15 tabs., 33 figs. (author)
Kinetics of continuous starch hydrolysis in a membrane reactor.
Paolucci-Jeanjean; Belleville; Rios; Zakhia
2000-12-01
Following a previous study on kinetics of enzymatic starch hydrolysis with Termamyl 120l (Novo Nordisk) in batch reactor, this paper deals with kinetics in a continuous recycled membrane reactor (CRMR). Starting from results obtained in various working conditions, an equation relating the production rates of small oligosaccharides (DP ranging from 1 to 5) to the sum of concentrations of oligosaccharides with a higher degree of polymerisation is proposed. This equation looks like the one already reported for a batch system, with the exception that in the CRMR the enzyme activity varies: an exponential decay of activity as a function of time must be introduced to smooth carefully data points.
Solution of the reactor point kinetics equations by MATLAB computing
Singh Sudhansu S.
2015-01-01
Full Text Available The numerical solution of the point kinetics equations in the presence of Newtonian temperature feedback has been a challenging issue for analyzing the reactor transients. Reactor point kinetics equations are a system of stiff ordinary differential equations which need special numerical treatments. Although a plethora of numerical intricacies have been introduced to solve the point kinetics equations over the years, some of the simple and straightforward methods still work very efficiently with extraordinary accuracy. As an example, it has been shown recently that the fundamental backward Euler finite difference algorithm with its simplicity has proven to be one of the most effective legacy methods. Complementing the back-ward Euler finite difference scheme, the present work demonstrates the application of ordinary differential equation suite available in the MATLAB software package to solve the stiff reactor point kinetics equations with Newtonian temperature feedback effects very effectively by analyzing various classic benchmark cases. Fair accuracy of the results implies the efficient application of MATLAB ordinary differential equation suite for solving the reactor point kinetics equations as an alternate method for future applications.
Modeling Chemical Reactors I: Quiescent Reactors
Michoski, C E; Schmitz, P G
2010-01-01
We introduce a fully generalized quiescent chemical reactor system in arbitrary space $\\vdim =1,2$ or 3, with $n\\in\\mathbb{N}$ chemical constituents $\\alpha_{i}$, where the character of the numerical solution is strongly determined by the relative scaling between the local reactivity of species $\\alpha_{i}$ and the local functional diffusivity $\\mathscr{D}_{ij}(\\alpha)$ of the reaction mixture. We develop an operator time-splitting predictor multi-corrector RK--LDG scheme, and utilize $hp$-adaptivity relying only on the entropy $\\mathscr{S}_{\\mathfrak{R}}$ of the reactive system $\\mathfrak{R}$. This condition preserves these bounded nonlinear entropy functionals as a necessarily enforced stability condition on the coupled system. We apply this scheme to a number of application problems in chemical kinetics; including a difficult classical problem arising in nonequilibrium thermodynamics known as the Belousov-Zhabotinskii reaction where we utilize a concentration-dependent diffusivity tensor $\\mathscr{D}_{ij}(...
Core Physics and Kinetics Calculations for the Fissioning Plasma Core Reactor
Butler, C.; Albright, D.
2007-01-01
Highly efficient, compact nuclear reactors would provide high specific impulse spacecraft propulsion. This analysis and numerical simulation effort has focused on the technical feasibility issues related to the nuclear design characteristics of a novel reactor design. The Fissioning Plasma Core Reactor (FPCR) is a shockwave-driven gaseous-core nuclear reactor, which uses Magneto Hydrodynamic effects to generate electric power to be used for propulsion. The nuclear design of the system depends on two major calculations: core physics calculations and kinetics calculations. Presently, core physics calculations have concentrated on the use of the MCNP4C code. However, initial results from other codes such as COMBINE/VENTURE and SCALE4a. are also shown. Several significant modifications were made to the ISR-developed QCALC1 kinetics analysis code. These modifications include testing the state of the core materials, an improvement to the calculation of the material properties of the core, the addition of an adiabatic core temperature model and improvement of the first order reactivity correction model. The accuracy of these modifications has been verified, and the accuracy of the point-core kinetics model used by the QCALC1 code has also been validated. Previously calculated kinetics results for the FPCR were described in the ISR report, "QCALC1: A code for FPCR Kinetics Model Feasibility Analysis" dated June 1, 2002.
Hydrodynamic models for slurry bubble column reactors
Gidaspow, D. [IIT Center, Chicago, IL (United States)
1995-12-31
The objective of this investigation is to convert a {open_quotes}learning gas-solid-liquid{close_quotes} fluidization model into a predictive design model. This model is capable of predicting local gas, liquid and solids hold-ups and the basic flow regimes: the uniform bubbling, the industrially practical churn-turbulent (bubble coalescence) and the slugging regimes. Current reactor models incorrectly assume that the gas and the particle hold-ups (volume fractions) are uniform in the reactor. They must be given in terms of empirical correlations determined under conditions that radically differ from reactor operation. In the proposed hydrodynamic approach these hold-ups are computed from separate phase momentum balances. Furthermore, the kinetic theory approach computes the high slurry viscosities from collisions of the catalyst particles. Thus particle rheology is not an input into the model.
M. Nahavandi
2015-12-01
Full Text Available Abstract The present study addresses a numerical modeling and simulation based on the available knowledge of SCR kinetics for prediction of NO conversion over a V2O3/TiO3 catalyst through a catalytic filter medium and honeycomb reactor. After introducing the NH3-SCR system with specific operational criteria, a reactor model was developed to evaluate the effect of various operating parameters such as flue gas temperature, velocity, NH3/NO molar ratio, etc., on the SCR process. Computational investigations were performed based on the proposed model and optimum operational conditions were identified. Simulation results indicate that SCR performance is substantially under the effects of reactant concentration and operating temperature, so that the concentration of unreacted ammonia emitted from reactor discharge (ammonia slip increases significantly at NH3/NO ratios of more than 1.14 and operating temperatures less than 360 ºC and 300 ºC, respectively, in the catalytic filter medium and honeycomb reactor. The results also show that there are three sections in NO conversion variation versus changing temperature and the required conversion with a maximum of almost 87% and low level of ammonia slip can be achieved at the NH3/NO ratio of 1 and temperature range of 240–360 ºC in both reactors.
Thermal-hydraulic modeling of reactivity accidents in MTR reactors
Khater Hany
2006-01-01
Full Text Available This paper describes the development of a dynamic model for the thermal-hydraulic analysis of MTR research reactors during a reactivity insertion accident. The model is formulated for coupling reactor kinetics with feedback reactivity and reactor core thermal-hydraulics. To represent the reactor core, two types of channels are considered, average and hot channels. The developed computer program is compiled and executed on a personal computer, using the FORTRAN language. The model is validated by safety-related benchmark calculations for MTR-TYPE reactors of IAEA 10 MW generic reactor for both slow and fast reactivity insertion transients. A good agreement is shown between the present model and the benchmark calculations. Then, the model is used for simulating the uncontrolled withdrawal of a control rod of an ETRR-2 reactor in transient with over power scram trip. The model results for ETRR-2 are analyzed and discussed.
KINETICS OF TEMPER EMBRITTLEMENT IN 2.25Cr-1Mo STEEL USED FOR HOT-WALL HYDROFINING REACTORS
J.Z.Tan
2004-01-01
Based on the theory of grain boundary segregation,a kinetics model of temper embrittlement caused by long-term service for hot-wall hydrofining reactors was studied.The kinetics model was applied to phosphorus(P)segregation in 2.25Cr-1Mo steel used for a hot-wall hydrofining reactor,and the kinetics of grain boundary segregation of impurity P in the steel exposed to the process environment of the hydrofining reactor was calculated on the basis of the model.The Auger electron spectroscopy test was performed in order to determine the grain boundary concentration of P.The experimental result is agreement with the theoretical calculated data.The results show that the kinetics equation is reasonable for predicting the levels of grain boundary segregation of impurity P in 2.25Cr-1Mo steel used for hot-wall hydrofining reactors.
The kinetics of nitrogen removal and biogas production in an anammox non-woven membrane reactor.
Ni, Shou-Qing; Lee, Po-Heng; Sung, Shihwu
2010-08-01
The anammox non-woven membrane reactor (ANMR) is a novel reactor configuration to culture the slowly growing anammox bacteria. Different mathematical models were used to study the process kinetics of the nitrogen removal in the ANMR. The kinetics of nitrogen gas production of anammox process was first evaluated in this paper. For substrate removal kinetics, the modified Stover-Kincannon model and the Grau second-order model were more applicable to the ANMR than the first-order model and the Monod model. For nitrogen gas production kinetics, the Van der Meer and Heertjes model was more appropriate than the modified Stover-Kincannon model. Model evaluation was carried out by comparing experimental data with predicted values calculated from suitable models. Both model kinetics study and model testing showed that the Grau second-order model and the Van der Meer and Heertjes model seemed to be the best models to describe the nitrogen removal and nitrogen gas production in the ANMR, respectively.
High-order polynomial expansions for reactor kinetics
Molina, J.L. [Instituto Balseiro, San Carlos de Bariloche (Argentina); Jatuff, F.E. [Investigacion Aplicada SE (INVAP), San Carlos de Bariloche (Argentina)
1996-08-01
Laguerre, Hermite and Legendre polynomial bases were studied for high order time expansions of reactor kinetics solutions. A theorem showing an exponential majoring function for the solution of bounded reactivity transients introduce Laguerre, Hermite and Legendre polynomials for semi-infinite, infinite and finite time domains, respectively. The numerical solutions were obtained by means of the construction of an error estimator and its minimization using a conventional variational method. Some point reactor kinetics problems with exact solution were tested. The results showed a numerical monotone convergent behavior and accuracy, but problem-dependent efficiency caused by the extremely large expansion orders (more than 200 terms) needed in the studied bases for the cases with large reactivity insertions. (author) 13 refs., 5 figs., 4 tabs.
Kinetic effects in edge plasma: kinetic modeling for edge plasma and detached divertor
Takizuka, T.
2017-03-01
Detached divertor is considered a solution for the heat control in magnetic-confinement fusion reactors. Numerical simulations using the comprehensive divertor codes based on the plasma fluid modeling are indispensable for the design of the detached divertor in future reactors. Since the agreement in the results between detached-divertor experiments and simulations has been rather fair but not satisfactory, further improvement of the modeling is required. The kinetic effect is one of key issues for improving the modeling. Complete kinetic behaviors are able to be simulated by the kinetic modeling. In this paper at first, major kinetic effects in edge plasma and detached divertor are listed. One of the most powerful kinetic models, particle-in-cell (PIC) model, is described in detail. Several results of PIC simulations of edge-plasma kinetic natures are presented. Future works on PIC modeling and simulation for the deeper understanding of edge plasma and detached divertor are discussed.
Wang, Yongjiang; Pang, Li; Liu, Xinyu; Wang, Yuansheng; Zhou, Kexun; Luo, Fei
2016-04-01
A comprehensive model of thermal balance and degradation kinetics was developed to determine the optimal reactor volume and insulation material. Biological heat production and five channels of heat loss were considered in the thermal balance model for a representative reactor. Degradation kinetics was developed to make the model applicable to different types of substrates. Simulation of the model showed that the internal energy accumulation of compost was the significant heat loss channel, following by heat loss through reactor wall, and latent heat of water evaporation. Lower proportion of heat loss occurred through the reactor wall when the reactor volume was larger. Insulating materials with low densities and low conductive coefficients were more desirable for building small reactor systems. Model developed could be used to determine the optimal reactor volume and insulation material needed before the fabrication of a lab-scale composting system.
Pavithra Sivasamy
Full Text Available A mathematical model of biotransformation of D-methionine into L-methionine in the cascade of the enzymes such as, D-amino acid oxidase (D-AAO, L-phenylalanine dehydrogenase (L-PheDH and formate dehydrogenase (FDH is discussed. The model is based on a system of coupled nonlinear reaction equations under non steady-state conditions for biochemical reactions occurring in the batch reactor that describes the substrate and product concentration within the catalyst. Simple analytical expressions for the concentration of substrate and product have been derived for all values of reaction parameters using the new homotopy perturbation method (NHPM. Enzyme reaction rate in terms of concentration and kinetic parameters are also reported. The analytical results are also compared with experimental and numerical ones and a good agreement is obtained. The graphical procedure for estimating the kinetic parameters is also reported.
Leyva-Díaz, J C; González-Martínez, A; Muñío, M M; Poyatos, J M
2015-12-01
The moving bed biofilm reactor-membrane bioreactor (MBBR-MBR) is a novel solution to conventional activated sludge processes and membrane bioreactors. In this study, a pure MBBR-MBR was studied. The pure MBBR-MBR mainly had attached biomass. The bioreactor operated with a hydraulic retention time (HRT) of 9.5 h. The kinetic parameters for heterotrophic and autotrophic biomasses, mainly nitrite-oxidizing bacteria (NOB), were evaluated. The analysis of the bacterial community structure of the ammonium-oxidizing bacteria (AOB), NOB, and denitrifying bacteria (DeNB) from the pure MBBR-MBR was carried out by means of pyrosequencing to detect and quantify the contribution of the nitrifying and denitrifying bacteria in the total bacterial community. The relative abundance of AOB, NOB, and DeNB were 5, 1, and 3%, respectively, in the mixed liquor suspended solids (MLSS), and these percentages were 18, 5, and 2%, respectively, in the biofilm density (BD) attached to carriers. The pure MBBR-MBR had a high efficiency of total nitrogen (TN) removal of 71.81±16.04%, which could reside in the different bacterial assemblages in the fixed biofilm on the carriers. In this regard, the kinetic parameters for autotrophic biomass had values of YA=2.3465 mg O2 mg N(-1), μm, A=0.7169 h(-1), and KNH=2.0748 mg NL(-1).
Utilization of the Recycle Reactor in Determining Kinetics of Gas-Solid Catalytic Reactions.
Paspek, Stephen C.; And Others
1980-01-01
Describes a laboratory scale reactor that determines the kinetics of a gas-solid catalytic reaction. The external recycle reactor construction is detailed with accompanying diagrams. Experimental details, application of the reactor to CO oxidation kinetics, interphase gradients, and intraphase gradients are discussed. (CS)
Oxidative desulfurization: kinetic modelling.
Dhir, S; Uppaluri, R; Purkait, M K
2009-01-30
Increasing environmental legislations coupled with enhanced production of petroleum products demand, the deployment of novel technologies to remove organic sulfur efficiently. This work represents the kinetic modeling of ODS using H(2)O(2) over tungsten-containing layered double hydroxide (LDH) using the experimental data provided by Hulea et al. [V. Hulea, A.L. Maciuca, F. Fajula, E. Dumitriu, Catalytic oxidation of thiophenes and thioethers with hydrogen peroxide in the presence of W-containing layered double hydroxides, Appl. Catal. A: Gen. 313 (2) (2006) 200-207]. The kinetic modeling approach in this work initially targets the scope of the generation of a superstructure of micro-kinetic reaction schemes and models assuming Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. Subsequently, the screening and selection of above models is initially based on profile-based elimination of incompetent schemes followed by non-linear regression search performed using the Levenberg-Marquardt algorithm (LMA) for the chosen models. The above analysis inferred that Eley-Rideal mechanism describes the kinetic behavior of ODS process using tungsten-containing LDH, with adsorption of reactant and intermediate product only taking place on the catalyst surface. Finally, an economic index is presented that scopes the economic aspects of the novel catalytic technology with the parameters obtained during regression analysis to conclude that the cost factor for the catalyst is 0.0062-0.04759 US $ per barrel.
Kinetics of organic removal in fixed-bed aerobic biological reactor.
Borghei, S M; Sharbatmaleki, M; Pourrezaie, P; Borghei, G
2008-03-01
The process kinetics of a lab-scale upflow aerobic immobilized biomass (UAIB) reactor using simulated sugar-manufacturing wastewater as feed was investigated. The experimental unit consisted of a 22l reactor filled with high porosity pumice stone. The UAIB reactor was tested under different organic loads and different hydraulic retention times (HRT) and the substrate loading removal rate was compared with prediction of Stover-Kincannon model, second-order model and the first order substrate removal model. After obtaining steady-state conditions, organic loading rate was increased from 750 to 4500 g COD/m(3) day to resemble wastewater from sugar production lines, and hydraulic retention time was decreased from 1 to 0.5 days, stepwise. Nine different operational conditions were applied changing these two parameters in a certain program. As a result of the calculations, Stover-Kincannon model and second-order model known as "Grau" model were found to be the most appropriate models for this reactor. Stover-Kincannon model and Grau second-order model gave high correlation coefficients, which were 99.7% and 99.4%, respectively. Therefore, these models could be used in predicting the behavior or design of the UAIB reactors.
Kinetic Study on Liquid-Phase Hydrodesulfurization of FCC Diesel in Tubular Reactors
Li Hua; Yang Jinliang; Weng Huixin; Wang Jiming
2015-01-01
According to the characteristics of FCC diesel, a technology of liquid-phase hydrodesulfurization of the diesel in tubular reactors was proposed and lab-scale experiments were carried out. A kinetic model for the hydrodesulfurization pro-cess was developed and veriifed. The model was utilized to predict the sulfur content of products under different operating conditions. The effects of temperature, space velocity, pressure, and hydrogen concentration on the desulfurization rate were investigated.
Liu, Hengyuan; Chen, Nan; Feng, Chuanping; Tong, Shuang; Li, Rui
2017-05-01
This study aimed to investigate the effect of electro-stimulation on denitrifying bacterial growth in a bio-electrochemical reactor, and the growth were modeled using modified Gompertz model under different current densities at three C/Ns. It was found that the similar optimum current density of 250mA/m(2) was obtained at C/N=0.75, 1.00 and 1.25, correspondingly the maximum nitrate removal efficiencies were 98.0%, 99.2% and 99.9%. Moreover, ATP content and cell membrane permeability of denitrifying bacteria were significantly increased at optimum current density. Furthermore, modified Gompertz model fitted well with the microbial growth curves, and the highest maximum growth rates (µmax) and shorter lag time were obtained at the optimum current density for all C/Ns. This study demonstrated that the modified Gompertz model could be used for describing microbial growth under different current densities and C/Ns in a bio-electrochemical denitrification reactor, and it provided an alternative for improving the performance of denitrification process.
Lin, Yen-Hui; Lin, Wen-Fan; Jhang, Kai-Ning; Lin, Pei-Yu; Lee, Mong-Chuan
2013-02-01
A non-steady-state mathematical model system for the kinetics of adsorption and biodegradation of reactive black 5 (RB5) by Funalia trogii (F. trogii) ATCC 200800 biofilm on fly ash-chitosan bead in the fluidized bed process was derived. The mechanisms in the model system included adsorption by fly ash-chitosan beads, biodegradation by F. trogii cells and mass transport diffusion. Batch kinetic tests were independently performed to determine surface diffusivity of RB5, adsorption parameters for RB5 and biokinetic parameters of F. trogii ATCC 200800. A column test was conducted using a continuous-flow fluidized bed reactor with a recycling pump to approximate a completely-mixed flow reactor for model verification. The experimental results indicated that F. trogii biofilm bioregenerated the fly ash-chitosan beads after attached F. trogii has grown significantly. The removal efficiency of RB5 was about 95 % when RB5 concentration in the effluent was approximately 0.34 mg/L at a steady-state condition. The concentration of suspended F. trogii cells reached up to about 1.74 mg/L while the thickness of attached F. trogii cells was estimated to be 80 μm at a steady-state condition by model prediction. The comparisons of experimental data and model prediction show that the model system for adsorption and biodegradation of RB5 can predict the experimental results well. The approaches of experiments and mathematical modeling in this study can be applied to design a full-scale fluidized bed process to treat reactive dye in textile wastewater.
Koontz, Steven L.; Davis, Dennis D.; Hansen, Merrill
1988-01-01
A new type of gas phase flow reactor, designed to permit the study of gas phase reactions near 1 atm of pressure, is described. A general solution to the flow/diffusion/reaction equations describing reactor performance under pseudo-first-order kinetic conditions is presented along with a discussion of critical reactor parameters and reactor limitations. The results of numerical simulations of the reactions of ozone with monomethylhydrazine and hydrazine are discussed, and performance data from a prototype flow reactor are presented.
Sahinkaya, Erkan; Dilek, Filiz B
2007-08-01
Two instantaneously fed sequencing batch reactors (SBRs), one receiving 4-chlorophenol (4-CP) (SBR4) only and one receiving mixture of 4-CP and 2,4-dichlorophenol (2,4-DCP) (SBRM), were operated with increasing chlorophenols concentrations in the feed. Complete degradation of chlorophenols and high-Chemical oxygen demand (COD) removal efficiencies were observed throughout the reactors operation. Only a fraction of biomass (competent biomass) was thought to be responsible for the degradation of chlorophenols due to required unique metabolic pathways. Haldane model developed based on competent biomass concentration fitted reasonably well to the experimental data at different feed chlorophenols concentrations. The presence of 2,4-DCP competitively inhibited 4-CP degradation and its degradation began only after complete removal of 2,4-DCP. Based on the experimental results, the 4-CP degrader's fraction in SBRM was estimated to be higher than that in SBR4 since 2,4-DCP degraders were also capable of degrading 4-CP due to similarity in the degradation pathways of both compounds.
Liu, Xiaoguang; Kim, Mingu; Nakhla, George
2017-03-01
The objective of this study is to analyze the factors affecting the performance of partial nitrification in a sequencing batch reactor (SBR) using kinetic models. During the 4-month operation, dissolved oxygen (DO) and influent ammonia concentration were selected as operating variables to evaluate nitrite accumulation. Stable partial nitrification was observed with two conditions, influent ammonia concentration of 190 mg N/L and a DO of 0.6-3.0 mg/L as well as influent ammonia concentration of 100 mg N/L and a DO of 0.15-2.0 mg/L with intermittent aeration. At a DO of 0.6-3.0 mg O2/L and influent ammonia concentration of 90 mg N/L, nitrite-oxidizing bacteria growth was not suppressed. Kinetic parameters were determined or estimated with batch tests and model simulation. The kinetic model predicted the SBR performance well.
Kinetics of psychrophilic anaerobic sequencing batch reactor treating flushed dairy manure.
Ma, Jingwei; Yu, Liang; Frear, Craig; Zhao, Quanbao; Li, Xiujin; Chen, Shulin
2013-03-01
In this study, a new strategy, improving biomass retention with fiber material present within the dairy manure as biofilm carriers, was evaluated for treating flushed dairy manure in a psychrophilic anaerobic sequencing batch reactor (ASBR). A kinetic study was carried out for process control and design by comparing four microbial growth kinetic models, i.e. first order, Grau, Monod and Chen and Hashimoto models. A volumetric methane production rate of 0.24L/L/d of and a specific methane productivity of 0.19L/gVSloaded were achieved at 6days HRT. It was proved that an ASBR using manure fiber as support media not only improved methane production but also reduced the necessary HRT and temperature to achieve a similar treating efficiency compared with current technologies. The kinetic model can be used for design and optimization of the process.
Pebble Bed Reactor Dust Production Model
Abderrafi M. Ougouag; Joshua J. Cogliati
2008-09-01
The operation of pebble bed reactors, including fuel circulation, can generate graphite dust, which in turn could be a concern for internal components; and to the near field in the remote event of a break in the coolant circuits. The design of the reactor system must, therefore, take the dust into account and the operation must include contingencies for dust removal and for mitigation of potential releases. Such planning requires a proper assessment of the dust inventory. This paper presents a predictive model of dust generation in an operating pebble bed with recirculating fuel. In this preliminary work the production model is based on the use of the assumption of proportionality between the dust production and the normal force and distance traveled. The model developed in this work uses the slip distances and the inter-pebble forces computed by the authors’ PEBBLES. The code, based on the discrete element method, simulates the relevant static and kinetic friction interactions between the pebbles as well as the recirculation of the pebbles through the reactor vessel. The interaction between pebbles and walls of the reactor vat is treated using the same approach. The amount of dust produced is proportional to the wear coefficient for adhesive wear (taken from literature) and to the slip volume, the product of the contact area and the slip distance. The paper will compare the predicted volume with the measured production rates. The simulation tallies the dust production based on the location of creation. Two peak production zones from intra pebble forces are predicted within the bed. The first zone is located near the pebble inlet chute due to the speed of the dropping pebbles. The second peak zone occurs lower in the reactor with increased pebble contact force due to the weight of supported pebbles. This paper presents the first use of a Discrete Element Method simulation of pebble bed dust production.
Kinetic and stoichiometric characterization of a fixed biofilm reactor by pulse respirometry.
Ordaz, Alberto; Oliveira, Catarina S; Quijano, Guillermo; Ferreira, Eugenio C; Alves, Madalena; Thalasso, Frédéric
2012-01-01
An in situ respirometric technique was applied to a sequential biofilm batch reactor treating a synthetic wastewater containing acetate. In this reactor, inoculated with mixed liquor from a wastewater plant, unglazed ceramic tiles were used as support media while maintaining complete mixing regime. A total of 8 kinetic and stoichiometric parameters were determined by in situ pulse respirometry; namely substrate oxidation yield, biomass growth yield, storage yield, storage growth yield, substrate affinity constant, storage affinity constant, storage kinetic constant and maximum oxygen uptake rate. Additionally, biofilm growth was determined from support media sampling showing that the colonization process occurred during the first 40 days, reaching an apparent steady-state afterward. Similarly, most of the stoichiometric and kinetic parameters were changing over time but reached steady values after day 40. During the experiment, the respirometric method allowed to quantify the amount of substrate directed to storage, which was significant, especially at substrate concentration superior to 30mg CODL(-1). The Activated Sludge Model 3 (ASM3), which is a model that takes into account substrate storage mechanisms, fitted well experimental data and allowed confirming that feast and famine cycles in SBR favor storage. These results also show that in situ pulse respirometry can be used for fixed-bed reactors characterization.
Kinetic study on the effect of temperature on biogas production using a lab scale batch reactor.
Deepanraj, B; Sivasubramanian, V; Jayaraj, S
2015-11-01
In the present study, biogas production from food waste through anaerobic digestion was carried out in a 2l laboratory-scale batch reactor operating at different temperatures with a hydraulic retention time of 30 days. The reactors were operated with a solid concentration of 7.5% of total solids and pH 7. The food wastes used in this experiment were subjected to characterization studies before and after digestion. Modified Gompertz model and Logistic model were used for kinetic study of biogas production. The kinetic parameters, biogas yield potential of the substrate (B), the maximum biogas production rate (Rb) and the duration of lag phase (λ), coefficient of determination (R(2)) and root mean square error (RMSE) were estimated in each case. The effect of temperature on biogas production was evaluated experimentally and compared with the results of kinetic study. The results demonstrated that the reactor with operating temperature of 50°C achieved maximum cumulative biogas production of 7556ml with better biodegradation efficiency.
KINETICS OF HOT-GAS DESULFURIZATION SORBENTS FOR TRANSPORT REACTORS
K.C. Kwon
2003-02-01
Hot-gas desulfurization for the integrated gasification combined cycle (IGCC) process has been investigated by many researchers to remove effectively hydrogen sulfide with various metal oxide sorbents at elevated temperatures. Various metal oxide sorbents are formulated with metal oxides such as Fe, Co, Zn, and Ti. Initial reaction kinetics of formulated sorbents with hydrogen sulfide is studied in the presence of various amounts of moisture and hydrogen at various reaction temperatures. The objectives of this research are to study initial reaction kinetics for a sorbent-hydrogen sulfide heterogeneous reaction system, to investigate effects of concentrations of hydrogen sulfide, hydrogen, and moisture on dynamic absorption of H{sub 2}S into sorbents, and to evaluate effects of temperature and sorbent amounts on dynamic absorption of H{sub 2}S into sorbents. Experimental data on initial reaction kinetics of hydrogen sulfide with metal oxide sorbents were obtained with a 0.83-cm{sup 3} differential reactor. The reactivity of EX-SO3 was examined in this report. This sorbent was obtained from the Research Triangle Institute (RTI). The sorbent in the form of 110 {micro}m particles are reacted with 18000-ppm hydrogen sulfide at 350-550 C. The range of space time of reaction gas mixtures is 0.069-0.088 s. The range of reaction duration is 4-180 s.
KINETICS OF HOT-GAS DESULFURIZATION SORBENTS FOR TRANSPORT REACTORS
K.C. Kwon
2002-01-01
Hot-gas desulfurization for the integrated gasification combined cycle (IGCC) process has been investigated by many researchers to remove effectively hydrogen sulfide with various metal oxide sorbents at elevated temperatures. Various metal oxide sorbents are formulated with metal oxides such as Fe, Co, Zn, and Ti. Initial reaction kinetics of formulated sorbents with hydrogen sulfide is studied in the presence of various amounts of moisture and hydrogen at various reaction temperatures. The objectives of this research are to study initial reaction kinetics for a sorbent-hydrogen sulfide heterogeneous reaction system, to investigate effects of concentrations of hydrogen sulfide, hydrogen, and moisture on dynamic absorption of H{sub 2}S into sorbents, and to evaluate effects of temperature and sorbent amounts on dynamic absorption of H{sub 2}S into sorbents. Experimental data on initial reaction kinetics of hydrogen sulfide with metal oxide sorbents were obtained with a 0.83-cm{sup 3} differential reactor. The reactivity of MCRH-67 was examined in this report. This sorbent was obtained from the Research Triangle Institute (RTI). The sorbent in the form of 130 mm particles are reacted with 18000-ppm hydrogen sulfide at 350-525 C. The range of space time of reaction gas mixtures is 0.069-0.088 s. The range of reaction duration is 4-180 s.
Westbrook, C.K.; Pitz, W.J. [Lawrence Livermore National Laboratory, CA (United States)
1993-12-01
This project emphasizes numerical modeling of chemical kinetics of combustion, including applications in both practical combustion systems and in controlled laboratory experiments. Elementary reaction rate parameters are combined into mechanisms which then describe the overall reaction of the fuels being studied. Detailed sensitivity analyses are used to identify those reaction rates and product species distributions to which the results are most sensitive and therefore warrant the greatest attention from other experimental and theoretical research programs. Experimental data from a variety of environments are combined together to validate the reaction mechanisms, including results from laminar flames, shock tubes, flow systems, detonations, and even internal combustion engines.
WATER-GAS SHIFT KINETICS OVER IRON OXIDE CATALYSTS AT MEMBRANE REACTOR CONDITIONS
Carl R.F. Lund
2002-08-02
The kinetics of water-gas shift were studied over ferrochrome catalysts under conditions with high carbon dioxide partial pressures, such as would be expected in a membrane reactor. The catalyst activity is inhibited by increasing carbon dioxide partial pressure. A microkinetic model of the reaction kinetics was developed. The model indicated that catalyst performance could be improved by decreasing the strength of surface oxygen bonds. Literature data indicated that adding either ceria or copper to the catalyst as a promoter might impart this desired effect. Ceria-promoted ferrochrome catalysts did not perform any better than unpromoted catalyst at the conditions tested, but copper-promoted ferrochrome catalysts did offer an improvement over the base ferrochrome material. A different class of water-gas shift catalyst, sulfided CoMo/Al{sub 2}O{sub 3} is not affected by carbon dioxide and may be a good alternative to the ferrochrome system, provided other constraints, notably the requisite sulfur level and maximum temperature, are not too limiting. A model was developed for an adiabatic, high-temperature water-gas shift membrane reactor. Simulation results indicate that an excess of steam in the feed (three moles of water per mole of CO) is beneficial even in a membrane reactor as it reduces the rate of adiabatic temperature rise. The simulations also indicate that much greater improvement can be attained by improving the catalyst as opposed to improving the membrane. Further, eliminating the inhibition by carbon dioxide will have a greater impact than will increasing the catalyst activity (assuming inhibition is still operative). Follow-up research into the use of sulfide catalysts with continued kinetic and reactor modeling is suggested.
管状光催化反应器降解甲醛效果及其降解模型∗%Removal of Formaldehyde with an Annular Reactor and Its Kinetic Model
刘鹏; 郑洁; 黄锋; 宋雪瑞
2015-01-01
A new annular photocatalytic reactor was designed for the removal of indoor formaldehyde. Three fins were added to the reactor and each fin had a triangular gap at one end,making this type reactor continuous and single-pass.The influence of fins on formaldehyde removal was examined in an airtight en-vironmental chamber.The radiation and velocity fields of the reactors were simulated by using computa-tional fluid dynamics (CFD)methods.A theoretical model for the degradation of formaldehyde in a recir-culating system was proposed.When adding fins in the annular reactor,the reaction area and residence time were greatly increased,and the degradation rate was,therefore,obviously enhanced.The CFD simu-lation results showed that the radiation intensity on the internal surfaces of the exterior cylinder was nearly uniform except for the two ends and it decreased slightly for the reactor with fins.The velocity distribution was uniform in the first tube pass and became actually higher near the elbows.The UV intensity was weak while the velocity was large near the elbows,which had a negative effect on degradation efficiency there. The results obtained from the kinetic model were in agreement with experimental data.So the degradation behavior of formaldehyde could be predicted by using this kinetic model.%针对建筑环境中的挥发性有机化合物甲醛，在原有管状反应器内增设带有工艺缺口的直肋片，并在密闭循环系统中对其净化效果进行分析，又利用计算流体力学(CFD)的方法得到了反应器内部的流速和光强分布。同时，基于模型计算的方法，建立了污染物循环降解模型。结果表明：改进后的管状反应器，反应面积增加，气体停留时间延长，平衡了传质-反应能力，反应速率提高了约1倍；增设肋片后，内壁面光强有所减弱，反应器中间段光强与流速耦合较好，而两端由于气流扰动大且光强较弱，反应速率会受影响；另
Characteristics and kinetics of cattle litter pyrolysis in a tubing reactor.
Ngo, Thanh-An; Kim, Jinsoo; Kim, Seung-Soo
2010-01-01
The kinetic parameters for the pyrolysis of cattle litter were evaluated by thermogravimetric analysis (TGA). The cattle litter was pyrolyzed in a tubing reactor at 340, 360 and 380 degrees C with various retention times from 4 to 20 min. The influence of the pyrolysis conditions on the product yields was also examined. The maximum yields of gas and liquid products, 16.1 and 17.2 wt%, respectively, were obtained after pyrolysis at 380 degrees C for 20 min. The gas products were mainly C(1)-C(4) hydrocarbons. The experimental results of the product distribution were well fitted with the lumped kinetic model. The reaction pathway was investigated based on the calculated kinetic constants.
Waste tyre pyrolysis: modelling of a moving bed reactor.
Aylón, E; Fernández-Colino, A; Murillo, R; Grasa, G; Navarro, M V; García, T; Mastral, A M
2010-12-01
This paper describes the development of a new model for waste tyre pyrolysis in a moving bed reactor. This model comprises three different sub-models: a kinetic sub-model that predicts solid conversion in terms of reaction time and temperature, a heat transfer sub-model that calculates the temperature profile inside the particle and the energy flux from the surroundings to the tyre particles and, finally, a hydrodynamic model that predicts the solid flow pattern inside the reactor. These three sub-models have been integrated in order to develop a comprehensive reactor model. Experimental results were obtained in a continuous moving bed reactor and used to validate model predictions, with good approximation achieved between the experimental and simulated results. In addition, a parametric study of the model was carried out, which showed that tyre particle heating is clearly faster than average particle residence time inside the reactor. Therefore, this fast particle heating together with fast reaction kinetics enables total solid conversion to be achieved in this system in accordance with the predictive model.
Improved neutron kinetics for coupled three-dimensional boiling water reactor analysis
Akdeniz, Bedirhan
The need for a more accurate method of modelling cross section variations for off-nominal core conditions is becoming an important issue with the increased use of coupled three-dimensional (3-D) thermal-hydraulics/neutronics simulations. In traditional reactor core analysis, thermal reactor core calculations are customarily performed with 3-D two-group nodal diffusion methods. Steady-state multi-group transport theory calculations on heterogeneous single assembly domains subject to reflective boundary conditions are normally used to prepare the equivalent two-group spatially homogenized nodal parameters. For steady-state applications, the equivalent nodal parameters are theoretically well-defined; but, for transient applications, the definition of the nodal kinetics parameters, in particular, delayed neutron precursor data is somewhat unclear. The fact that delayed neutrons are emitted at considerably lower energies than prompt neutrons and that this difference cannot be accounted for in a two-group representation is of particular concern. To compensate for this inherent deficiency of the two-group model a correction is applied to the nodal values of the delayed neutron fractions; however, the adequacy of this correction has never been tested thoroughly for Boiling Water Reactor (BWR) applications, especially where the instantaneous thermal-hydraulic conditions play an important role on the core neutron kinetics calculations. This thesis proposes a systematic approach to improve the 3-D neutron kinetics modelling in coupled BWR transient calculations by developing, implementing and validating methods for consistent generation of neutron kinetics and delayed neutron data for such coupled thermal-hydraulics/neutronics simulations.
Kinetics of chlorite dismutase in a perchlorate degrading reactor sludge.
Nadaraja, Anupama Vijaya; Veetil, Prajeesh Gangadharan Puthiya; Vidyadharan, Athira; Bhaskaran, Krishnakumar
2013-01-01
Kinetics of chlorite dismutase (CD), the terminal enzyme involved in the perchlorate (ClO4(-)) reduction pathway, in a ClO4(-)-degrading bioreactor are reported in this study. Enzyme activity was determined from dissolved oxygen released during disproportionation of chlorite (ClO2(-)). CD activity was in the range 29.8-36.4 U/mg dry weight sludge, and kinetic constants Vmax and K(m) of the enzyme were 37.83 U/mg dry weight and 0.28 mM, respectively. Among reactor operational conditions, enzyme activity was observed at pH 4.0-9.0, with an optimum at pH 6.0. Redox potential in the range -50 to +120mV and NaCl up to 3.5 g/L had no significant effect on CD activity. However, co-occurring pollutants such as ammonium at 10 ppm, nitrite at 50 ppm and EDTA at 100 microM reduced CD activity substantially. The present study highlights ideal bioreactor conditions to avoid ClO2(-) toxicity, while indicating the buffering potential of a mixed microbial system against inhibiting factors to maintain stable CD activity in bioreactors.
Study of carbon dioxide gas treatment based on equations of kinetics in plasma discharge reactor
Abedi-Varaki, Mehdi
2017-08-01
Carbon dioxide (CO2) as the primary greenhouse gas, is the main pollutant that is warming earth. CO2 is widely emitted through the cars, planes, power plants and other human activities that involve the burning of fossil fuels (coal, natural gas and oil). Thus, there is a need to develop some method to reduce CO2 emission. To this end, this study investigates the behavior of CO2 in dielectric barrier discharge (DBD) plasma reactor. The behavior of different species and their reaction rates are studied using a zero-dimensional model based on equations of kinetics inside plasma reactor. The results show that the plasma reactor has an effective reduction on the CO2 density inside the reactor. As a result of reduction in the temporal variations of reaction rate, the speed of chemical reactions for CO2 decreases and very low concentration of CO2 molecules inside the plasma reactor is generated. The obtained results are compared with the existing experimental and simulation findings in the literature.
Modelling heart rate kinetics.
Zakynthinaki, Maria S
2015-01-01
The objective of the present study was to formulate a simple and at the same time effective mathematical model of heart rate kinetics in response to movement (exercise). Based on an existing model, a system of two coupled differential equations which give the rate of change of heart rate and the rate of change of exercise intensity is used. The modifications introduced to the existing model are justified and discussed in detail, while models of blood lactate accumulation in respect to time and exercise intensity are also presented. The main modification is that the proposed model has now only one parameter which reflects the overall cardiovascular condition of the individual. The time elapsed after the beginning of the exercise, the intensity of the exercise, as well as blood lactate are also taken into account. Application of the model provides information regarding the individual's cardiovascular condition and is able to detect possible changes in it, across the data recording periods. To demonstrate examples of successful numerical fit of the model, constant intensity experimental heart rate data sets of two individuals have been selected and numerical optimization was implemented. In addition, numerical simulations provided predictions for various exercise intensities and various cardiovascular condition levels. The proposed model can serve as a powerful tool for a complete means of heart rate analysis, not only in exercise physiology (for efficiently designing training sessions for healthy subjects) but also in the areas of cardiovascular health and rehabilitation (including application in population groups for which direct heart rate recordings at intense exercises are not possible or not allowed, such as elderly or pregnant women).
Modelling heart rate kinetics.
Maria S Zakynthinaki
Full Text Available The objective of the present study was to formulate a simple and at the same time effective mathematical model of heart rate kinetics in response to movement (exercise. Based on an existing model, a system of two coupled differential equations which give the rate of change of heart rate and the rate of change of exercise intensity is used. The modifications introduced to the existing model are justified and discussed in detail, while models of blood lactate accumulation in respect to time and exercise intensity are also presented. The main modification is that the proposed model has now only one parameter which reflects the overall cardiovascular condition of the individual. The time elapsed after the beginning of the exercise, the intensity of the exercise, as well as blood lactate are also taken into account. Application of the model provides information regarding the individual's cardiovascular condition and is able to detect possible changes in it, across the data recording periods. To demonstrate examples of successful numerical fit of the model, constant intensity experimental heart rate data sets of two individuals have been selected and numerical optimization was implemented. In addition, numerical simulations provided predictions for various exercise intensities and various cardiovascular condition levels. The proposed model can serve as a powerful tool for a complete means of heart rate analysis, not only in exercise physiology (for efficiently designing training sessions for healthy subjects but also in the areas of cardiovascular health and rehabilitation (including application in population groups for which direct heart rate recordings at intense exercises are not possible or not allowed, such as elderly or pregnant women.
Zakynthinaki, Maria S.
2015-01-01
The objective of the present study was to formulate a simple and at the same time effective mathematical model of heart rate kinetics in response to movement (exercise). Based on an existing model, a system of two coupled differential equations which give the rate of change of heart rate and the rate of change of exercise intensity is used. The modifications introduced to the existing model are justified and discussed in detail, while models of blood lactate accumulation in respect to time and exercise intensity are also presented. The main modification is that the proposed model has now only one parameter which reflects the overall cardiovascular condition of the individual. The time elapsed after the beginning of the exercise, the intensity of the exercise, as well as blood lactate are also taken into account. Application of the model provides information regarding the individual’s cardiovascular condition and is able to detect possible changes in it, across the data recording periods. To demonstrate examples of successful numerical fit of the model, constant intensity experimental heart rate data sets of two individuals have been selected and numerical optimization was implemented. In addition, numerical simulations provided predictions for various exercise intensities and various cardiovascular condition levels. The proposed model can serve as a powerful tool for a complete means of heart rate analysis, not only in exercise physiology (for efficiently designing training sessions for healthy subjects) but also in the areas of cardiovascular health and rehabilitation (including application in population groups for which direct heart rate recordings at intense exercises are not possible or not allowed, such as elderly or pregnant women). PMID:25876164
Reactor Physics Analysis Models for a CANDU Reactor
Choi, Hang Bok
2007-10-15
Canada deuterium uranium (CANDU) reactor physics analysis is typically performed in three steps. At first, macroscopic cross-sections of the reference lattice is produced by modeling the reference fuel channel. Secondly macroscopic cross-sections of reactivity devices in the reactor are generated. The macroscopic cross-sections of a reactivity device are calculated as incremental cross-sections by subtracting macroscopic cross-sections of a three-dimensional lattice without reactivity device from those of a three-dimensional lattice with a reactivity device. Using the macroscopic cross-sections of the reference lattice and incremental cross-sections of the reactivity devices, reactor physics calculations are performed. This report summarizes input data of typical CANDU reactor physics codes, which can be utilized for the future CANDU reactor physics analysis.
Reactor Physics Analysis Models for a CANDU Reactor
Choi, Hang Bok
2007-10-15
Canada deuterium uranium (CANDU) reactor physics analysis is typically performed in three steps. At first, macroscopic cross-sections of the reference lattice is produced by modeling the reference fuel channel. Secondly macroscopic cross-sections of reactivity devices in the reactor are generated. The macroscopic cross-sections of a reactivity device are calculated as incremental cross-sections by subtracting macroscopic cross-sections of a three-dimensional lattice without reactivity device from those of a three-dimensional lattice with a reactivity device. Using the macroscopic cross-sections of the reference lattice and incremental cross-sections of the reactivity devices, reactor physics calculations are performed. This report summarizes input data of typical CANDU reactor physics codes, which can be utilized for the future CANDU reactor physics analysis.
Optimization of chemical reactor feed by simulations based on a kinetic approach.
Guinand, Charles; Dabros, Michal; Roduit, Bertrand; Meyer, Thierry; Stoessel, Francis
2014-10-01
Chemical incidents are typically caused by loss of control, resulting in runaway reactions or process deviations in different stages of the production. In the case of fed-batch reactors, the problem generally encountered is the accumulation of heat. This is directly related to the temperature of the process, the reaction kinetics and adiabatic temperature rise, which is the maximum temperature attainable in the event of cooling failure. The main possibility to control the heat accumulation is the use of a well-controlled adapted feed. The feed rate can be adjusted by using reaction and reactor dynamic models coupled to Model Predictive Control. Thereby, it is possible to predict the best feed profile respecting the safety constraints.
Aromatization of light naphtha fractions on zeolites 1: Kinetic model
Rovenskaja Svetlana A.
2003-01-01
Full Text Available On the basis of analyzing kinetic experimental data performed in laboratory integral reactors a lumping kinetic model of the "Zeoforming" process was developed. A reaction scheme of the lumped components was proposed, that was adapted to the technological requirements. The reaction rate constants and activation energies were estimated, that are valid for certain feed compositions. The model is intended for further modeling and optimization of the process.
Héctor Armando Durán Peralta
2010-04-01
Full Text Available The stability of reactors having encompassing concentration and temperature parameters, such as continuous flow stirred tank reactors (CSTR, has been widely explored in the literature; however, there are few papers about the stability of tubular reactor having distributed spatial concentration and temperature parameters such as the plow flow tubular reactor (PFTR. This paper analyses the stability of isothermal and non-isothermal PFTR reactors using the Lyapunov functional method. The first order kinetic reaction was selected because one of this paper’s oblectives was to apply Lyapunov functionals to stability analysis of distributed parameter reactors (technique used in electrical engineering systems’ stability analysis. The stability analysis revealed asymptotically stable tempe- rature and concentration profiles for isothermal PFTR, non-isothermal PFTR with kinetic constant independent of temperature and adiabatic non-isothermal PFTR. Analysis revealed an asymptotically stability region for the heat exchange reactor and an uncertain region where it may have oscillations.
A new approach for development of kinetics of wastewater treatment in aerobic biofilm reactor
Goswami, S.; Sarkar, S.; Mazumder, D.
2017-09-01
Biofilm process is widely used for the treatment of a variety of wastewater especially containing slowly biodegradable substances. It provides resistance against toxic environment and is capable of retaining biomass under continuous operation. Development of kinetics is very much pertinent for rational design of a biofilm process for the treatment of wastewater with or without inhibitory substances. A simple approach for development of such kinetics for an aerobic biofilm reactor has been presented using a novel biofilm model. The said biofilm model is formulated from the correlations between substrate concentrations in the influent/effluent and at biofilm liquid interface along with substrate flux and biofilm thickness complying Monod's growth kinetics. The methodology for determining the kinetic coefficients for substrate removal and biomass growth has been demonstrated stepwise along with graphical representations. Kinetic coefficients like K, k, Y, b t, b s, and b d are determined either from the intercepts of X- and Y-axis or from the slope of the graphical plots.
A new approach for development of kinetics of wastewater treatment in aerobic biofilm reactor
Goswami, S.; Sarkar, S.; Mazumder, D.
2016-02-01
Biofilm process is widely used for the treatment of a variety of wastewater especially containing slowly biodegradable substances. It provides resistance against toxic environment and is capable of retaining biomass under continuous operation. Development of kinetics is very much pertinent for rational design of a biofilm process for the treatment of wastewater with or without inhibitory substances. A simple approach for development of such kinetics for an aerobic biofilm reactor has been presented using a novel biofilm model. The said biofilm model is formulated from the correlations between substrate concentrations in the influent/effluent and at biofilm liquid interface along with substrate flux and biofilm thickness complying Monod's growth kinetics. The methodology for determining the kinetic coefficients for substrate removal and biomass growth has been demonstrated stepwise along with graphical representations. Kinetic coefficients like K, k, Y, b t, b s, and b d are determined either from the intercepts of X- and Y-axis or from the slope of the graphical plots.
Reaction Kinetics of Aniline Synthetic Wastewater Treatment by Moving Bed Biofilm Reactor
H Ganjidoust
2009-07-01
Full Text Available "n "nBackground and Objectives: Experiments were conducted to investigate the behavior of Moving Bed Biofilm Reactor (MBBR as a novel aerobic process for treatment of aniline synthetic wastewater as a hard biodegradable compound is commonly used in number of industrial processes. The objective of this paper is evaluation of MBBR in different conditions for treatment of aniline and determination of reaction kinetics."nMaterials and Methods: In the MBBRs, different carriers are used to maximize the active biofilm surface area in the reactors. In this study, the reactor was filled with Light Expanded Clay Aggregate (LECA as carriers. Evaluation of the reactor efficiency was done at different retention time of 8, 24, 48 and 72 hours with an influent COD from 100 to 3500 mg/L (filling ratio of 50%. After obtaining removal efficiencies, effluent concentration of aniline was measured by adsorption spectrum and maladaptive municipal wastewater treatment plant sludge in batch conditions for confidence of aniline biodegradation and its adsorption to the sludge mass. "nResults:The maximum obtained removal efficiencies were 91% (influent COD=2000 mg/L after 72 hours. Biodegradation of aniline in MBBR has been also approved by NMR spectrum tests. Finally experimental data has indicated that Grau second order model and Stover-Kincannon were the best models to describe substrate loading removal rate for aniline."nConclusion:biological treatment of aniline wastewater compared to other researchers methods.
Kinetics of municipal sewage degradation in EGSB and UASB reactors at 10 ℃
无
2008-01-01
Kinetics of municipal sewage degradation in Expanded Granular Sludge Bed(EGSB)and Up-flow Anaerobic Sludge Blanket(UASB)reactors at 10℃ were investigated via continuous experimental equipments.The results indicated that the whole reaction process can be simulated by the first-order dynamic equation model.Dynamic parameters such as k,Vmax and Ks of UASB in hydrolysis acidification stage were 1.08 d-1,2.8 d-1 and 372 mg/L comparing to those of 1.18 d-1,3.5 d-1 and 112 mg/L in the methanogenesis stage respecti...
RNA-protein binding kinetics in an automated microfluidic reactor.
Ridgeway, William K; Seitaridou, Effrosyni; Phillips, Rob; Williamson, James R
2009-11-01
Microfluidic chips can automate biochemical assays on the nanoliter scale, which is of considerable utility for RNA-protein binding reactions that would otherwise require large quantities of proteins. Unfortunately, complex reactions involving multiple reactants cannot be prepared in current microfluidic mixer designs, nor is investigation of long-time scale reactions possible. Here, a microfluidic 'Riboreactor' has been designed and constructed to facilitate the study of kinetics of RNA-protein complex formation over long time scales. With computer automation, the reactor can prepare binding reactions from any combination of eight reagents, and is optimized to monitor long reaction times. By integrating a two-photon microscope into the microfluidic platform, 5-nl reactions can be observed for longer than 1000 s with single-molecule sensitivity and negligible photobleaching. Using the Riboreactor, RNA-protein binding reactions with a fragment of the bacterial 30S ribosome were prepared in a fully automated fashion and binding rates were consistent with rates obtained from conventional assays. The microfluidic chip successfully combines automation, low sample consumption, ultra-sensitive fluorescence detection and a high degree of reproducibility. The chip should be able to probe complex reaction networks describing the assembly of large multicomponent RNPs such as the ribosome.
Neutrino Mixing Discriminates Geo-reactor Models
Dye, S T
2009-01-01
Geo-reactor models suggest the existence of natural nuclear reactors at different deep-earth locations with loosely defined output power. Reactor fission products undergo beta decay with the emission of electron antineutrinos, which routinely escape the earth. Neutrino mixing distorts the energy spectrum of the electron antineutrinos. Characteristics of the distorted spectrum observed at the earth's surface could specify the location of a geo-reactor, discriminating the models and facilitating more precise power measurement. The existence of a geo-reactor with known position could enable a precision measurement of the neutrino oscillation parameter delta-mass-squared.
Kinetic modelling of the Fischer-Tropsch synthesis
Gambaro, C.; Pollesel, P.; Zennaro, R. [Eni S.p.A., San Donato Milanese (Italy); Lietti, L.; Tronconi, E. [Politecnico di Milano (Italy)
2006-07-01
In this work the development of a CO conversion kinetic model of the Fischer-Tropsch process will be presented. Kinetic data were produced testing a Co-based catalyst on two lab units, equipped with a slurry autoclave and a fixed bed reactor respectively. Accordingly, information on the catalytic performances of the same catalyst in two reactor configurations were also obtained. The experimental results were then analyzed with different kinetic models, available in the literature: two mechanistic models, derived by Sarup-Wojciechowski and Yates-Satterfield, and a simple power law rate expression were compared. The parameters of the different rate expressions were estimated by non-linear regression of the kinetic data collected on the two lab units. (orig.)
Kinetic studies of elemental mercury adsorption in activated carbon fixed bed reactor.
Skodras, G; Diamantopoulou, Ir; Pantoleontos, G; Sakellaropoulos, G P
2008-10-01
Activated carbons are suitable materials for Hg(0) adsorption in fixed bed operation or in injection process. The fixed bed tests provide good indication of activated carbons effectiveness and service lives, which depend on the rates of Hg(0) adsorption. In order to correlate fixed bed properties and operation conditions, with their adsorptive capacity and saturation time, Hg(0) adsorption tests were realized in a bench-scale unit, consisted of F400 activated carbon fixed bed reactor. Hg(0) adsorption tests were conducted at 50 degrees C, under 0.1 and 0.35 ng/cm(3) Hg(0) initial concentrations and with carbon particle sizes ranging between 75-106 and 150-250 microm. Based on the experimental breakthrough data, kinetic studies were performed to investigate the mechanism of adsorption and the rate controlling steps. Kinetic models evaluated include the Fick's intraparticle diffusion equation, the pseudo-first order model, the pseudo-second order model and Elovich kinetic equation. The obtained experimental results revealed that the increase in particle size resulted in significant decrease of breakthrough time and mercury adsorptive capacity, due to the enhanced internal diffusion limitations and smaller external mass transfer coefficients. Additionally, higher initial mercury concentrations resulted in increased breakthrough time and mercury uptake. From the kinetic studies results it was observed that all the examined models describes efficiently Hg(0) breakthrough curves, from breakpoint up to equilibrium time. The most accurate prediction of the experimental data was achieved by second order model, indicating that the chemisorption rate seems to be the controlling step in the procedure. However, the successful attempt to describe mercury uptake with Fick's diffusion model and the first order kinetic model, reveals that the adsorption mechanism studied was complex and followed both surface adsorption and particle diffusion.
A novel reactor for determination of kinetics for solid catalyzed gas reactions
Borman, P.C.; Borman, P.C.; Bos, A.N.R.; Bos, A.N.R.; Westerterp, K.R.
1994-01-01
A novel perfectly mixed laboratory reactor for determining kinetics of heterogeneously catalyzed gas-phase reactions has been developed. Perfect mixing is achieved by circulating the gas in the reactor using an axial flow impeller in a well streamlined enclosure. Pellets are fixed in a rectangular
A novel reactor for determination of kinetics for solid catalyzed gas reactions
Borman, P.C.; Bos, A.N.R.; Westerterp, K.R.
1994-01-01
A novel perfectly mixed laboratory reactor for determining kinetics of heterogeneously catalyzed gas-phase reactions has been developed. Perfect mixing is achieved by circulating the gas in the reactor using an axial flow impeller in a well streamlined enclosure. Pellets are fixed in a rectangular o
Reactor for In-Situ Measurements of Spatially Resolved Kinetic Data in Heterogeneous Catalysis
Horn, R; Korup, O.; Geske, M.; Zavyalova, U.; Oprea, I.; Schlögl, R.
2010-01-01
The present work describes a reactor that allows in-situ measurements of spatially resolved kinetic data in heterogenous catalysis. The reactor design allows measurements up to temperatures of 1300 ±C and 45 bar pressure, i.e. conditions of industrial relevance. The reactor involves reactants flowing through a solid catalyst bed containing a sampling capillary with a side sampling orifice through which a small fraction of the reacting fluid (gas or liquid) is transferred into an analytical de...
Biodegradation kinetics during different start up of the anaerobic tapered fluidized bed reactor
Rangasamy Parthiban
2011-10-01
Full Text Available Kinetic study for different start up conditions of the anaerobic digestion of wastewater derived from the sago processingfrom tubers of tapioca (Mannihot utillisema is discussed. The experiment is carried out with synthetic waste water usinga tapered fluidized bed reactor. Mesoporous granulated activated carbon is used as a bacterial support. The kinetic modelfollows half order kinetics for substrate utilization and for methane formation and it exhibits an order of 0.20 during thestart up of the reactor without acclimatization. For the remaining start up with acclimatized sludge, kinetic parameters areexpressed in terms of Langmuir-Hinshelwood kinetics for the substrate utilization. The methane formation kinetics followsan order of the reaction as 0.30. The values of the kinetic constants are in the range of 0.13–0.21.
Onsager reciprocity principle for kinetic models and kinetic schemes
Mahendra, Ajit Kumar
2013-01-01
Boltzmann equation requires some alternative simpler kinetic model like BGK to replace the collision term. Such a kinetic model which replaces the Boltzmann collision integral should preserve the basic properties and characteristics of the Boltzmann equation and comply with the requirements of non equilibrium thermodynamics. Most of the research in development of kinetic theory based methods have focused more on entropy conditions, stability and ignored the crucial aspect of non equilibrium thermodynamics. The paper presents a new kinetic model formulated based on the principles of non equilibrium thermodynamics. The new kinetic model yields correct transport coefficients and satisfies Onsager's reciprocity relationship. The present work also describes a novel kinetic particle method and gas kinetic scheme based on this linkage of non-equilibrium thermodynamics and kinetic theory. The work also presents derivation of kinetic theory based wall boundary condition which complies with the principles of non-equili...
Kinetics Modeling of Cancer Immunology.
1986-05-09
CANCER IMMUNOLOGY -1 DTICS ELECTED SEP 9 8 UNITED STATES NAVAL ACADEMY ANNAPOLIS, MARYLAND V ,1986 %,e docment ha le approved for public A." I and sale...1986 4. TITLE (and Subtitle) S. TYPE OF REPORT & PERIOD COVERED KINETICS MODELING OF CANCER IMMUNOLOGY Final: 1985/1986 6. PERFORMING ORG. REPORT...137 (1986) "Kinetics Modeling of Cancer Immunology " A Trident Scholar Project Report by Midn I/C Scott Helmers, Class of 1986 United States Naval
7-lump kinetic model for residual oil catalytic cracking
XU Ou-guan; SU Hong-ye; MU Sheng-jing; CHU Jian
2006-01-01
In this paper a novel 7-lump kinetic model is proposed to describe residual oil catalytic cracking, in which coke is lumped separately for accurate prediction. The reactor block is modeled as a combination of an ideal pipe flow reactor (PFR)and a continuously stirred tank reactor (CSTR). Unit factors are designed to correct the deviation between model predictions and practical plant data and tuned by modified Levenberg-Marquardt algorithm. The parameters estimated are reliable and good agreement between the model predictions and plant observations is observed. The model helps us get good insight into the performance of an industrial riser reactor that would be useful for optimization of residual oil catalytic cracking.
New method for the determination of precipitation kinetics using a laminar jet reactor
Al-Tarazi, Mousa; Heesink, A. Bert M.; Versteeg, Geert F.
2005-01-01
In this paper a new experimental method for determining the kinetics of fast precipitation reactions is introduced. Use is made of a laminar jet reactor, which is also frequently applied to determine the kinetics of homogeneous gas-liquid reactions. The liquid containing one or more of the precipita
New method for the determination of precipitation kinetics using a laminar jet reactor
Al-Tarazi, Mousa; Heesink, A. Bert M.; Versteeg, Geert F.
2005-01-01
In this paper a new experimental method for determining the kinetics of fast precipitation reactions is introduced. Use is made of a laminar jet reactor, which is also frequently applied to determine the kinetics of homogeneous gas–liquid reactions. The liquid containing one or more of the precipita
Novel swirl-flow reactor for kinetic studies of semiconductor photocatalysis
Ray, A.K; Beenackers, A.A C M
1997-01-01
A new two-phase swirl-flow monolithic-type reactor was designed to study the kinetics of heterogeneous photocatalytic processes on immobilized semiconductor catalysts. True kinetic rate constants for destruction of a textile dye were measured as a function of wavelength of light intensity and angle
Nageswara Rao, Neti; Rohit, Misra; Nitin, Gedam; Parameswaran, P N; Astik, J K
2009-08-01
The electrooxidation of high strength leachate from an industrial solid waste landfill site was carried out in a three-dimensional carbon bed electrode reactor (TDR). This paper discusses the kinetics and mechanism of electrooxidation on the basis of time course variation of COD, TOC and TKN (total Kjeldahl nitrogen) from the raw leachate. The batch experiments were run at different applied currents (1-3 A) for a period of 6h. A two-stage pseudo-first order reaction kinetics model was developed based on the initial rapid removal of pollutants (Phase I) followed by slow oxidation kinetics (Phase II). About 60-64% COD was removed within 1h with a rate constant 5.83 x 10(-3) min(-1) in Phase I, which was near 5-7 times greater than that of Phase II (0.81-1.03 x 10(-3)min(-1)). The mineralization efficiency was found to be significant in the range 0.83-0.84. The apparent faradic efficiency and specific energy consumption for COD removal were also estimated. The mechanism of electrooxidation was discussed with the help of adsorption, kinetic and SEM results.
MODELING STYRENE HYDROGENATION KINETICS USING PALLADIUM CATALYSTS
G. T. Justino
Full Text Available Abstract The high octane number of pyrolysis gasoline (PYGAS explains its insertion in the gasoline pool. However, its use is troublesome due to the presence of gum-forming chemicals which, in turn, can be removed via hydrogenation. The use of Langmuir-Hinshelwood kinetic models was evaluated for hydrogenation of styrene, a typical gum monomer, using Pd/9%Nb2O5-Al2O3 as catalyst. Kinetic models accounting for hydrogen dissociative and non-dissociative adsorption were considered. The availability of one or two kinds of catalytic sites was analyzed. Experiments were carried out in a semi-batch reactor at constant temperature and pressure in the absence of transport limitations. The conditions used in each experiment varied between 16 - 56 bar and 60 - 100 ºC for pressure and temperature, respectively. The kinetic models were evaluated using MATLAB and EMSO software. Models using adsorption of hydrogen and organic molecules on the same type of site fitted the data best.
Estimation of Kinetic Parameters in an Automotive SCR Catalyst Model
Åberg, Andreas; Widd, Anders; Abildskov, Jens;
2016-01-01
A challenge during the development of models for simulation of the automotive Selective Catalytic Reduction catalyst is the parameter estimation of the kinetic parameters, which can be time consuming and problematic. The parameter estimation is often carried out on small-scale reactor tests, or p...
Crystallization Kinetics within a Generic Modelling Framework
Meisler, Kresten Troelstrup; von Solms, Nicolas; Gernaey, Krist
2013-01-01
An existing generic modelling framework has been expanded with tools for kinetic model analysis. The analysis of kinetics is carried out within the framework where kinetic constitutive models are collected, analysed and utilized for the simulation of crystallization operations. A modelling...... procedure is proposed to gain the information of crystallization operation kinetic model analysis and utilize this for faster evaluation of crystallization operations....
Hummel, David William, E-mail: hummeld@mcmaster.ca; Novog, David Raymond
2016-03-15
Highlights: • A coupled spatial kinetics and thermalhydraulics model of the PT-SCWR was created. • Positive power excursions were demonstrated during accident-like transients. • The reactor will inherently self-shutdown in such transients with some delay. • A fast-acting shutdown system would limit the consequences of the power pulse. - Abstract: The Canadian Supercritical Water-cooled Reactor concept, as an evolution of the CANada Deuterium Uranium (CANDU) reactor, includes both pressure tubes and a low temperature heavy water moderator. The current Pressure Tube type SCWR (PT-SCWR) concept features 64-element fuel assemblies placed within High Efficiency Re-entrant Channels (HERCs) that connect to core inlet and outlet plena. Among current SCWR concepts the PT-SCWR is unique in that the HERC separates multiple coolant and moderator regions, giving rise to coupled neutronic-thermalhydraulic feedbacks beyond those present in CANDU or contemporary Light Water Reactors. The objective of this work was thus to model the coupled neutronic-thermal hydraulic properties of the PT-SCWR to establish the impact of these multiple regions on the core's transient behavior. To that end, the features of the PT-SCWR were first modeled with the neutron transport code DRAGON to create a database of homogenized and condensed cross-sections and thermalhydraulic feedback coefficients. These were used as input to a core-level neutron diffusion model created with the code DONJON. The behavior of the primary heat transport system was modeled with the thermalhydraulic system code CATHENA. A procedure was developed to couple the outputs of DONJON and CATHENA, facilitating three-dimensional spatial neutron kinetics and coupled thermalhydraulic analysis of the PT-SCWR core. Several postulated transients were initiated within the coupled model by changing the core inlet and outlet boundary conditions. Decreasing coolant density around the fuel was demonstrated to produce positive
Swain, Basudev; Hong, Myung Hwan; Kang, Lee-Seung; Lee, Chan Gi
2016-11-01
With the use of a microfluidic-assisted combinatorial reactor, the synthesis of CdSe quantum dots was optimized by varying one parameter at a time, and the isothermal growth kinetics of CdSe quantum dots using various models was analyzed. To understand precisely the nucleation and growth characteristics of CdSe quantum dots (QDs), we synthesized the CdSe QDs using various experimental conditions. Different model equations, like acceleratory growth-time curves, sigmoidal growth-time curves or Johnson-Mehl-Avrami-Kolmogorov (JMAK), acceleratory growthtime curves based on diffusion, geometric model growth-time curves, and nth order growth-time curves were fitted. Among all growth models, the JMAK model with α = 1 - {e^{ - {{(kt)}^n}}}, and n = 1 was the best fitting model with the MATLAB interactive curve-fitting procedure were used. Errors associated with the best-fitting model and statistics for the goodness of fit were analyzed. Most of the models were not as good as the other than the proposed model. The errors associated with the proposed model were minimal, and the growth kinetics and other associated statistical factors are very similar, for all the variables investigated. The minimal error associated with the reproducibility and the similar data for growth kinetics for all studied parameters indicated that microfluidic-assisted combinatorial synthesis can be used in the industrial production of QDs. By using the proposed model to obtain an understanding of growth of QDs, their size and properties can be managed and simulated.
FX2-TH: a two-dimensional nuclear reactor kinetics code with thermal-hydraulic feedback
Shober, R.A.; Daly, T.A.; Ferguson, D.R.
1978-10-01
FX2-TH is a two-dimensional, time-dependent nuclear reactor kinetics program with thermal and hydraulic feedback. The neutronics model used is multigroup neutron diffusion theory. The following geometry options are available: x, r, x-y, r-z, theta-r, and triangular. FX2-TH contains two basic thermal and hydraulic models: a simple adiabatic fuel temperature calculation, and a more detailed model consisting of an explicit representation of a fuel pin, gap, clad, and coolant. FX2-TH allows feedback effects from both fuel temperature (Doppler) and coolant temperature (density) changes. FX2-TH will calculate a consistent set of steady state conditions by iterating between the neutronics and thermal-hydraulics until convergence is reached. The time-dependent calculation is performed by the use of the improved quasistatic method. A disk editing capability is available. FX2-TH is operational on IBM system 360 or 370 computers and on the CDC 7600.
Reactor modeling in heterogeneous photocatalysis: toxicity and biodegradability assessment.
Satuf, M L; José, S; Paggi, J C; Brandi, R J; Cassano, A E; Alfano, O M
2010-01-01
Photocatalysis employing titanium dioxide is a useful method to degrade a wide variety of organic and inorganic pollutants from water and air. However, the application of this advanced oxidation process at industrial scale requires the development of mathematical models to design and scale-up photocatalytic reactors. In the present work, intrinsic kinetic expressions previously obtained in a laboratory reactor are employed to predict the performance of a bench scale reactor of different configuration and operating conditions. 4-Chlorophenol was chosen as the model pollutant. The toxicity and biodegradability of the irradiated mixture in the bench photoreactor was also assessed. Good agreement was found between simulation and experimental data. The root mean square error of the estimations was 9.9%. The photocatalytic process clearly enhances the biodegradability of the reacting mixture, and the initial toxicity of the pollutant was significantly reduced by the treatment.
Sumantri, Indro; Purwanto, Budiyono
2015-12-01
The characteristic of wastewater of food industries with preservative substances is high content of organic substances, degradable and high total suspended solid. High organic content in this waste forced the treatment is biologically and pointed out to anaerobic treatment. Anaerobic showed the better performance of degradation than aerobic for high content organic and also for toxic materials. During that day the treatment of food wastewater is aerobically which is high consume of energy required and high volume of sludge produced. The advantage of anaerobic is save high energy, less product of sludge, less requirement of nutrients of microorganism and high efficiency reduction of organic load. The high efficiency of reduction will reduce the load of further treatment, so that, the threshold limit based on the regulation would be easy to achieve. Research of treatment of wastewater of food industries would be utilized by both big scale industries and small industries using addition of preservative substances. The type reactor of anaerobic process is anaerobic baffled reactor that will give better contact between wastewater and microorganism in the sludge. The variables conducted in this research are the baffled configuration, sludge height, preservative agent contents, hydralic retention time and influence of micro nutrients. The respons of this research are the COD effluent, remaining preservative agent, pH, formation of volatile fatty acid and total suspended solid. The result of this research is kinetic model of the anaerobic baffled reactor, reaction kinetic of preservative agent degradation and technology of treatment wastewater contains preservative agent. The benefit of this research is to solve the treatment of wastewater of food industries with preservative substance in order to achieve wastewater limit regulation and also to prevent the environmental deterioration.
Sumantri, Indro; Purwanto,; Budiyono [Chemical Engineering Department, Faculty of Engineering, Diponegoro University Jl. Prof. H. Soedarto, SH, Kampus Baru Tembalang, Semarang (Indonesia)
2015-12-29
The characteristic of wastewater of food industries with preservative substances is high content of organic substances, degradable and high total suspended solid. High organic content in this waste forced the treatment is biologically and pointed out to anaerobic treatment. Anaerobic showed the better performance of degradation than aerobic for high content organic and also for toxic materials. During that day the treatment of food wastewater is aerobically which is high consume of energy required and high volume of sludge produced. The advantage of anaerobic is save high energy, less product of sludge, less requirement of nutrients of microorganism and high efficiency reduction of organic load. The high efficiency of reduction will reduce the load of further treatment, so that, the threshold limit based on the regulation would be easy to achieve. Research of treatment of wastewater of food industries would be utilized by both big scale industries and small industries using addition of preservative substances. The type reactor of anaerobic process is anaerobic baffled reactor that will give better contact between wastewater and microorganism in the sludge. The variables conducted in this research are the baffled configuration, sludge height, preservative agent contents, hydralic retention time and influence of micro nutrients. The respons of this research are the COD effluent, remaining preservative agent, pH, formation of volatile fatty acid and total suspended solid. The result of this research is kinetic model of the anaerobic baffled reactor, reaction kinetic of preservative agent degradation and technology of treatment wastewater contains preservative agent. The benefit of this research is to solve the treatment of wastewater of food industries with preservative substance in order to achieve wastewater limit regulation and also to prevent the environmental deterioration.
Tang, Wen-Tao; Dai, Ji; Liu, Rulong; Chen, Guang-Hao
2015-12-15
Our previous study has confirmed the feasibility of using seawater as an economical precipitant for urine phosphorus (P) precipitation. However, we still understand very little about the ureolysis in the Seawater-based Urine Phosphorus Recovery (SUPR) system despite its being a crucial step for urine P recovery. In this study, batch experiments were conducted to investigate the kinetics of microbial ureolysis in the seawater-urine system. Indigenous bacteria from urine and seawater exhibited relatively low ureolytic activity, but they adapted quickly to the urine-seawater mixture during batch cultivation. During cultivation, both the abundance and specific ureolysis rate of the indigenous bacteria were greatly enhanced as confirmed by a biomass-dependent Michaelis-Menten model. The period for fully ureolysis was decreased from 180 h to 2.5 h after four cycles of cultivation. Based on the successful cultivation, a lab-scale SUPR reactor was set up to verify the fast ureolysis and efficient P recovery in the SUPR system. Nearly complete urine P removal was achieved in the reactor in 6 h without adding any chemicals. Terminal Restriction Fragment Length Polymorphism (TRFLP) analysis revealed that the predominant groups of bacteria in the SUPR reactor likely originated from seawater rather than urine. Moreover, batch tests confirmed the high ureolysis rates and high phosphorus removal efficiency induced by cultivated bacteria in the SUPR reactor under seawater-to-urine mixing ratios ranging from 1:1 to 9:1. This study has proved that the enrichment of indigenous bacteria in the SUPR system can lead to sufficient ureolytic activity for phosphate precipitation, thus providing an efficient and economical method for urine P recovery.
Li, Su-Juan; Wang, Chen; Wu, Zeng-Qiang; Xu, Jing-Juan; Xia, Xing-Hua; Chen, Hong-Yuan
2010-09-01
To understand the fundamentals of enzymatic reactions confined in micro-/nanosystems, the construction of a small enzyme reactor coupled with an integrated real-time detection system for monitoring the kinetic information is a significant challenge. Nano-enzyme array reactors were fabricated by covalently linking enzymes to the inner channels of a porous anodic alumina (PAA) membrane. The mechanical stability of this nanodevice enables us to integrate an electrochemical detector for the real-time monitoring of the formation of the enzyme reaction product by sputtering a thin Pt film on one side of the PAA membrane. Because the enzymatic reaction is confined in a limited nanospace, the mass transport of the substrate would influence the reaction kinetics considerably. Therefore, the oxidation of glucose by dissolved oxygen catalyzed by immobilized glucose oxidase was used as a model to investigate the mass-transport-related enzymatic reaction kinetics in confined nanospaces. The activity and stability of the enzyme immobilized in the nanochannels was enhanced. In this nano-enzyme reactor, the enzymatic reaction was controlled by mass transport if the flux was low. With an increase in the flux (e.g., >50 microL min(-1)), the enzymatic reaction kinetics became the rate-determining step. This change resulted in the decrease in the conversion efficiency of the nano-enzyme reactor and the apparent Michaelis-Menten constant with an increase in substrate flux. This nanodevice integrated with an electrochemical detector could help to understand the fundamentals of enzymatic reactions confined in nanospaces and provide a platform for the design of highly efficient enzyme reactors. In addition, we believe that such nanodevices will find widespread applications in biosensing, drug screening, and biochemical synthesis.
Dynamic model of Fast Breeder Test Reactor
Vaidyanathan, G., E-mail: vaidya@igcar.gov.i [Fast Reactor Technology Group, Indira Gandhi Center for Atomic Research, Kalpakkam (India); Kasinathan, N.; Velusamy, K. [Fast Reactor Technology Group, Indira Gandhi Center for Atomic Research, Kalpakkam (India)
2010-04-15
Fast Breeder Test Reactor (FBTR) is a 40 M Wt/13.2 MWe sodium cooled reactor operating since 1985. It is a loop type reactor. As part of the safety analysis the response of the plant to various transients is needed. In this connection a computer code named DYNAM was developed to model the reactor core, the intermediate heat exchanger, steam generator, piping, etc. This paper deals with the mathematical model of the various components of FBTR, the numerical techniques to solve the model, and comparison of the predictions of the code with plant measurements. Also presented is the benign response of the plant to a station blackout condition, which brings out the role of the various reactivity feedback mechanisms combined with a gradual coast down of reactor sodium flow.
Towards an efficient multiphysics model for nuclear reactor dynamics
Obaidurrahman K.
2015-01-01
Full Text Available Availability of fast computer resources nowadays has facilitated more in-depth modeling of complex engineering systems which involve strong multiphysics interactions. This multiphysics modeling is an important necessity in nuclear reactor safety studies where efforts are being made worldwide to combine the knowledge from all associated disciplines at one place to accomplish the most realistic simulation of involved phenomenon. On these lines coupled modeling of nuclear reactor neutron kinetics, fuel heat transfer and coolant transport is a regular practice nowadays for transient analysis of reactor core. However optimization between modeling accuracy and computational economy has always been a challenging task to ensure the adequate degree of reliability in such extensive numerical exercises. Complex reactor core modeling involves estimation of evolving 3-D core thermal state, which in turn demands an expensive multichannel based detailed core thermal hydraulics model. A novel approach of power weighted coupling between core neutronics and thermal hydraulics presented in this work aims to reduce the bulk of core thermal calculations in core dynamics modeling to a significant extent without compromising accuracy of computation. Coupled core model has been validated against a series of international benchmarks. Accuracy and computational efficiency of the proposed multiphysics model has been demonstrated by analyzing a reactivity initiated transient.
Park, Young-Hun; Kim, Jinsoo; Kim, Seung-Soo; Park, Young-Kwon
2009-01-01
In this work, pyrolysis characteristics were investigated using thermogravimetric analysis (TGA) at heating rates of 5-20 degrees C/min. Most of the materials were decomposed between 330 degrees C and 370 degrees C at each heating rate. The average activation energy was 236.2 kJ/mol when the pyrolytic conversion increased from 5% to 70%. The pyrolysis kinetics of oak trees was also investigated experimentally and mathematically. The experiments were carried out in a tubing reactor at a temperature range of 330-370 degrees C with a reaction time of 2-8 min. A lump model of combined series and parallel reactions for bio-oil and gas formation was proposed. The kinetic parameters were determined by nonlinear least-squares regression from the experimental data. It was found from the reaction kinetic constants that the predominant reaction pathway from the oak trees was to bio-oil formation rather than to gas formation at the investigated temperature range.
Chemical kinetics and combustion modeling
Miller, J.A. [Sandia National Laboratories, Livermore, CA (United States)
1993-12-01
The goal of this program is to gain qualitative insight into how pollutants are formed in combustion systems and to develop quantitative mathematical models to predict their formation rates. The approach is an integrated one, combining low-pressure flame experiments, chemical kinetics modeling, theory, and kinetics experiments to gain as clear a picture as possible of the process in question. These efforts are focused on problems involved with the nitrogen chemistry of combustion systems and on the formation of soot and PAH in flames.
Chemical reactor modeling multiphase reactive flows
Jakobsen, Hugo A
2014-01-01
Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics. The second edition consists of two volumes: Volume 1: Fundamentals. Volume 2: Chemical Engineering Applications In volume 1 most of the fundamental theory is presented. A few numerical model simulation application examples are given to elucidate the link between theory and applications. In volume 2 the chemical reactor equipment to be modeled are described. Several engineering models are introduced and discussed. A survey of the frequently used numerical methods, algorithms and schemes is provided. A few practical engineering applications of the modeling tools are presented and discussed. The working principles of several experimental techniques employed in order to get data for model validation are outlined. The monograph is based on lectures regularly taught in the fourth and fifth years graduate courses in transport phenomena and chemical reactor modeling, and in a post graduate course in modern reactor m...
Chiba, G.; Tsuji, M.; Narabayashi, T.
2014-04-01
In order to better predict a kinetic behavior of a nuclear fission reactor, an improvement of the delayed neutron parameters is essential. The present paper specifies important nuclear data for a reactor kinetics: Fission yield and decay constant data of 86Ge, some bromine isotopes, 94Rb, 98mY and some iodine isotopes. Their importance is quantified as sensitivities with a help of the adjoint kinetic equation, and it is found that they are dependent on an inserted reactivity (or a reactor period). Moreover, dependence of sensitivities on nuclear data files is also quantified using the latest files. Even though the currently evaluated data are used, there are large differences among different data files from a view point of the delayed neutrons.
Kinetic depletion model for pellet ablation
Kuteev, Boris V. [State Technical Univ., St. Petersburg (Russian Federation)
2001-11-01
A kinetic model for depletion effect, which determines pellet ablation when the pellet passes a rational magnetic surface, is formulated. The model predicts a moderate decrease of the ablation rate compared with the earlier considered monoenergy versions [1, 2]. For typical T-10 conditions the ablation rate reduces by a reactor of 2.5 when the 1-mm pellet penetrates through the plasma center. A substantial deceleration of pellets -about 15% per centimeter of low shire rational q region; is predicted. Penetration for Low Field Side and High Field Side injections is considered taking into account modification of the electron distribution function by toroidal magnetic field. It is shown that Shafranov shift and toroidal effects yield the penetration length for HFS injection higher by a factor of 1.5. This fact should be taken into account when plasma-shielding effects on penetration are considered. (author)
Biodegradation of phenanthrene in an anaerobic batch reactor: growth kinetics
H.S. Nasrollahzadeh
2010-07-01
Full Text Available The purpose of the present research was to demonstrate the ability of mixed consortia of microorganisms to degrade high concentrations of phenanthrene (PHE as the sole carbon source. Batch experiments were carried out by the induction of mineral salt medium containing PHE to the seed culture and monitoring PHE biodegradation. The microbial propagation was conducted using PHE concentrations in the range of 20 to 100 mg/l. The microbial growth on PHE was defined based on Monod and modified Logistic rate models. The kinetic studies revealed that maximum specific growth rates (μm for PHE concentrations of 20, 50 and 100 mg/l were 0.12, 0.23 and 0.035 h-1, respectively. The doubling times for microbial population in PHE concentrations of 20, 50 and 100 mg/l were 13, 15 and 17.5 h, respectively. Also, maximum cell dry weight (xm of 54.23 mg/l was achieved, while the inhibition coefficient was 0.023 h-1. It was observed that the experimental data were well represented by the proposed models. It was also found that the biodegradation of PHE was successfully performed by the isolated strains.
Kinetic and stoichiometric characterization of a fixed biofilm reactor by pulse respirometry
Ordaz, Alberto; Oliveira, Catarina S.; Quijano, Guilhermo; Ferreira, E. C.; Alves, M.M.; Thalasso, Frédéric
2012-01-01
An in situ respirometric technique was applied to a sequential biofilm batch reactor treating a synthetic wastewater containing acetate. In this reactor, inoculated with mixed liquor from a wastewater plant, unglazed ceramic tiles were used as support media while maintaining complete mixing regime. A total of 8 kinetic and stoichiometric parameters were determined by pulse respirometry, namely substrate oxidation yield, biomass growth yield, storage yield, storage growth yield, substrate affi...
Construction of the simplest model to explain complex receptor activation kinetics
Bywater, RP; Sorensen, A; Røgen, Peter;
2002-01-01
We study the mathematical solutions to the kinetic equations arising from various simple ligand-reactor models. Focusing on the prediction of the various models for the activity vs. concentration curve, we find that solutions to the kinetic equations arising from the so-called dimer model exibit...
A Review of Kinetic Modeling Methodologies for Complex Processes
de Oliveira Luís P.
2016-05-01
Full Text Available In this paper, kinetic modeling techniques for complex chemical processes are reviewed. After a brief historical overview of chemical kinetics, an overview is given of the theoretical background of kinetic modeling of elementary steps and of multistep reactions. Classic lumping techniques are introduced and analyzed. Two examples of lumped kinetic models (atmospheric gasoil hydrotreating and residue hydroprocessing developed at IFP Energies nouvelles (IFPEN are presented. The largest part of this review describes advanced kinetic modeling strategies, in which the molecular detail is retained, i.e. the reactions are represented between molecules or even subdivided into elementary steps. To be able to retain this molecular level throughout the kinetic model and the reactor simulations, several hurdles have to be cleared first: (i the feedstock needs to be described in terms of molecules, (ii large reaction networks need to be automatically generated, and (iii a large number of rate equations with their rate parameters need to be derived. For these three obstacles, molecular reconstruction techniques, deterministic or stochastic network generation programs, and single-event micro-kinetics and/or linear free energy relationships have been applied at IFPEN, as illustrated by several examples of kinetic models for industrial refining processes.
Generalized and Stability Rational Functions for Dynamic Systems of Reactor Kinetics
Ahmed E. Aboanber
2013-01-01
Full Text Available The base of reactor kinetics dynamic systems is a set of coupled stiff ordinary differential equations known as the point reactor kinetics equations. These equations which express the time dependence of the neutron density and the decay of the delayed neutron precursors within a reactor are first order nonlinear and essentially describe the change in neutron density within the reactor due to a change in reactivity. Outstanding the particular structure of the point kinetic matrix, a semianalytical inversion is performed and generalized for each elementary step resulting eventually in substantial time saving. Also, the factorization techniques based on using temporarily the complex plane with the analytical inversion is applied. The theory is of general validity and involves no approximations. In addition, the stability of rational function approximations is discussed and applied to the solution of the point kinetics equations of nuclear reactor with different types of reactivity. From the results of various benchmark tests with different types of reactivity insertions, the developed generalized Padé approximation (GPA method shows high accuracy, high efficiency, and stable character of the solution.
Growth kinetics of calcium fluoride at high supersaturation in a fluidized bed reactor.
Jiang, K; Zhou, K G; Yang, Y C; Du, H
2014-01-01
Crystallization process in a fluidized bed reactor (FBR) has been regarded as an environmentally friendly technology for the removal and recovery of fluoride from industrial wastewater. The growth kinetics of calcium fluoride at high supersaturation was studied for design, control, and operation of an FBR. The main variables, including supersaturation, superficial velocity, pH value, and particle size of seed that influenced the crystal growth were investigated. Then, a growth model was used to predict the linear growth rate of calcium fluoride at a high influent concentration of fluoride. The pressure difference in the FBR was used as a feature to characterize the growth rate of calcium fluoride. The aggregation and adsorption between seeds and fine particles were proven to be a possible mechanism for growth of calcium fluoride.
Product Characterization and Kinetics of Biomass Pyrolysis in a Three-Zone Free-Fall Reactor
Natthaya Punsuwan
2014-01-01
Full Text Available Pyrolysis of biomass including palm shell, palm kernel, and cassava pulp residue was studied in a laboratory free-fall reactor with three separated hot zones. The effects of pyrolysis temperature (250–1050°C and particle size (0.18–1.55 mm on the distribution and properties of pyrolysis products were investigated. A higher pyrolysis temperature and smaller particle size increased the gas yield but decreased the char yield. Cassava pulp residue gave more volatiles and less char than those of palm kernel and palm shell. The derived solid product (char gave a high calorific value of 29.87 MJ/kg and a reasonably high BET surface area of 200 m2/g. The biooil from palm shell is less attractive to use as a direct fuel, due to its high water contents, low calorific value, and high acidity. On gas composition, carbon monoxide was the dominant component in the gas product. A pyrolysis model for biomass pyrolysis in the free-fall reactor was developed, based on solving the proposed two-parallel reactions kinetic model and equations of particle motion, which gave excellent prediction of char yields for all biomass precursors under all pyrolysis conditions studied.
Fazolo, A; Pasotto, M B; Foresti, E; Zaiat, M
2006-10-01
This study presents an assessment of the kinetic, mass transfer and hydrodynamic parameters of a pilot-scale fixed bed reactor containing immobilized biomass in polyurethane matrices and fed with the effluent of a horizontal-flow fixed bed anaerobic reactor, which was used to treat domestic sewage. It was found that the liquid-solid and intra-particle mass transfer resistances significantly affected the overall oxygen consumption rate and that mechanical agitation could minimize such resistances. The volumetric oxygen transfer coefficient (kLa) values for superficial air velocities between 8.4 cm min(-1) and 57.0 cm min(-1) varied from 20.8 h(-1) to 58.8 h(-1) for tap water, and 16.8 h(-1) to 53.0 h(-1) for the anaerobic pre-treated effluent. The intrinsic oxygen uptake rate was estimated to be 19.9 mgO2 gVSS(-1) h(-1). A first-order kinetic model with residual concentration was considered to adequately represent the COD removal rate, whereas nitrogen conversion was considered to be well represented by a model of pseudo-first-order reaction in series. It was also found that the ammonium conversion to nitrite was the limiting step of the overall nitrogen conversion rate. The hydrodynamic behavior of the reactor was represented by three to four completely mixed reactors in series.
Computational fluid dynamic modeling of fluidized-bed polymerization reactors
Rokkam, Ram [Iowa State Univ., Ames, IA (United States)
2012-01-01
Polyethylene is one of the most widely used plastics, and over 60 million tons are produced worldwide every year. Polyethylene is obtained by the catalytic polymerization of ethylene in gas and liquid phase reactors. The gas phase processes are more advantageous, and use fluidized-bed reactors for production of polyethylene. Since they operate so close to the melting point of the polymer, agglomeration is an operational concern in all slurry and gas polymerization processes. Electrostatics and hot spot formation are the main factors that contribute to agglomeration in gas-phase processes. Electrostatic charges in gas phase polymerization fluidized bed reactors are known to influence the bed hydrodynamics, particle elutriation, bubble size, bubble shape etc. Accumulation of electrostatic charges in the fluidized-bed can lead to operational issues. In this work a first-principles electrostatic model is developed and coupled with a multi-fluid computational fluid dynamic (CFD) model to understand the effect of electrostatics on the dynamics of a fluidized-bed. The multi-fluid CFD model for gas-particle flow is based on the kinetic theory of granular flows closures. The electrostatic model is developed based on a fixed, size-dependent charge for each type of particle (catalyst, polymer, polymer fines) phase. The combined CFD model is first verified using simple test cases, validated with experiments and applied to a pilot-scale polymerization fluidized-bed reactor. The CFD model reproduced qualitative trends in particle segregation and entrainment due to electrostatic charges observed in experiments. For the scale up of fluidized bed reactor, filtered models are developed and implemented on pilot scale reactor.
Kinetic Modeling of Biological Systems
Resat, Haluk; Petzold, Linda; Pettigrew, Michel F.
2009-04-21
The dynamics of how its constituent components interact define the spatio-temporal response of a natural system to stimuli. Modeling the kinetics of the processes that represent a biophysical system has long been pursued with the aim of improving our understanding of the studied system. Due to the unique properties of biological systems, in addition to the usual difficulties faced in modeling the dynamics of physical or chemical systems, biological simulations encounter difficulties that result from intrinsic multiscale and stochastic nature of the biological processes. This chapter discusses the implications for simulation of models involving interacting species with very low copy numbers, which often occur in biological systems and give rise to significant relative fluctuations. The conditions necessitating the use of stochastic kinetic simulation methods and the mathematical foundations of the stochastic simulation algorithms are presented. How the well-organized structural hierarchies often seen in biological systems can lead to multiscale problems, and possible ways to address the encountered computational difficulties are discussed. We present the details of the existing kinetic simulation methods, and discuss their strengths and shortcomings. A list of the publicly available kinetic simulation tools and our reflections for future prospects are also provided.
Begum, S Sabarunisha; Radha, K V
2016-05-01
The bioremediation potential of Pseudomonas fluorescens was studied in an Inverse Fluidized Bed Biofilm Reactor under batch recirculation conditions using synthetic phenolic effluent of various concentrations (400, 600, 800, 1000 and 1200 mg/l). The performance of the reactor was investigated and the characteristics of biomass and biofilm were determined by evaluating biofilm dry density and thickness, bioparticle density, suspended and attached biomass concentration, chemical oxygen demand and phenol removal efficiency. Biodegradation kinetics had been studied for suspended biomass culture and biofilm systems with respect to its specific growth and substrate consumption rates. Suspended biomass followed substrate inhibition kinetics and the experimental data fitted well with the Haldane model. The degradation kinetic behavior of biofilm revealed that a well adapted biofilm system with effective control of biofilm thickness in an inverse fluidized bed biofilm reactor overcomes substrate inhibition effects by tolerating higher phenol concentration and fitted well to the Monod model.
Ozonation kinetics of winery wastewater in a pilot-scale bubble column reactor.
Lucas, Marco S; Peres, José A; Lan, Bing Yan; Li Puma, Gianluca
2009-04-01
The degradation of organic substances present in winery wastewater was studied in a pilot-scale, bubble column ozonation reactor. A steady reduction of chemical oxygen demand (COD) was observed under the action of ozone at the natural pH of the wastewater (pH 4). At alkaline and neutral pH the degradation rate was accelerated by the formation of radical species from the decomposition of ozone. Furthermore, the reaction of hydrogen peroxide (formed from natural organic matter in the wastewater) and ozone enhances the oxidation capacity of the ozonation process. The monitoring of pH, redox potential (ORP), UV absorbance (254 nm), polyphenol content and ozone consumption was correlated with the oxidation of the organic species in the water. The ozonation of winery wastewater in the bubble column was analysed in terms of a mole balance coupled with ozonation kinetics modeled by the two-film theory of mass transfer and chemical reaction. It was determined that the ozonation reaction can develop both in and across different kinetic regimes: fast, moderate and slow, depending on the experimental conditions. The dynamic change of the rate coefficient estimated by the model was correlated with changes in the water composition and oxidant species.
A spatial kinetic model for simulating VVER-1000 start-up transient
Kashi, Samira [Department of Nuclear Engineering, Shahid Beheshti University, Tehran (Iran, Islamic Republic of); Moghaddam, Nader Maleki, E-mail: nader.moghaddam@gmail.com [Department of Nuclear Engineering and Physics, Amir Kabir University of Technology, Tehran (Iran, Islamic Republic of); Shahriari, Majid [Department of Nuclear Engineering, Shahid Beheshti University, Tehran (Iran, Islamic Republic of)
2011-06-15
Research highlights: > A spatial kinetic model of a VVER-1000 reactor core is presented. > The reactor power is tracked using the point kinetic equations from 100 W to 612 kW. > The lamped parameter approximation is used for solving the energy balance equations. > The value of reactivity related to feedback effects of core elements is calculated. > The main neutronic parameters during the transient are calculated. - Abstract: An accurate prediction of reactor core behavior in transients depends on how much it could be possible to exactly determine the thermal feedbacks of the core elements such as fuel, clad and coolant. In short time transients, results of these feedbacks directly affect the reactor power and determine the reactor response. Such transients are commonly happened during the start-up process which makes it necessary to carefully evaluate the detail of process. Hence this research evaluates a short time transient occurring during the start up of VVER-1000 reactor. The reactor power was tracked using the point kinetic equations from HZP state (100 W) to 612 kW. Final power (612 kW) was achieved by withdrawing control rods and resultant excess reactivity was set into dynamic equations to calculate the reactor power. Since reactivity is the most important part in the point kinetic equations, using a Lumped Parameter (LP) approximation, energy balance equations were solved in different zones of the core. After determining temperature and total reactivity related to feedbacks in each time step, the exact value of reactivity is obtained and is inserted into point kinetic equations. In reactor core each zone has a specific temperature and its corresponding thermal feedback. To decrease the effects of point kinetic approximations, these partial feedbacks in different zones are superposed to show an accurate model of reactor core dynamics. In this manner the reactor point kinetic can be extended to the whole reactor core which means 'Reactor spatial
Linear stability analysis of a nuclear reactor using the lumped model
Kale Vivek A.
2016-01-01
Full Text Available The stability analysis of a nuclear reactor is an important aspect in the design and operation of the reactor. A stable neutronic response to perturbations is essential from the safety point of view. In this paper, a general methodology has been developed for the linear stability analysis of nuclear reactors using the lumped reactor model. The reactor kinetics has been modelled using the point kinetics equations and the reactivity feedbacks from fuel, coolant and xenon have been modelled through the appropriate time dependent equations. These governing equations are linearized considering small perturbations in the reactor state around a steady operating point. The characteristic equation of the system is used to establish the stability zone of the reactor considering the reactivity coefficients as parameters. This methodology has been used to identify the stability region of a typical pressurized heavy water reactor. It is shown that the positive reactivity feedback from xenon narrows down the stability region. Further, it is observed that the neutron kinetics parameters (such as the number of delayed neutron precursor groups considered, the neutron generation time, the delayed neutron fractions, etc. do not have a significant influence on the location of the stability boundary. The stability boundary is largely influenced by the parameters governing the evolution of the fuel and coolant temperature and xenon concentration.
Kinetics of propionate conversion in anaerobic continuously stirred tank reactors
Bangsø Nielsen, Henrik; Mladenovska, Zuzana; Ahring, Birgitte Kiær
2008-01-01
(max), and the half saturation constant, K-m, were initially estimated by applying the integrated Michaelis-Menten equation. A(max) was in the range from 22.8 to 29.1 mu mol gVS(-1) h(-1) while K-m, was in the range from 0.46-0.95 mM. In general, A(max) gave a good reflection of the reactor performances. Secondly...
Mathematical Modeling for Simulation of Nuclear Reactor Analysis
Salah Ud-Din Khan; Shahab Ud-Din Khan
2013-01-01
In this paper, we have developed a mathematical model for the nuclear reactor analysis to be implemented in the nuclear reactor code. THEATRe is nuclear reactor analysis code which can only work for the cylindrical type fuel reactor and cannot applicable for the plate type fuel nuclear reactor. Therefore, the current studies encompasses on the modification of THEATRe code for the plate type fuel element. This mathematical model is applicable to the thermal analysis of the reactor which is ver...
Kinetics of acetaminophen degradation by Fenton oxidation in a fluidized-bed reactor.
de Luna, Mark Daniel G; Briones, Rowena M; Su, Chia-Chi; Lu, Ming-Chun
2013-01-01
Acetaminophen (ACT), an analgesic and antipyretic substance, is one of the most commonly detected pharmaceutical compound in surface waters and wastewaters. In this study, fluidized-bed Fenton (FB-Fenton) was used to decompose ACT into its final degradation products. The 1.45-L cylindrical glass reactor had inlet, outlet and recirculating sections. SiO(2) carrier particles were supported by glass beads with 2-4 mm in diameter. ACT concentration was determined by high performance liquid chromatography (HPLC). During the first 40 min of reaction, a fast initial ACT removal was observed and the "two-stage" ACT degradation conformed to a pseudo reaction kinetics. The effects of ferrous ion dosage and [Fe(2+)]/[H(2)O(2)] (FH ratio) were integrated into the derived pseudo second-order kinetic model. A reaction pathway was proposed based on the intermediates detected through SPME/GC-MS. The aromatic intermediates identified were hydroquinone, benzaldehydes and benzoic acids while the non-aromatic substances include alcohols, ketones, aldehydes and carboxylic acids. Rapid initial ACT degradation rate can be accomplished by high initial ferrous ion concentration and/or low FH ratio.
International Electrotechnical Commission. Geneva
1988-01-01
This standard applies to the following types of reactors: shunt reactors, current-limiting reactors including neutral-earthing reactors, damping reactors, tuning (filter) reactors, earthing transformers (neutral couplers), arc-suppression reactors, smoothing reactors, with the exception of the following reactors: small reactors with a rating generally less than 2 kvar single-phase and 10 kvar three-phase, reactors for special purposes such as high-frequency line traps or reactors mounted on rolling stock.
Kinetic modelling of enzymatic starch hydrolysis
Bednarska, K.A.
2015-01-01
Kinetic modelling of enzymatic starch hydrolysis – a summary K.A. Bednarska The dissertation entitled ‘Kinetic modelling of enzymatic starch hydrolysis’ describes the enzymatic hydrolysis and kinetic modelling of liquefaction and saccharification of wheat starch. A
Modeling and simulation of high-pressure industrial autoclave polyethylene reactor
2008-01-01
Full Text Available High-pressure technology for polyethylene production has been widely used by industries around the world. A good model for the reactor fluid dynamics is essential to set the operating conditions of an autoclave reactor. The high-pressure autoclave reactor model developed in this work was based on a non-isothermal dynamic model, where PID control equations are used to maintain the operation at the unstable steady state. The kinetic mechanism to describe the polymerization rate and molecular weight averages are presented. The model is capable of computing temperature, concentration gradients and polymer characteristics. The model was validated for an existing industrial reactor and data for production of homopolymer polyethylene and has represented well the behavior of the autoclave reactor used in ethylene homopolymerization.
Hassani, Amir Hessam; Borghei, Seyed Mehdi; Samadyar, Hassan; Ghanbari, Bastam
2014-01-01
One of the requirements for environmental engineering, which is currently being considered, is the removal of ethylene glycol (EG) as a hazardous environmental pollutant from industrial wastewater. Therefore, in a recent study, a moving bed biofilm reactor (MBBR) was applied at pilot scale to treat industrial effluents containing different concentrations of EG (600, 800, 1200, and 1800 mg L-1 ). The removal efficiency and kinetic analysis of the system were examined at different hydraulic retention times of 6, 8, 10, and 12 h as well as influent chemical oxygen demand (COD) ranged between values of 1000 and 3000mg L-1. In minimum and maximum COD Loadings, the MBBR showed 95.1% and 60.7% removal efficiencies, while 95.9% and 66.2% EG removal efficiencies were achieved in the lowest and highest EG concentrations. The results of the reactor modelling suggested compliance of the well-known modified Stover-Kincannon model with the system.
Modification of Neutron Kinetic Code for Plate Type Fuel Nuclear Reactor
Salah Ud-Din Khan
2013-01-01
Full Text Available The research is conducted on the modification of neutron kinetic code for the plate type fuel nuclear reactor. REMARK is a neutron kinetic code that works only for the cylindrical type fuel nuclear reactor. In this research, our main emphasis is on the modification of this code in order to be applicable for the plate type fuel nuclear reactor. For this purpose, detailed mathematical studies have been performed and are subjected to write the program in Fortran language. Since REMARK code is written in Fortran language, so we have developed the program in Fortran and then inserted it into the source library of the code. The main emphasis is on the modification of subroutine in the source library of the code for hexagonal fuel assemblies with plate type fuel elements in it. The number of steps involved in the modification of the code has been included in the paper. The verification studies were performed by considering the small modular reactor with hexagonal assemblies and plate type fuel in it to find out the power distribution of the reactor core. The purpose of the research is to make the code work for the hexagonal fuel assemblies with plate type fuel element.
Kinetic models of conjugated metabolic cycles
Ershov, Yu. A.
2016-01-01
A general method is developed for the quantitative kinetic analysis of conjugated metabolic cycles in the human organism. This method is used as a basis for constructing a kinetic graph and model of the conjugated citric acid and ureapoiesis cycles. The results from a kinetic analysis of the model for these cycles are given.
赵伟宁; 栾秀春; 樊达宜; 周杰
2013-01-01
The T - S fuzzy controller was designed based on the dynamic model of point kinetics with one delayed neutron group to control the power of nuclear reactor. The simulation result showed the satisfactory performance of the T - S fuzzy controller to control the nuclear reactor power output.%基于T-S模糊模型,针对单组缓发中子点堆动力学方程,设计了T-S模糊控制器来实现对反应堆功率的控制.仿真结果表明,所设计的T-S模糊模型控制器能够较好的控制反应堆功率的输出,取得较好的控制效果.
Chen, C I; Mueller, R F; Griebe, T
1994-02-20
An anaerobic upflow porous media biofilm reactor was designed to study the kinetics and stoichiometry of hydrogen sulfide production by the sulfate-reducing bacterium (SRB) Desulfovibrio desulfuricans (ATCC 5575) as the first step for the modeling and control of formation souring (H(2)S) in oil field porous media. The reactor was a packed bed (50 x 5.5 cm) tubular reactor. Sea sand (140 to 375 mum) was used as the porous media. The initial indication of souring was the appearance of well-separated black spots (precipitates of iron sulfide) in the sand bed. The blackened zones expanded radially and upward through the column. New spots also appeared and expanded into the cone shapes. Lactate (substrate) was depleted and hydrogen sulfide appeared in the effluent.Analysis of the pseudo-steady state column shows that there were concentration gradients for lactate and hydrogen sulfide along the column. The results indicate that most of the lactate was consumed at the front part of the column. Measurements of SRB biomass on the solid phase (sand) and in the liquid phase indicate that the maximum concentration of SRB biomass resided at the front part of the column while the maximum in the liquid phase occurred further downstream. The stoichiometry regarding lactate consumption and hydrogen sulfide production observed in the porous media reactor was different from that in a chemostat. After analyzing the radial dispersion coefficient for the SRB in porous media and kinetics of microbial growth, it was deduced that transport phenomena dominate the souring process in our porous media reactor system. (c) 1994 John Wiley & Sons, Inc.
Wang, Zhandong
2015-07-01
Ethylcyclohexane (ECH) is a model compound for cycloalkanes with long alkyl side-chains. A preliminary investigation on ECH (Wang et al., Proc. Combust. Inst., 35, 2015, 367-375) revealed that an accurate ECH kinetic model with detailed fuel consumption mechanism and aromatic growth pathways, as well as additional ECH pyrolysis and oxidation data with detailed species concentration covering a wide pressure and temperature range are required to understand the ECH combustion kinetics. In this work, the flow reactor pyrolysis of ECH at various pressures (30, 150 and 760Torr) was studied using synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry (PIMS) and gas chromatography (GC). The mole fraction profiles of numerous major and minor species were evaluated, and good agreement was observed between the PIMS and GC data sets. Furthermore, a fuel-rich burner-stabilized laminar premixed ECH/O
Modeling of a fluidized bed reactor for the ethylene-propylene copolymerization
Juan Guillermo Cadavid Estrada
2010-04-01
Full Text Available A mathematical model for the ethylene - propylene copolymerization with a Ziegler - Natta catalyst in a gas phase fludized bed reactor is presented. The model includes a two active site kinetic model with spontaneous transfer reactions and site deactivation. Also, it is studied and simulated the growth of a polymeric particle which is exposed to an outside atmosphere (monomers concentrations and temperature that represent the emulsion phase conditions of the reactor. Particle growth model is the basis for the study of the sizes distribution into the reactor. Two phase model of Kunii-Levenspiel is the basis for the modelling and simulation of the fluid bed reactor, the models developed consider two extreme cases for the gas mixed grade in emulsion phase (perfectly mixed and plug flow. The solution of the models includes mass (for the two monomers and energy balances, coupled with the particle growth and residence time distribution models.
Pentachlorophenol aerobic removal in a sequential reactor: start-up procedure and kinetic study.
Angelucci, Domenica Mosca; Tomei, M Concetta
2015-01-01
This study has demonstrated the applicability of a simple technology such as the sequencing batch reactor (SBR), operated with suspended biomass, to the aerobic biodegradation of a highly toxic compound, the pentachlorophenol (PCP). An enrichment of a microbial consortium, originated from the biomass of an urban wastewater treatment plant, was performed and 70 days were sufficient to achieve removal efficiencies of ∼90% with the compound fed as only carbon and energy source Once completed the start-up period, the SBR was operated with the acclimatized biomass for 60 days at a feed concentration of PCP in the range of 10-20 mg L(-1). Improved performance was observed at increased influent concentration and the reached removal efficiency for the highest concentrations was stable at values≥90%. Kinetic and stoichiometric characterization of the acclimated biomass was performed with biodegradation tests carried out in the bioreactor during the reaction phase. The classical and a modified four-parameter forms of the Haldane equation were applied to model the substrate inhibited kinetics. Both models provided reliable predictions with high correlation coefficients (>0.99). The biomass characterization was completed with the evaluation of the growth yield coefficient, Y (0.075 on chemical oxygen demand base) and endogenous respiration rate, b (0.054 d(-1)). The aerobic SBR, operated in the metabolic mode with a mixed culture, showed superior performance in comparison to continuous systems applied in the same range of PCP influent loads and achieved removal rates are suitable for application.
Contrera, Ronan Cleber; da Cruz Silva, Katia Cristina; Morita, Dione Mari; Domingues Rodrigues, José Alberto; Zaiat, Marcelo; Schalch, Valdir
2014-12-01
This paper reports the kinetics evaluation of landfill leachate anaerobic treatment in a pilot-scale Anaerobic Sequence Batch Biofilm Reactor (AnSBBR). The experiment was carried out at room temperature (23.8 ± 2.1 °C) in the landfill area in São Carlos-SP, Brazil. Biomass from the bottom of a local landfill leachate stabilization pond was used as inoculum. After acclimated and utilizing leachate directly from the landfill, the AnSBBR presented efficiency over 70%, in terms of COD removal, with influent COD ranging from 4825 mg L(-1) to 12,330 mg L(-1). To evaluate the kinetics of landfill leachate treatment, temporal profiles of CODFilt. concentration were performed and a first-order kinetics model was adjusted for substrate consumption, obtaining an average k1 = 4.40 × 10(-5) L mgTVS(-1) d(-1), corrected to 25 °C. Considering the temperature variations, a temperature-activity coefficient θ = 1.07 was obtained. Statistical "Randomness" and "F" tests were used to successfully validate the model considered. Thus, the results demonstrate that the first-order kinetic model is adequate to model the anaerobic treatment of the landfill leachate in the AnSBBR.
Graphene liquid marbles as photothermal miniature reactors for reaction kinetics modulation.
Gao, Wei; Lee, Hiang Kwee; Hobley, Jonathan; Liu, Tianxi; Phang, In Yee; Ling, Xing Yi
2015-03-23
We demonstrate the fabrication of graphene liquid marbles as photothermal miniature reactors with precise temperature control for reaction kinetics modulation. Graphene liquid marbles show rapid and highly reproducible photothermal behavior while maintaining their excellent mechanical robustness. By tuning the applied laser power, swift regulation of graphene liquid marble's surface temperature between 21-135 °C and its encapsulated water temperature between 21-74 °C are demonstrated. The temperature regulation modulates the reaction kinetics in our graphene liquid marble, achieving a 12-fold superior reaction rate constant for methylene blue degradation than at room temperature.
HYDROGEN KINETICS LIMITATION OF AN AUTOTROPHIC SULPHATE REDUCTION REACTOR
CÉSAR SÁEZ-NAVARRETE
2012-01-01
Full Text Available El uso de sustratos inorgánicos podría reducir los costos y simplificar la operación de sistemas de tratamiento de aguas que utilizan bacterias reductoras de sulfato. Sin embargo, el uso de H2 como sustrato energético y la bioproducción de H2S podrían provocar limitaciones cinéticas. El objetivo de este estudio fue evaluar las condiciones en las que la capacidad de transferencia de masa de un bioreactor de reducción de sulfato, limita su cinética de reducción. La cinética del reactor fue obtenida monitoreando la presión del sistema en condiciones de no limitación por sulfato. Se concluyó que el diseño del bioreactor debería basarse en sus propiedades de transferencia. La tasa de consumo de H2 alcanzó un máximo de 10-4 M/min, para una tasa de reducción de sulfato de 3.4 g·L-1·d-1. Para evitar limitación por H2 se requirió un kLa de 1.48 min-1 a 1.2·109 cells/L (1.23·10-9 L·min-1·cell-1, valor relevante para propósitos de escalamiento.
Lackner, Susanne; Smets, Barth F.
2012-01-01
The effect of biokinetics on nitritation was investigated in two biofilm geometries, the Membrane Aerated Biofilm Reactor (MABR) and a conventional biofilm system. A 1D biofilm model was used and evaluated by global sensitivity analysis using the variance based Sobol method. The main focus...... strongly depends on the chosen kinetic parameters of AOB and NOB. The maximum specific growth rates (μmax,AOB and μmax,NOB) had the strongest impact on nitritation efficiency (NE). In comparison, the counter-diffusion geometry yielded more parameter combinations (27.5%) that resulted in high NE than the co...
Process kinetics of an activated-sludge reactor system treating poultry slaughterhouse wastewater.
Hsiao, Ting-Hsun; Huang, Ju-Sheng; Huang, Yu-I
2012-01-01
The principal objective was to generate the essential kinetic parameters for model simulation and operation management of an activated-sludge reactor (ASR) system treating poultry slaughterhouse wastewater. By varying four different mean cell residence times (theta(c) = 4.6-24.3 d), the ASR system (26 degrees C) removed effectively 93.5%-97.2% of chemical oxygen demand (COD) from wastewater. Ifa high COD removal efficiency and a low effluent volatile suspended solids (VSS) concentration are of great concern, a theta(c) of 15-24 d or a food to microorganism (F/M) ratio of 0.3-0.7 kg COD/kg VSS-d is suggested; if resource sustainability and enhanced operation of the ASR system are of great concern, a theta(c) of 9 d or an F/M ratio of 0.9 kg COD/kg VSS-d is suggested. The COD residual concentrations and COD removal efficiencies calculated by using the Monod model agreed well with the experimental results. When the parameters k and Ks (deltaP/P) were respectively varied from -100% to +100%, the parametric sensitivity analysis showed that the COD residual concentration change (deltaS/S) was highly sensitive to k in the deltaP/P range between 0% and -40%, causing a marked increase in COD residual concentration.
Photolytic treatment of atrazine-contaminated water: products, kinetics, and reactor design.
Ye, Xuejun; Chen, Daniel; Li, Kuyen; Wang, Bin; Hopper, Jack
2007-08-01
This study investigates the products, kinetics, and reactor design of atrazine photolysis under 254-nm ultraviolet-C (UVC) irradiation. With an initial atrazine concentration of 60 microg/L (60 ppbm), only two products remain in detectable levels. Up to 77% of decomposed atrazine becomes hydroxyatrazine, the major product. Both atrazine and hydroxyatrazine photodecompose following the first-order rate equation, but the hydroxyatrazine photodecomposition rate is significantly slower than that of atrazine. For atrazine photodecomposition, the rate constant is proportional to the square of UVC output, but inversely proportional to the reactor volume. For a photochemical reactor design, a series of equations are proposed to calculate the needed UVC output power, water treatment capacity, and atrazine outlet concentration.
Yang Xue
2009-01-01
Full Text Available The fourth order Rosenbrock method with an automatic step size control feature was described and applied to solve the reactor point kinetics equations. A FORTRAN 90 program was developed to test the computational speed and algorithm accuracy. From the results of various benchmark tests with different types of reactivity insertions, the Rosenbrock method shows high accuracy, high efficiency and stable character of the solution.
An algorithm for multi-group two-dimensional neutron diffusion kinetics in nuclear reactor cores
Marcelo Schramm
2016-01-01
The objective of this thesis is to introduce a new methodology for two{dimensional multi{ group neutron diffusion kinetics in a reactor core. The presented methodology uses a polyno- mial approximation in a rectangular homogeneous domain with non{homogeneous boundary conditions. As it consists on a truncated Taylor series, its error estimates varies with the size of the rectangle. The coefficients are obtained mainly by their relations with the independent term, which is determined by the dif...
Modelling of a large scale reactor for plasma deposition of silicon
Nienhuis, G. J.; W. Goedheer,
1999-01-01
A 2D fluid model for RF discharges in a mixture of silane and hydrogen is applied to a cylindrically symmetric reactor with an electrode radius large compared to the electrode separation. In the model the electron kinetics are included by solving the two-term Boltzmann equation to obtain the electro
A reduced fidelity model for the rotary chemical looping combustion reactor
Iloeje, Chukwunwike O.
2017-01-11
The rotary chemical looping combustion reactor has great potential for efficient integration with CO capture-enabled energy conversion systems. In earlier studies, we described a one-dimensional rotary reactor model, and used it to demonstrate the feasibility of continuous reactor operation. Though this detailed model provides a high resolution representation of the rotary reactor performance, it is too computationally expensive for studies that require multiple model evaluations. Specifically, it is not ideal for system-level studies where the reactor is a single component in an energy conversion system. In this study, we present a reduced fidelity model (RFM) of the rotary reactor that reduces computational cost and determines an optimal combination of variables that satisfy reactor design requirements. Simulation results for copper, nickel and iron-based oxygen carriers show a four-order of magnitude reduction in simulation time, and reasonable prediction accuracy. Deviations from the detailed reference model predictions range from 3% to 20%, depending on oxygen carrier type and operating conditions. This study also demonstrates how the reduced model can be modified to deal with both optimization and design oriented problems. A parametric study using the reduced model is then applied to analyze the sensitivity of the optimal reactor design to changes in selected operating and kinetic parameters. These studies show that temperature and activation energy have a greater impact on optimal geometry than parameters like pressure or feed fuel fraction for the selected oxygen carrier materials.
Kinetics model for lutate dosimetry
Lima, M.F.; Mesquita, C.H., E-mail: mflima@ipen.br, E-mail: chmesqui@ipen.br [Instituto de Pesquisas Energeticas (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)
2013-11-01
The use of compartmental analysis to predict the behavior of drugs in the organism is considered the better option among numerous methods employed in pharmacodynamics. A six compartments model was developed to determinate the kinetic constants of 177Lu-DOTATATO biodistribution using data from one published study with 67 patients treated by PRRT (Peptide receptor radionuclide therapy) and followed by CT during 68,25 hours. The compartmental analysis was made using the software AnaComp Registered-Sign . The influence of the time pos-injection over the dose assessment was studied taking into account the renal excretion management by aminoacid coinfusion, whose direct effects persist in the first day. The biodistribution curve was split in five sectors: 0-0.25h; 0-3.25h; 3.25-24.25h; 24.25-68.25h and 3.25-68.25h. After the examination of that influence, the study was concentrated in separate the biodistribution curve in two phases. Phase 1: governed by uptake from the blood, considering the time pos-injection until 3.25h and phase 2: governed by renal excretion, considering the time pos-injection from 3.25h to 68.25h. The model considered the organs and tissues superposition in the CT image acquisition by sampling parameters as the contribution of the the activity concentration in blood and relation between the sizes of the whole body and measured organs. The kinetic constants obtained from each phase (1 and 2) were used in dose assessment to patients in 26 organs and tissues described by MIRD. Dosimetry results were in agreement with the available results from literature, restrict to whole body, kidneys, bone marrow, spleen and liver. The advantage of the proposed model is the compartmental method quickness and power to estimate dose in organs and tissues, including tumor that, in the most part, were not discriminate by voxels of phantoms built using CT images. (author)
Validation of the point kinetic neutronic model of the PBMR / Deon Marais
Marais, Deon
2007-01-01
This study introduces a new method for the validation of the point kinetic neutronic model of the PBMR. In this study the diffusion equation solution, as implemented in the TlNTE PBMR 268 MW reactor model, replaces the point kinetic model, as implemented in the Flownex V502 PBMR plant model. An indirect coupling method is devised and implemented in an external program called Flownex-Tinte-Interface (FTI) to facilitate the data exchange between these two codes. The validation...
Crystallization Kinetics within a Generic Modeling Framework
Meisler, Kresten Troelstrup; von Solms, Nicolas; Gernaey, Krist V.
2014-01-01
to the modeling of various kinetic phenomena like nucleation, growth, agglomeration, and breakage are discussed in terms of model forms, model parameters, their availability and/or estimation, and their selection and application for specific crystallization operational scenarios under study. The advantages......A new and extended version of a generic modeling framework for analysis and design of crystallization operations is presented. The new features of this framework are described, with focus on development, implementation, identification, and analysis of crystallization kinetic models. Issues related...... of employing a well-structured model library for storage, use/reuse, and analysis of the kinetic models are highlighted. Examples illustrating the application of the modeling framework for kinetic model discrimination related to simulation of specific crystallization scenarios and for kinetic model parameter...
Egsgaard, Helge; Bo, P.; Carlsen, Lars
1985-01-01
A prototype of an inductively heated flow reactor for gas kinetic studies is presented. The applicability of the system, which is based on a direct coupling between the reactor and the ion source of a mass spectrometer, is illustrated by investigations of a series of simple bond fission reactions...
Xing, Zhi L; Zhao, Tian T; Gao, Yan H; Yang, Xu; Liu, Shuai; Peng, Xu Y
2017-02-23
Changing of CH4 oxidation potential and biological characteristics with CH4 concentration was studied in a landfill cover soil reactor (LCSR). The maximum rate of CH4 oxidation reached 32.40 mol d(-1) m(-2) by providing sufficient O2 in the LCSR. The kinetic parameters of methane oxidation in landfill cover soil were obtained by fitting substrate diffusion and consumption model based on the concentration profile of CH4 and O2. The values of [Formula: see text] (0.93-2.29%) and [Formula: see text] (140-524 nmol kgsoil-DW(-1)·s(-1)) increased with CH4 concentration (9.25-20.30%), while the values of [Formula: see text] (312.9-2.6%) and [Formula: see text] (1.3 × 10(-5) to 9.0 × 10(-3) nmol mL(-1) h(-1)) were just the opposite. MiSeq pyrosequencing data revealed that Methylobacter (the relative abundance was decreased with height of LCSR) and Methylococcales_unclassified (the relative abundance was increased expect in H 80) became the key players after incubation with increasing CH4 concentration. These findings provide information for assessing CH4 oxidation potential and changing of biological characteristics in landfill cover soil.
Analysis of fluid fuel flow to the neutron kinetics on molten salt reactor FUJI-12
Aji, Indarta Kuncoro, E-mail: indartaaji@s.itb.ac.id [Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesa 10 Bandung 40132 (Indonesia); Waris, Abdul, E-mail: awaris@fi.itb.ac.id; Permana, Sidik [Nuclear Physics & Biophysics Research Division, Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesa 10 Bandung 40132 (Indonesia)
2015-09-30
Molten Salt Reactor is a reactor are operating with molten salt fuel flowing. This condition interpret that the neutron kinetics of this reactor is affected by the flow rate of the fuel. This research analyze effect by the alteration velocity of the fuel by MSR type Fuji-12, with fuel composition LiF-BeF{sub 2}-ThF{sub 4}-{sup 233}UF{sub 4} respectively 71.78%-16%-11.86%-0.36%. Calculation process in this study is performed numerically by SOR and finite difference method use C programming language. Data of reactivity, neutron flux, and the macroscopic fission cross section for calculation process obtain from SRAC-CITATION (Standard thermal Reactor Analysis Code) and JENDL-4.0 data library. SRAC system designed and developed by JAEA (Japan Atomic Energy Agency). This study aims to observe the effect of the velocity of fuel salt to the power generated from neutron precursors at fourth year of reactor operate (last critical condition) with number of multiplication effective; 1.0155.
Analysis of fluid fuel flow to the neutron kinetics on molten salt reactor FUJI-12
Aji, Indarta Kuncoro; Waris, Abdul; Permana, Sidik
2015-09-01
Molten Salt Reactor is a reactor are operating with molten salt fuel flowing. This condition interpret that the neutron kinetics of this reactor is affected by the flow rate of the fuel. This research analyze effect by the alteration velocity of the fuel by MSR type Fuji-12, with fuel composition LiF-BeF2-ThF4-233UF4 respectively 71.78%-16%-11.86%-0.36%. Calculation process in this study is performed numerically by SOR and finite difference method use C programming language. Data of reactivity, neutron flux, and the macroscopic fission cross section for calculation process obtain from SRAC-CITATION (Standard thermal Reactor Analysis Code) and JENDL-4.0 data library. SRAC system designed and developed by JAEA (Japan Atomic Energy Agency). This study aims to observe the effect of the velocity of fuel salt to the power generated from neutron precursors at fourth year of reactor operate (last critical condition) with number of multiplication effective; 1.0155.
Simulation of DME synthesis from coal syngas by kinetics model
Shim, H.M.; Lee, S.J.; Yoo, Y.D.; Yun, Y.S.; Kim, H.T. [Ajou University, Suwon (Republic of Korea)
2009-05-15
DME (Dimethyl Ether) has emerged as a clean alternative fuel for diesel. In this study it is developed a simulation model through a kinetics model of the ASPEN plus simulator, performed to detect operating characteristics of DME direct synthesis. An overall DME synthesis process is referenced by experimental data of 3 ton/day (TPD) coal gasification pilot plant located at IAE in Korea. Supplying condition of DME synthesis model is equivalently set to 80 N/m{sup 3} of syngas which is derived from a coal gasification plant. In the simulation it is assumed that the overall DME synthesis process proceeds with steady state, vapor-solid reaction with DME catalyst. The physical properties of reactants are governed by Soave-Redlich-Kwong (SRK) EOS in this model. A reaction model of DME synthesis is considered that is applied with the LHHW (Langmuir-Hinshelwood Hougen Watson) equation as an adsorption-desorption model on the surface of the DME catalyst. After adjusting the kinetics of the DME synthesis reaction among reactants with experimental data, the kinetics of the governing reactions inner DME reactor are modified and coupled with the entire DME synthesis reaction. For validating simulation results of the DME synthesis model, the obtained simulation results are compared with experimental results: conversion ratio, DME yield and DME production rate. Then, a sensitivity analysis is performed by effects of operating variables such as pressure, temperature of the reactor, void fraction of catalyst and H{sub 2}/CO ratio of supplied syngas with modified model. According to simulation results, optimum operating conditions of DME reactor are obtained in the range of 265-275{sup o}C and 60 kg/cm{sup 2}. And DME production rate has a maximum value in the range of 1-1.5 of H{sub 2}/CO ratio in the syngas composition.
Models of iodine behavior in reactor containments
Weber, C.F.; Beahm, E.C.; Kress, T.S.
1992-10-01
Models are developed for many phenomena of interest concerning iodine behavior in reactor containments during severe accidents. Processes include speciation in both gas and liquid phases, reactions with surfaces, airborne aerosols, and other materials, and gas-liquid interface behavior. Although some models are largely empirical formulations, every effort has been made to construct mechanistic and rigorous descriptions of relevant chemical processes. All are based on actual experimental data generated at the Oak Ridge National Laboratory (ORNL) or elsewhere, and, hence, considerable data evaluation and parameter estimation are contained in this study. No application or encoding is attempted, but each model is stated in terms of rate processes, with the intention of allowing mechanistic simulation. Taken together, this collection of models represents a best estimate iodine behavior and transport in reactor accidents.
Modeling the Pyrochemical Reduction of Spent UO2 Fuel in a Pilot-Scale Reactor
Steven D. Herrmann; Michael F. Simpson
2006-08-01
A kinetic model has been derived for the reduction of oxide spent nuclear fuel in a radial flow reactor. In this reaction, lithium dissolved in molten LiCl reacts with UO2 and fission product oxides to form a porous, metallic product. As the reaction proceeds, the depth of the porous layer around the exterior of each fuel particle increases. The observed rate of reaction has been found to be only dependent upon the rate of diffusion of lithium across this layer, consistent with a classic shrinking core kinetic model. This shrinking core model has been extended to predict the behavior of a hypothetical, pilot-scale reactor for oxide reduction. The design of the pilot-scale reactor includes forced flow through baskets that contain the fuel particles. The results of the modeling indicate that this is an essential feature in order to minimize the time needed to achieve full conversion of the fuel.
Modeling and Control of a Large Nuclear Reactor A Three-Time-Scale Approach
Shimjith, S R; Bandyopadhyay, B
2013-01-01
Control analysis and design of large nuclear reactors requires a suitable mathematical model representing the steady state and dynamic behavior of the reactor with reasonable accuracy. This task is, however, quite challenging because of several complex dynamic phenomena existing in a reactor. Quite often, the models developed would be of prohibitively large order, non-linear and of complex structure not readily amenable for control studies. Moreover, the existence of simultaneously occurring dynamic variations at different speeds makes the mathematical model susceptible to numerical ill-conditioning, inhibiting direct application of standard control techniques. This monograph introduces a technique for mathematical modeling of large nuclear reactors in the framework of multi-point kinetics, to obtain a comparatively smaller order model in standard state space form thus overcoming these difficulties. It further brings in innovative methods for controller design for systems exhibiting multi-time-scale property,...
A CFD model for biomass fast pyrolysis in fluidized-bed reactors
Xue, Qingluan; Heindel, T. J.; Fox, R. O.
2010-11-01
A numerical study is conducted to evaluate the performance and optimal operating conditions of fluidized-bed reactors for fast pyrolysis of biomass to bio-oil. A comprehensive CFD model, coupling a pyrolysis kinetic model with a detailed hydrodynamics model, is developed. A lumped kinetic model is applied to describe the pyrolysis of biomass particles. Variable particle porosity is used to account for the evolution of particle physical properties. The kinetic scheme includes primary decomposition and secondary cracking of tar. Biomass is composed of reference components: cellulose, hemicellulose, and lignin. Products are categorized into groups: gaseous, tar vapor, and solid char. The particle kinetic processes and their interaction with the reactive gas phase are modeled with a multi-fluid model derived from the kinetic theory of granular flow. The gas, sand and biomass constitute three continuum phases coupled by the interphase source terms. The model is applied to investigate the effect of operating conditions on the tar yield in a fluidized-bed reactor. The influence of various parameters on tar yield, including operating temperature and others are investigated. Predicted optimal conditions for tar yield and scale-up of the reactor are discussed.
Kuşçu, Ozlem Selçuk; Sponza, Delia Teresa
2009-01-30
A laboratory scale anaerobic migrating blanket reactor (AMBR) was operated at different HRTs (1-10.38 days) in order to determine the para-nitrophenol (p-NP) and COD removal kinetic constants. The reactor was fed with 40 mg L(-1)p-NP and 3000 mg L(-1) glucose-COD. Modified Stover-Kincannon and Grau second-order kinetic models were applied to the experimental data. The predicted p-NP and COD concentrations were calculated using the kinetic constants. It was found that these data were in better agreement with the observed ones in the modified Stover-Kincannon compared to Grau second-order model. The kinetic constants calculated according to Stover-Kincannon model are as follows: the saturation value constant (K(B)) and maximum utilization rate constants (R(max)) were found as 31.55 g CODL(-1)day(-1), 29.49 g CODL(-1)day(-1) for COD removal and 0.428 g p-NPL(-1)day(-1), 0.407 g p-NPL(-1)day(-1) for p-NP removal, respectively (R(2)=1). The values of (a) and (b) were found to be 0.096 day and 1.071 (dimensionless) with high correlation coefficients of R(2)=0.85 for COD removal. Kinetic constants for specific gas production rate were evaluated using modified Stover-Kincannon, Van der Meer and Heerrtjes and Chen and Hasminoto models. It was shown that Stover-Kincannon model is more appropriate for calculating the effluent COD, p-NP concentrations in AMBR compared to the other models. The maximum specific biogas production rate, G(max), and proportionality constant, G(B), were found to be 1666.7 mL L(-1) day(-1) and 2.83 (dimensionless), respectively in modified Stover-Kincannon gas model. The bacteria had low Haldane inhibition constants (K(ID)=14 and 23 mg L(-1)) for p-NP concentrations higher than 40 mg L(-1) while the half velocity constant (K(s)) increased from 10 to 60 and 118 mg L(-1) with increasing p-NP concentrations from 40 to 85 and 125 mg L(-1).
Fischer-Tropsch Slurry Reactor modeling
Soong, Y.; Gamwo, I.K.; Harke, F.W. [Pittsburgh Energy Technology Center, PA (United States)] [and others
1995-12-31
This paper reports experimental and theoretical results on hydrodynamic studies. The experiments were conducted in a hot-pressurized Slurry-Bubble Column Reactor (SBCR). It includes experimental results of Drakeol-10 oil/nitrogen/glass beads hydrodynamic study and the development of an ultrasonic technique for measuring solids concentration. A model to describe the flow behavior in reactors was developed. The hydrodynamic properties in a 10.16 cm diameter bubble column with a perforated-plate gas distributor were studied at pressures ranging from 0.1 to 1.36 MPa, and at temperatures from 20 to 200{degrees}C, using a dual hot-wire probe with nitrogen, glass beads, and Drakeol-10 oil as the gas, solid, and liquid phase, respectively. It was found that the addition of 20 oil wt% glass beads in the system has a slight effect on the average gas holdup and bubble size. A well-posed three-dimensional model for bed dynamics was developed from an ill-posed model. The new model has computed solid holdup distributions consistent with experimental observations with no artificial {open_quotes}fountain{close_quotes} as predicted by the earlier model. The model can be applied to a variety of multiphase flows of practical interest. An ultrasonic technique is being developed to measure solids concentration in a three-phase slurry reactor. Preliminary measurements have been made on slurries consisting of molten paraffin wax, glass beads, and nitrogen bubbles at 180 {degrees}C and 0.1 MPa. The data show that both the sound speed and attenuation are well-defined functions of both the solid and gas concentrations in the slurries. The results suggest possibilities to directly measure solids concentration during the operation of an autoclave reactor containing molten wax.
Modeling of the HiPco process for carbon nanotube production. II. Reactor-scale analysis
Gokcen, Tahir; Dateo, Christopher E.; Meyyappan, M.
2002-01-01
The high-pressure carbon monoxide (HiPco) process, developed at Rice University, has been reported to produce single-walled carbon nanotubes from gas-phase reactions of iron carbonyl in carbon monoxide at high pressures (10-100 atm). Computational modeling is used here to develop an understanding of the HiPco process. A detailed kinetic model of the HiPco process that includes of the precursor, decomposition metal cluster formation and growth, and carbon nanotube growth was developed in the previous article (Part I). Decomposition of precursor molecules is necessary to initiate metal cluster formation. The metal clusters serve as catalysts for carbon nanotube growth. The diameter of metal clusters and number of atoms in these clusters are some of the essential information for predicting carbon nanotube formation and growth, which is then modeled by the Boudouard reaction with metal catalysts. Based on the detailed model simulations, a reduced kinetic model was also developed in Part I for use in reactor-scale flowfield calculations. Here this reduced kinetic model is integrated with a two-dimensional axisymmetric reactor flow model to predict reactor performance. Carbon nanotube growth is examined with respect to several process variables (peripheral jet temperature, reactor pressure, and Fe(CO)5 concentration) with the use of the axisymmetric model, and the computed results are compared with existing experimental data. The model yields most of the qualitative trends observed in the experiments and helps to understanding the fundamental processes in HiPco carbon nanotube production.
State space modeling of reactor core in a pressurized water reactor
Ashaari, A.; Ahmad, T.; Shamsuddin, Mustaffa; M, Wan Munirah W.; Abdullah, M. Adib
2014-07-01
The power control system of a nuclear reactor is the key system that ensures a safe operation for a nuclear power plant. However, a mathematical model of a nuclear power plant is in the form of nonlinear process and time dependent that give very hard to be described. One of the important components of a Pressurized Water Reactor is the Reactor core. The aim of this study is to analyze the performance of power produced from a reactor core using temperature of the moderator as an input. Mathematical representation of the state space model of the reactor core control system is presented and analyzed in this paper. The data and parameters are taken from a real time VVER-type Pressurized Water Reactor and will be verified using Matlab and Simulink. Based on the simulation conducted, the results show that the temperature of the moderator plays an important role in determining the power of reactor core.
State space modeling of reactor core in a pressurized water reactor
Ashaari, A.; Ahmad, T.; M, Wan Munirah W. [Department of Mathematical Science, Faculty of Science, Universiti Teknologi Malaysia, 81310 Skudai, Johor (Malaysia); Shamsuddin, Mustaffa [Institute of Ibnu Sina, Universiti Teknologi Malaysia, 81310 Skudai, Johor (Malaysia); Abdullah, M. Adib [Swinburne University of Technology, Faculty of Engineering, Computing and Science, Jalan Simpang Tiga, 93350 Kuching, Sarawak (Malaysia)
2014-07-10
The power control system of a nuclear reactor is the key system that ensures a safe operation for a nuclear power plant. However, a mathematical model of a nuclear power plant is in the form of nonlinear process and time dependent that give very hard to be described. One of the important components of a Pressurized Water Reactor is the Reactor core. The aim of this study is to analyze the performance of power produced from a reactor core using temperature of the moderator as an input. Mathematical representation of the state space model of the reactor core control system is presented and analyzed in this paper. The data and parameters are taken from a real time VVER-type Pressurized Water Reactor and will be verified using Matlab and Simulink. Based on the simulation conducted, the results show that the temperature of the moderator plays an important role in determining the power of reactor core.
Models and Stability Analysis of Boiling Water Reactors
John Dorning
2002-04-15
We have studied the nuclear-coupled thermal-hydraulic stability of boiling water reactors (BWRs) using a model that includes: space-time modal neutron kinetics based on spatial w-modes; single- and two-phase flow in parallel boiling channels; fuel rod heat conduction dynamics; and a simple model of the recirculation loop. The BR model is represented by a set of time-dependent nonlinear ordinary differential equations, and is studied as a dynamical system using the modern bifurcation theory and nonlinear dynamical systems analysis. We first determine the stability boundary (SB) - or Hopf bifurcation set- in the most relevant parameter plane, the inlet-subcooling-number/external-pressure-drop plane, for a fixed control rod induced external reactivity equal to the 100% rod line value; then we transform the SB to the practical power-flow map used by BWR operating engineers and regulatory agencies. Using this SB, we show that the normal operating point at 100% power is very stable, that stability of points on the 100% rod line decreases as the flow rate is reduced, and that operating points in the low-flow/high-power region are least stable. We also determine the SB that results when the modal kinetics is replaced by simple point reactor kinetics, and we thereby show that the first harmonic mode does not have a significant effect on the SB. However, we later show that it nevertheless has a significant effect on stability because it affects the basin of attraction of stable operating points. Using numerical simulations we show that, in the important low-flow/high-power region, the Hopf bifurcation that occurs as the SB is crossed is subcritical; hence, growing oscillations can result following small finite perturbations of stable steady-states on the 100% rod line at points in the low-flow/high-power region. Numerical simulations are also performed to calculate the decay ratios (DRs) and frequencies of oscillations for various points on the 100% rod line. It is
5-Lump kinetic model for gas oil catalytic cracking
Ancheyta-Juarez, Jorge; Aguilar-Rodriguez, Enrique [Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas 152, Mexico 07730 DF (Mexico); Lopez-Isunza, Felipe [Universidad Autonoma Metropolitana-Iztapalapa, Mexico 09340 DF (Mexico)
1999-02-22
A new 5-lump kinetic model is proposed to describe the gas oil catalytic cracking (FCC) process. The model contains eight kinetic constants, including one for catalyst deactivation, taking into account LPG (combined C{sub 3}-C{sub 4}), dry gas (C{sub 2} and lighter) and coke yields separately from other lumps (unconverted gas oil and gasoline). Apparent activation energies were determined from experiments obtained in a microactivity reactor (MAT) at temperatures: 480C, 500C and 520C; for a catalyst-to-oil ratio of 5 using vacuum gas oil and equilibrium catalyst, both recovered from an industrial FCC unit. Product yields predicted by this model show good agreement with experimental data
Study on Lumped Kinetic Model for FDFCC I. Establishment of Model
Wu Feiyue; Weng Huixin; Luo Shixian
2008-01-01
According to the process features and the reaction mechanism of FDFCC technology, its two reaction subsystems, one for heavy oil riser reactor, the other for gasoline riser reactor, were respectively studied. Correspondingly, a 12-lump kinetic model for heavy oil FCC and a 9-lump kinetic model for gasoline catalytic upgrading were presented. Based on this work, mathematical correlation of the lumps in the feeds and products involved in the reaction subsystems and those of the overall reaction system were analyzed in detail. Then, a combined kinetic model for FDFCC, which was based on the data recovered from a commercial unit, was put forward. The reaction performance embodied by the kinetic constants for the combined model of FDFCC was in accordance with catalytic cracking reaction mechanism. The model-calculated values were close to the data obtained in commercial scale. The model was easy to be applied in practice and could also provide some theoretical groundwork for further research on kinetic model for FDFCC.
Study on Lumped Kinetic Model for FDFCC II. Validation and Prediction of Model
Wu Feiyue; Weng Huixin; Luo Shixian
2008-01-01
On the basis of formulating the 9-lump kinetic model for gasoline catalytic upgrading and the 12-lump kinetic model for heavy oil FCC, this paper is aimed at development of a combined kinetic model for a typical FDFCC process after analyzing the coupled relationship and combination of these two models. The model is also verified by using commercial data, the results of which showed that the model can better predict the product yields and their quality, with the relative errors between the main products of the unit and commercial data being less than five percent. Furthermore, the combined model is used to predict and optimize the operating conditions for gasoline riser and heavy oil riser in FDFCC. So this paper can offer some guidance for the processing of FDFCC and is instructive to model research and development of such multi-reactor process and combined process.
Casoli, P.; Authier, N.; Chapelle, A. [Commissariat a l' Energie Atomique et Aux Energies Alternatives, CEA, DAM, F-21120 Is sur Tille (France)
2012-07-01
Several experimental devices are operated by the Criticality and Neutron Science Research Dept. of the CEA Valduc Laboratory. One of these is the Caliban metallic core reactor. The purpose of this study is to develop and perform experiments allowing to determinate some of fundamental kinetic parameters of the reactor. The prompt neutron decay constant and particularly its value at criticality can be measured with reactor noise techniques such as Rossi-{alpha} and Feynman variance-to-mean methods. Subcritical, critical, and even supercritical experiments were performed. Fission chambers detectors were put nearby the core and measurements were analyzed with the Rossi-{alpha} technique. A new value of the prompt neutron decay constant at criticality was determined, which allows, using the Nelson number method, new evaluations of the effective delayed neutron fraction and the in core neutron lifetime. As an introduction of this paper, some motivations of this work are given in part 1. In part 2, principles of the noise measurements experiments performed at the CEA Valduc Laboratory are reminded. The Caliban reactor is described in part 3. Stochastic neutron measurements analysis techniques used in this study are then presented in part 4. Results of fission chamber experiments are summarized in part 5. Part 6 is devoted to the current work, improvement of the experimental device using He 3 neutron detectors and first results obtained with it. Finally, conclusions and perspectives are given in part 7. (authors)
Chemical Kinetic Modeling of 2-Methylhexane Combustion
Mohamed, Samah Y.
2015-03-30
Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important for investigating the combustion behavior of diesel, gasoline, and aviation fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values and rate rules. These update provides a better agreement with rapid compression machine measurements of ignition delay time, while also strengthening the fundamental basis of the model.
Simulation on reactor TRIGA Puspati core kinetics fueled with thorium (Th) based fuel element
Mohammed, Abdul Aziz; Pauzi, Anas Muhamad; Rahman, Shaik Mohmmed Haikhal Abdul; Zin, Muhamad Rawi Muhammad; Jamro, Rafhayudi; Idris, Faridah Mohamad
2016-01-01
In confronting global energy requirement and the search for better technologies, there is a real case for widening the range of potential variations in the design of nuclear power plants. Smaller and simpler reactors are attractive, provided they can meet safety and security standards and non-proliferation issues. On fuel cycle aspect, thorium fuel cycles produce much less plutonium and other radioactive transuranic elements than uranium fuel cycles. Although not fissile itself, Th-232 will absorb slow neutrons to produce uranium-233 (233U), which is fissile. By introducing Thorium, the numbers of highly enriched uranium fuel element can be reduced while maintaining the core neutronic performance. This paper describes the core kinetic of a small research reactor core like TRIGA fueled with a Th filled fuel element matrix using a general purpose Monte Carlo N-Particle (MCNP) code.
Simulation on reactor TRIGA Puspati core kinetics fueled with thorium (Th) based fuel element
Mohammed, Abdul Aziz, E-mail: azizM@uniten.edu.my; Rahman, Shaik Mohmmed Haikhal Abdul [Universiti Tenaga Nasional. Jalan Ikram-UNITEN, 43000 Kajang, Selangor (Malaysia); Pauzi, Anas Muhamad, E-mail: anas@uniten.edu.my; Zin, Muhamad Rawi Muhammad; Jamro, Rafhayudi; Idris, Faridah Mohamad [Malaysian Nuclear Agency, Bangi, 43000 Kajang, Selangor (Malaysia)
2016-01-22
In confronting global energy requirement and the search for better technologies, there is a real case for widening the range of potential variations in the design of nuclear power plants. Smaller and simpler reactors are attractive, provided they can meet safety and security standards and non-proliferation issues. On fuel cycle aspect, thorium fuel cycles produce much less plutonium and other radioactive transuranic elements than uranium fuel cycles. Although not fissile itself, Th-232 will absorb slow neutrons to produce uranium-233 ({sup 233}U), which is fissile. By introducing Thorium, the numbers of highly enriched uranium fuel element can be reduced while maintaining the core neutronic performance. This paper describes the core kinetic of a small research reactor core like TRIGA fueled with a Th filled fuel element matrix using a general purpose Monte Carlo N-Particle (MCNP) code.
Beuria, P. C.; Biswal, S. K.; Mishra, B. K.; Roy, G. G.
2017-03-01
The kinetics of removal of loss on ignition (LOI) by thermal decomposition of hydrated minerals present in natural iron ores (i.e., kaolinite, gibbsite, and goethite) was investigated in a laboratory-scale vertical fluidized bed reactor (FBR) using isothermal methods of kinetic analysis. Experiments in the FBR in batch processes were carried out at different temperatures (300 to 1200°C) and residence time (1 to 30 min) for four different iron ore samples with various LOIs (2.34wt% to 9.83wt%). The operating velocity was maintained in the range from 1.2 to 1.4 times the minimum fluidization velocity ( U mf). We observed that, below a certain critical temperature, the FBR did not effectively reduce the LOI to a desired level even with increased residence time. The results of this study indicate that the LOI level could be reduced by 90% within 1 min of residence time at 1100°C. The kinetics for low-LOI samples (reaction mechanisms in two temperature regimes. At lower temperatures (300 to 700°C), the kinetics is characterized by a lower activation energy (diffusion-controlled physical moisture removal), followed by a higher activation energy (chemically controlled removal of LOI). In the case of high-LOI samples, three different kinetics mechanisms prevail at different temperature regimes. At temperature up to 450°C, diffusion kinetics prevails (removal of physical moisture); at temperature from 450 to 650°C, chemical kinetics dominates during removal of matrix moisture. At temperatures greater than 650°C, nucleation and growth begins to influence the rate of removal of LOI.
Development of a system model for advanced small modular reactors.
Lewis, Tom Goslee,; Holschuh, Thomas Vernon,
2014-01-01
This report describes a system model that can be used to analyze three advance small modular reactor (SMR) designs through their lifetime. Neutronics of these reactor designs were evaluated using Monte Carlo N-Particle eXtended (MCNPX/6). The system models were developed in Matlab and Simulink. A major thrust of this research was the initial scoping analysis of Sandias concept of a long-life fast reactor (LLFR). The inherent characteristic of this conceptual design is to minimize the change in reactivity over the lifetime of the reactor. This allows the reactor to operate substantially longer at full power than traditional light water reactors (LWRs) or other SMR designs (e.g. high temperature gas reactor (HTGR)). The system model has subroutines for lifetime reactor feedback and operation calculations, thermal hydraulic effects, load demand changes and a simplified SCO2 Brayton cycle for power conversion.
陈振兴; 李洪桂; 王零森
2004-01-01
The method to calculate internal surface effective factor of cylinder-type vanadium catalyst Ls-9 was given. Based on hypothesis of subjunctive one dimension diffusion and combined shape adjustment factor with threestep catalytic mechanism model, the macroscopic kinetic model equation about SO2 oxidation on Ls-9 was deduced.With fixed-bed integral reactor and under the conditions of temperature 350 - 410 ℃, space velocity 1 800 - 5 000h-1, SO2 inlet content 7 %- 12%, the macroscopic kinetic data were detected. Through model parameter estimation,the macroscopic kinetic model equation was obtained.
Dynamic behavior of the HTR-10 reactor: Dual temperature feedback model
Hosseini Seyed Ali
2015-01-01
Full Text Available The current work aims at presenting a simple model for PBM-type reactors' dynamic behavior analysis. The proposed model is based on point kinetics equations coupled with feedbacks from fuel and moderator temperatures. The temperature reactivity coefficients were obtained through MCNP code and via available experimental data. Parameters such as heat capacity and heat conductivity were carefully analyzed and the final system of equations was numerically solved. The obtained results, while in partial agreement with previously proposed models, suggest lower sensitivity to step reactivity insertion as compared to other reactor designs and inherent safety of the design.
Ethanol steam reforming kinetics of a Pd–Ag membrane reactor
Tosti, Silvano; Basile, Angelo; Borelli, Rodolfo; Borgognoni, Fabio; Castelli, Stefano; Fabbricino, Massimiliano; Gallucci, Fausto; Licusati, Celeste
2009-01-01
The ethanol steam reforming reaction carried out in a Pd-based tubular membrane reactor has been modelled via a finite element code. The model considers the membrane tube divided into finite volume elements where the mass balances for both lumen and shell sides are carried out accordingly to the rea
Modeling for Anaerobic Fixed-Bed Biofilm Reactors
Liu, B. Y. M.; Pfeffer, J. T.
1989-06-01
The specific objectives of this research were: 1. to develop an equilibrium model for chemical aspects of anaerobic reactors; 2. to modify the equilibrium model for non-equilibrium conditions; 3. to incorporate the existing biofilm models into the models above to study the biological and chemical behavior of the fixed-film anaerobic reactors; 4. to experimentally verify the validity of these models; 5. to investigate the biomass-holding ability of difference packing materials for establishing reactor design criteria.
Recktenwald, Geoff; Deinert, Mark
2010-03-01
Determining the time dependent concentration of isotopes within a nuclear reactor core is central to the analysis of nuclear fuel cycles. We present a fast, flexible tool for determining the time dependent neutron spectrum within fast reactors. The code (VBUDS: visualization, burnup, depletion and spectra) uses a two region, multigroup collision probability model to simulate the energy dependent neutron flux and tracks the buildup and burnout of 24 actinides, as well as fission products. While originally developed for LWR simulations, the model is shown to produce fast reactor spectra that show high degree of fidelity to available fast reactor benchmarks.
Dynamic Modeling for the Design and Cyclic Operation of an Atomic Layer Deposition (ALD Reactor
Curtisha D. Travis
2013-08-01
Full Text Available A laboratory-scale atomic layer deposition (ALD reactor system model is derived for alumina deposition using trimethylaluminum and water as precursors. Model components describing the precursor thermophysical properties, reactor-scale gas-phase dynamics and surface reaction kinetics derived from absolute reaction rate theory are integrated to simulate the complete reactor system. Limit-cycle solutions defining continuous cyclic ALD reactor operation are computed with a fixed point algorithm based on collocation discretization in time, resulting in an unambiguous definition of film growth-per-cycle (gpc. A key finding of this study is that unintended chemical vapor deposition conditions can mask regions of operation that would otherwise correspond to ideal saturating ALD operation. The use of the simulator for assisting in process design decisions is presented.
Enzymatic hydrolysis of protein:mechanism and kinetic model
Qi Wei; He Zhimin
2006-01-01
The bioreaction mechanism and kinetic behavior of protein enzymatic hydrolysis for preparing active peptides were investigated to model and characterize the enzymatic hydrolysis curves.Taking into account single-substrate hydrolysis,enzyme inactivation and substrate or product inhibition,the reaction mechanism could be deduced from a series of experimental results carried out in a stirred tank reactor at different substrate concentrations,enzyme concentrations and temperatures based on M-M equation.An exponential equation dh/dt = aexp(-bh) was also established,where parameters a and b have different expressions according to different reaction mechanisms,and different values for different reaction systems.For BSA-trypsin model system,the regressive results agree with the experimental data,i.e.the average relative error was only 4.73%,and the reaction constants were determined as Km = 0.0748 g/L,Ks = 7.961 g/L,kd = 9.358/min,k2 =38.439/min,Ea= 64.826 kJ/mol,Ed= 80.031 kJ/mol in accordance with the proposed kinetic mode.The whole set of exponential kinetic equations can be used to model the bioreaction process of protein enzymatic hydrolysis,to calculate the thermodynamic and kinetic constants,and to optimize the operating parameters for bioreactor design.
Chen, Yao; Jiang, Wenju; Liang, David Tee; Tay, Joo Hwa
2008-05-01
Biodegradation, kinetics, and microbial diversity of aerobic granules were investigated under a high range of organic loading rate 6.0 to 12.0 kg chemical oxygen demand (COD) m(-3) day(-1) in a sequencing batch reactor. The selection and enriching of different bacterial species under different organic loading rates had an important effect on the characteristics and performance of the mature aerobic granules and caused the difference on granular biodegradation and kinetic behaviors. Good granular characteristics and performance were presented at steady state under various organic loading rates. Larger and denser aerobic granules were developed and stabilized at relatively higher organic loading rates with decreased bioactivity in terms of specific oxygen utilization rate and specific growth rate (muoverall) or solid retention time. The decrease of bioactivity was helpful to maintain granule stability under high organic loading rates and improve reactor operation. The corresponding biokinetic coefficients of endogenous decay rate (kd), observed yield (Yobs), and theoretical yield (Y) were measured and calculated in this study. As the increase of organic loading rate, a decreased net sludge production (Yobs) is associated with an increased solid retention time, while kd and Y changed insignificantly and can be regarded as constants under different organic loading rates.
An equilibrium and kinetic modeling
SERVER
2007-06-18
Jun 18, 2007 ... Potato dextrose agar medium was prepared by taking 200 g of peeled and sliced potato with .... of glucose as carbon source and ammonium chloride as nitrogen source each. .... Pore and solid diffusion kinetics in fixed bed ...
S. Yamoah
2012-04-01
Full Text Available The understanding of the time-dependent behaviour of the neutron population in a nuclear reactor in response to either a planned or unplanned change in the reactor conditions is of great importance to the safe and reliable operation of the reactor. In this study two analytical methods have been presented to solve the point kinetic equations of average one-group of delayed neutrons. These methods which are both approximate solution of the point reactor kinetic equations are compared with a numerical solution using the Euler’s first order method. To obtain accurate solution for the Euler method, a relatively small time step was chosen for the numerical solution. These methods are applied to different types of reactivity to check the validity of the analytical method by comparing the analytical results with the numerical results. From the results, it is observed that the analytical solution agrees well with the numerical solution.
Casoli, P.; Authier, N.; Baud, J. [Commissariat a l' energie Atomique, Centre de Valduc, 21120 Is-sur-Tille (France)
2009-07-01
Several experimental devices are operated by the Criticality and Neutron Science Research Department of the CEA Valduc Laboratory. One of these is the metallic core reactor Caliban. The knowledge of the fundamental kinetic parameters of the reactor is very useful, indeed necessary, to the operator. The purpose of this study was to develop and perform experiments allowing to determinate some of these parameters. The prompt neutron decay constant and particularly its value at criticality can be measured with reactor noise techniques such as the interval-distribution, the Feynman variance-to-mean, and the Rossi-{alpha} methods. By introducing the Nelson number, the effective delayed neutron fraction and the average neutron lifetime can also be calculated with the Rossi-{alpha} method. Subcritical, critical, and even supercritical experiments were performed. With the Rossi-{alpha} technique, it was found that the prompt neutron decay constant at criticality was (6.02*10{sup 5} {+-} 9%). Experiments also brought out the limitations of the used experimental parameters. (authors)
Claudio Milton Montenegro Campos
2014-10-01
Full Text Available This study evaluated the treatment of wastewater from coffee wet processing (WCWP in an anaerobic treatment system at a laboratory scale. The system included an acidification/equalization tank (AET, a heat exchanger, an Upflow Anaerobic Sludge Blanket Reactor (UASB, a gas equalization device and a gas meter. The minimum and maximum flow rates and volumetric organic loadings rate (VOLR were 0.004 to 0.037 m 3 d -1 and 0.14 to 20.29 kgCOD m -3 d -1 , respectively. The kinetic parameters measured during the anaerobic biodegradation of the WCWP, with a minimal concentration of phenolic compounds of 50 mg L - ¹, were: Y = 0.37 mgTVS (mgCODremoved -1 , Kd = 0.0075 d-1 , Ks = 1.504mg L -1 , μmax = 0.2 d -1 . The profile of sludge in the reactor showed total solids (TS values from 22,296 to 55,895 mg L -1 and TVS 11,853 to 41,509 mg L -1 , demonstrating a gradual increase of biomass in the reactor during the treatment, even in the presence of phenolic compounds in the concentration already mentioned.
Davutluoglu, Orkun I; Seckin, Galip
2014-01-01
The anaerobic degradation of terephthalic acid (TA) as the sole organic carbon source was studied in an upflow anaerobic filter (UAF) reactor. The reactor was seeded with biomass obtained from a full-scale upflow anaerobic sludge bed (UASB) reactor and was used to treat wastewater from a petrochemical facility producing dimethyl terephthalate. The UAF reactor was operated for 252 d with a constant hydraulic retention time of 24 h, and the organic loading rate (OLR) was gradually increased from 1 to 10 g-chemical oxygen demand (COD)/L d. After a lag period of approximately 40 d, the COD removal efficiency increased exponentially and high removal rate values (≈90%) were obtained, except for at highest OLR (10 g-COD/L d). The high removal rates and the robustness of the reactor performance could be attributed to the formation of biofilm as well as granular sludge. The methane production rates (0.22 to 2.15 L/d) correlated well with the removed OLRs (0.3 to 6.8 g-COD/L d) during the various phases of treatment, indicating that the main mechanism of TA degradation occurs via methanogenic reactions. The average methane content of the produced biogas was 70.3%. The modified Stover-Kincannon model was found to be applicable for the anaerobic degradation of TA in UAFs (Umax = 64.5, KB = 69.1 g-COD/L d and Ymax = 0.27 L-CH4/g-CODremoved). These results suggest that UAF reactors are among the most effective reactor configurations for the anaerobic degradation of TA.
Kinetic exchange models for social opinion formation
Lallouache, Mehdi; Chakrabarti, Bikas K
2010-01-01
We propose a minimal model for the collective dynamics of opinion formation in the society, by modifying kinetic exchange dynamics studied in the context of income, money or wealth distributions in a society.
A simple dynamic model and transient simulation of the nuclear power reactor on microcomputers
Han, Yang Gee; Park, Cheol [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1997-12-31
A simple dynamic model is developed for the transient simulation of the nuclear power reactor. The dynamic model includes the normalized neutron kinetics model with reactivity feedback effects and the core thermal-hydraulics model. The main objective of this paper demonstrates the capability of the developed dynamic model to simulate various important variables of interest for a nuclear power reactor transient. Some representative results of transient simulations show the expected trends in all cases, even though no available data for comparison. In this work transient simulations are performed on a microcomputer using the DESIRE/N96T continuous system simulation language which is applicable to nuclear power reactor transient analysis. 3 refs., 9 figs. (Author)
Humbird, David; Trendewicz, Anna; Braun, Robert; Dutta, Abhijit
2017-01-27
A biomass fast pyrolysis reactor model with detailed reaction kinetics and one-dimensional fluid dynamics was implemented in an equation-oriented modeling environment (Aspen Custom Modeler). Portions of this work were detailed in previous publications; further modifications have been made here to improve stability and reduce execution time of the model to make it compatible for use in large process flowsheets. The detailed reactor model was integrated into a larger process simulation in Aspen Plus and was stable for different feedstocks over a range of reactor temperatures. Sample results are presented that indicate general agreement with experimental results, but with higher gas losses caused by stripping of the bio-oil by the fluidizing gas in the simulated absorber/condenser. This integrated modeling approach can be extended to other well-defined, predictive reactor models for fast pyrolysis, catalytic fast pyrolysis, as well as other processes.
Monte Carlo modelling of TRIGA research reactor
El Bakkari, B.; Nacir, B.; El Bardouni, T.; El Younoussi, C.; Merroun, O.; Htet, A.; Boulaich, Y.; Zoubair, M.; Boukhal, H.; Chakir, M.
2010-10-01
The Moroccan 2 MW TRIGA MARK II research reactor at Centre des Etudes Nucléaires de la Maâmora (CENM) achieved initial criticality on May 2, 2007. The reactor is designed to effectively implement the various fields of basic nuclear research, manpower training, and production of radioisotopes for their use in agriculture, industry, and medicine. This study deals with the neutronic analysis of the 2-MW TRIGA MARK II research reactor at CENM and validation of the results by comparisons with the experimental, operational, and available final safety analysis report (FSAR) values. The study was prepared in collaboration between the Laboratory of Radiation and Nuclear Systems (ERSN-LMR) from Faculty of Sciences of Tetuan (Morocco) and CENM. The 3-D continuous energy Monte Carlo code MCNP (version 5) was used to develop a versatile and accurate full model of the TRIGA core. The model represents in detailed all components of the core with literally no physical approximation. Continuous energy cross-section data from the more recent nuclear data evaluations (ENDF/B-VI.8, ENDF/B-VII.0, JEFF-3.1, and JENDL-3.3) as well as S( α, β) thermal neutron scattering functions distributed with the MCNP code were used. The cross-section libraries were generated by using the NJOY99 system updated to its more recent patch file "up259". The consistency and accuracy of both the Monte Carlo simulation and neutron transport physics were established by benchmarking the TRIGA experiments. Core excess reactivity, total and integral control rods worth as well as power peaking factors were used in the validation process. Results of calculations are analysed and discussed.
Nuclear reactor core modelling in multifunctional simulators
Puska, E.K. [VTT Energy, Nuclear Energy, Espoo (Finland)
1999-06-01
The thesis concentrates on the development of nuclear reactor core models for the APROS multifunctional simulation environment and the use of the core models in various kinds of applications. The work was started in 1986 as a part of the development of the entire APROS simulation system. The aim was to create core models that would serve in a reliable manner in an interactive, modular and multifunctional simulator/plant analyser environment. One-dimensional and three-dimensional core neutronics models have been developed. Both models have two energy groups and six delayed neutron groups. The three-dimensional finite difference type core model is able to describe both BWR- and PWR-type cores with quadratic fuel assemblies and VVER-type cores with hexagonal fuel assemblies. The one- and three-dimensional core neutronics models can be connected with the homogeneous, the five-equation or the six-equation thermal hydraulic models of APROS. The key feature of APROS is that the same physical models can be used in various applications. The nuclear reactor core models of APROS have been built in such a manner that the same models can be used in simulator and plant analyser applications, as well as in safety analysis. In the APROS environment the user can select the number of flow channels in the three-dimensional reactor core and either the homogeneous, the five- or the six-equation thermal hydraulic model for these channels. The thermal hydraulic model and the number of flow channels have a decisive effect on the calculation time of the three-dimensional core model and thus, at present, these particular selections make the major difference between a safety analysis core model and a training simulator core model. The emphasis on this thesis is on the three-dimensional core model and its capability to analyse symmetric and asymmetric events in the core. The factors affecting the calculation times of various three-dimensional BWR, PWR and WWER-type APROS core models have been
Borrega, Marc; Nieminen, Kaarlo; Sixta, Herbert
2011-11-01
Hot water extraction of wood at elevated temperatures may be a suitable method to produce hemicellulose-lean pulps and to recover xylan-derived products from the water extract. In this study, water extractions of birch wood were conducted at temperatures between 180 and 240 °C in a batch reactor. Xylan was extensively removed, whereas cellulose was partly degraded only at temperatures above 180 °C. Under severe extraction conditions, acetic acid content in the water extract was higher than the corresponding amount of acetyl groups in wood. In addition to oligo- and monosaccharides, considerable amounts of furfural and 5-hydroxymethylfurfural (HMF) were recovered from the extracts. After reaching a maximum, the furfural yield remained constant with increasing extraction time. This maximum slightly decreased with increasing extraction temperature, suggesting the preferential formation of secondary degradation products from xylose. Kinetic models fitting experimental data are proposed to explain degradation and conversion reactions of xylan and glucan.
Sayer C.
2002-01-01
Full Text Available A new reactor, the pulsed sieve plate column (PSPC, was developed to perform continuous emulsion polymerization reactions. This reactor combines the enhanced flexibility of tubular reactors with the mixing behavior provided by sieved plates and by the introduction of pulses that is important to prevent emulsion destabilization. The main objective of this work is to study the kinetics of vinyl acetate (VA emulsion polymerization reactions performed in this PSPC. Therefore, both experimental studies and reaction simulations were performed. Results showed that it is possible to obtain high conversions with rather low residence times in the PSPC.
Chemical Kinetic Modeling of Advanced Transportation Fuels
PItz, W J; Westbrook, C K; Herbinet, O
2009-01-20
Development of detailed chemical kinetic models for advanced petroleum-based and nonpetroleum based fuels is a difficult challenge because of the hundreds to thousands of different components in these fuels and because some of these fuels contain components that have not been considered in the past. It is important to develop detailed chemical kinetic models for these fuels since the models can be put into engine simulation codes used for optimizing engine design for maximum efficiency and minimal pollutant emissions. For example, these chemistry-enabled engine codes can be used to optimize combustion chamber shape and fuel injection timing. They also allow insight into how the composition of advanced petroleum-based and non-petroleum based fuels affect engine performance characteristics. Additionally, chemical kinetic models can be used separately to interpret important in-cylinder experimental data and gain insight into advanced engine combustion processes such as HCCI and lean burn engines. The objectives are: (1) Develop detailed chemical kinetic reaction models for components of advanced petroleum-based and non-petroleum based fuels. These fuels models include components from vegetable-oil-derived biodiesel, oil-sand derived fuel, alcohol fuels and other advanced bio-based and alternative fuels. (2) Develop detailed chemical kinetic reaction models for mixtures of non-petroleum and petroleum-based components to represent real fuels and lead to efficient reduced combustion models needed for engine modeling codes. (3) Characterize the role of fuel composition on efficiency and pollutant emissions from practical automotive engines.
Sponza, Delia Teresa; Uluköy, Ayşen
2008-01-01
The performance of an upflow anaerobic sludge blanket (UASB) reactor treating 2,4 dichlorophenol (2,4 DCP) was evaluated at different hydraulic retention times (HRTs) using synthetic wastewater in order to obtain the growth substrate (glucose-COD) and 2,4 DCP removal kinetics. Treatment efficiencies of the UASB reactor were investigated at different hydraulic retention times (2-20 h) corresponding to a food to mass (F/M) ratio of 1.2-1.92 g-COD g(-1) VSS day(-1). A total of 65-83% COD removal efficiencies were obtained at HRTs of 2-20 h. In all, 83% and 99% 2,4 DCP removals were achieved at the same HRTs in the UASB reactor. Conventional Monod, Grau Second-order and Modified Stover-Kincannon models were applied to determine the substrate removal kinetics of the UASB reactor. The experimental data obtained from the kinetic models showed that the Monod kinetic model is more appropriate for correlating the substrate removals compared to the other models for the UASB reactor. The maximum specific substrate utilization rate (k) (mg-COD mg(-1) SS day(-1)), half-velocity concentration (K(s)) (mg COD l(-1)), growth yield coefficient (Y) (mg mg(-1)) and bacterial decay coefficient (b) (day(-1)) were 0.954 mg-COD mg(-1) SS day(-1), 560.29 mg-COD l(-1), 0.78 mg-SS g(-1)-COD, 0.093 day(-1) in the Conventional Monod kinetic model. The second-order kinetic coefficient (k(2)) was calculated as 0.26 day(-1) in the Grau reaction kinetic model. The maximum COD removal rate constant (U(max)) and saturation value (K(B)) were calculated as 7.502 mg CODl(-1)day(-1) and 34.56 mg l(-1)day(-1) in the Modified Stover-Kincannon Model. The (k)(mg-2,4 DCP mg(-1) SS day(-1)), (K(s)) (mg 2,4 DCPl(-1)), (Y) (mg SS mg(-1) 2,4 DCP) and (k(d)) (day(-1)) were 0.0041 mg-2,4 DCP mg(-1) SS day(-1), 2.06 mg-COD l(-1), 0.0017 mg-SS mg(-1) 2,4 DCP and 3.1 x 10(-5) day(-1) in the Conventional Monod kinetic model for 2,4 DCP degradation. The second-order kinetic coefficient (k(2)) was calculated as 0.30 day
On the study of catalytic membrane reactor for water detritiation: Modeling approach
Liger, Karine, E-mail: karine.liger@cea.fr [CEA, DEN, DTN/SMTA/LIPC Cadarache, Saint Paul-lez-Durance F-13108 (France); Mascarade, Jérémy [CEA, DEN, DTN/SMTA/LIPC Cadarache, Saint Paul-lez-Durance F-13108 (France); Joulia, Xavier; Meyer, Xuan-Mi [Université de Toulouse, INPT, UPS, Laboratoire de Génie Chimique, 4, Allée Emile Monso, Toulouse F-31030 (France); CNRS, Laboratoire de Génie Chimique, Toulouse F-31030 (France); Troulay, Michèle; Perrais, Christophe [CEA, DEN, DTN/SMTA/LIPC Cadarache, Saint Paul-lez-Durance F-13108 (France)
2016-11-01
Highlights: • Experimental results for the conversion of tritiated water (using deuterium as a simulant of tritium) by means of a catalytic membrane reactor in view of tritium recovery. • Phenomenological 2D model to represent catalytic membrane reactor behavior including the determination of the compositions of gaseous effluents. • Good agreement between the simulation results and experimental measurements performed on the dedicated facility. • Explanation of the unexpected behavior of the catalytic membrane reactor by the modeling results and in particular the gas composition estimation. - Abstract: In the framework of tritium recovery from tritiated water, efficiency of packed bed membrane reactors have been successfully demonstrated. Thanks to protium isotope swamping, tritium bonded water can be recovered under the valuable Q{sub 2} form (Q = H, D or T) by means of isotope exchange reactions occurring on catalyst surface. The use of permselective Pd-based membrane allows withdrawal of reactions products all along the reactor, and thus limits reverse reaction rate to the benefit of the direct one (shift effect). The reactions kinetics, which are still little known or unknown, are generally assumed to be largely greater than the permeation ones so that thermodynamic equilibriums of isotope exchange reactions are generally assumed. This paper proposes a new phenomenological 2D model to represent catalytic membrane reactor behavior with the determination of gas effluents compositions. A good agreement was obtained between the simulation results and experimental measurements performed on a dedicated facility. Furthermore, the gas composition estimation permits to interpret unexpected behavior of the catalytic membrane reactor. In the next future, further sensitivity analysis will be performed to determine the limits of the model and a kinetics study will be conducted to assess the thermodynamic equilibrium of reactions.
Ahmadi, Ehsan; Yousefzadeh, Samira; Ansari, Mohsen; Ghaffari, Hamid Reza; Azari, Ali; Miri, Mohammad; Mesdaghinia, Alireza; Nabizadeh, Ramin; Kakavandi, Babak; Ahmadi, Peyman; Badi, Mojtaba Yegane; Gholami, Mitra; Sharafi, Kiomars; Karimaei, Mostafa; Ghoochani, Mahboobeh; Brahmand, Masoud Binesh; Mohseni, Seyed Mohsen; Sarkhosh, Maryam; Rezaei, Soheila; Asgharnia, Hosseinali; Dehghanifard, Emad; Jafari, Behdad; Mortezapour, Alireza; Moghaddam, Vahid Kazemi; Mahmoudi, Mohammad Molla; Taghipour, Nader
2017-02-01
Emerging and hazardous environmental pollutants like phthalic acid esters (PAEs) are one of the recent concerns worldwide. PAEs are considered to have diverse endocrine disrupting effects on human health. Industrial wastewater has been reported as an important environment with high concentrations of PAEs. In the present study, four short-chain PAEs including diallyl phthalate (DAP), diethyl phthalate (DEP), dimethyl phthalate (DMP), and phthalic acid (PA) were selected as a substrate for anaerobic fixed film fixed bed reactor (AnFFFBR). The process performances of AnFFFBR, and also its kinetic behavior, were evaluated to find the best eco-friendly phthalate from the biodegradability point of view. According to the results and kinetic coefficients, removing and mineralizing of DMP occurred at a higher rate than other phthalates. In optimum conditions 92.5, 84.41, and 80.39% of DMP, COD, and TOC were removed. DAP was found as the most bio-refractory phthalate. The second-order (Grau) model was selected as the best model for describing phthalates removal.
Ahmadi, Ehsan; Yousefzadeh, Samira; Ansari, Mohsen; Ghaffari, Hamid Reza; Azari, Ali; Miri, Mohammad; Mesdaghinia, Alireza; Nabizadeh, Ramin; Kakavandi, Babak; Ahmadi, Peyman; Badi, Mojtaba Yegane; Gholami, Mitra; Sharafi, Kiomars; Karimaei, Mostafa; Ghoochani, Mahboobeh; Brahmand, Masoud Binesh; Mohseni, Seyed Mohsen; Sarkhosh, Maryam; Rezaei, Soheila; Asgharnia, Hosseinali; Dehghanifard, Emad; Jafari, Behdad; Mortezapour, Alireza; Moghaddam, Vahid Kazemi; Mahmoudi, Mohammad Molla; Taghipour, Nader
2017-01-01
Emerging and hazardous environmental pollutants like phthalic acid esters (PAEs) are one of the recent concerns worldwide. PAEs are considered to have diverse endocrine disrupting effects on human health. Industrial wastewater has been reported as an important environment with high concentrations of PAEs. In the present study, four short-chain PAEs including diallyl phthalate (DAP), diethyl phthalate (DEP), dimethyl phthalate (DMP), and phthalic acid (PA) were selected as a substrate for anaerobic fixed film fixed bed reactor (AnFFFBR). The process performances of AnFFFBR, and also its kinetic behavior, were evaluated to find the best eco-friendly phthalate from the biodegradability point of view. According to the results and kinetic coefficients, removing and mineralizing of DMP occurred at a higher rate than other phthalates. In optimum conditions 92.5, 84.41, and 80.39% of DMP, COD, and TOC were removed. DAP was found as the most bio-refractory phthalate. The second-order (Grau) model was selected as the best model for describing phthalates removal. PMID:28216654
Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation
Silke, E J; Pitz, W J; Westbrook, C K; Ribaucour, M
2006-11-10
A detailed chemical kinetic mechanism has been developed and used to study the oxidation of cyclohexane at both low and high temperatures. Reaction rate constant rules are developed for the low temperature combustion of cyclohexane. These rules can be used for in chemical kinetic mechanisms for other cycloalkanes. Since cyclohexane produces only one type of cyclohexyl radical, much of the low temperature chemistry of cyclohexane is described in terms of one potential energy diagram showing the reaction of cyclohexyl radical + O{sub 2} through five, six and seven membered ring transition states. The direct elimination of cyclohexene and HO{sub 2} from RO{sub 2} is included in the treatment using a modified rate constant of Cavallotti et al. Published and unpublished data from the Lille rapid compression machine, as well as jet-stirred reactor data are used to validate the mechanism. The effect of heat loss is included in the simulations, an improvement on previous studies on cyclohexane. Calculations indicated that the production of 1,2-epoxycyclohexane observed in the experiments can not be simulated based on the current understanding of low temperature chemistry. Possible 'alternative' H-atom isomerizations leading to different products from the parent O{sub 2}QOOH radical were included in the low temperature chemical kinetic mechanism and were found to play a significant role.
Kinetics of quartz dissolution in electrolyte solutions using a hydrothermal mixed flow reactor
Dove, Patricia M.; Crerar, David A.
1990-04-01
A hydrothermal mixed flow reactor has been developed to study the reaction kinetics of a wide variety of mineral/solution systems. The reactor is constructed of commercially pure titanium to minimize corrosion and operates at temperatures of 25 to 300°C and pressures up to 124 bars. This system is used to measure the dissolution rates of quartz at near-neutral pH in 0.0 to 0.15 m solutions of NaCl, KCl, LiCl, MgCl 2 over a temperature range of 100 to 300°C. In all cases, small concentrations of electrolytes increase the rate, some by as much as 1.5 orders of magnitude above the values measured for deionized water. The effect is greatest for solutions of NaCl and KCl where reaction rates increase with increasing electrolyte concentrations up to 0.05 molal and become constant at higher molalities. Smaller rate increases are observed for LiCl and MgCl 2 solutions. The first-order rate equation for quartz dissolution in pure water at temperatures of 100 to 300°C is given by r H 4sio 4 = k +(a sio2)(a H 2o ) 2(1 - Q/K) for a standard system of 1 m 2 of surface area and 1 kg of solution. The addition of electrolytes to reacting solutions at near-neutral pH accelerates the rate according to a Langmuir adsorption model and has the form r H 4sio 4 = (k + + k adK me +/1 + k me +)(a sio2)(a H 2o ) 2(1 - Q/K). m me + Analysis of the data indicates that the observed rate increases are controlled by the identity and concentration of the cation where alkali cations coordinate with the surface to increase the reactivity of siloxane groups by disrupting the structure of the mineral-solution interface. The rate-limiting step for the dissolution mechanism is described by (Si - O - Si) + H 2O = (Si - O - Si · OH 2)† → 2(Si - O - H) where the intermediate species is probably the same in deionized water and electrolyte solutions, but the reaction frequency is higher in electrolyte solutions due to increases in the accessibility of water to the mineral surface structures
A kinetic model for predicting biodegradation.
Dimitrov, S; Pavlov, T; Nedelcheva, D; Reuschenbach, P; Silvani, M; Bias, R; Comber, M; Low, L; Lee, C; Parkerton, T; Mekenyan, O
2007-01-01
Biodegradation plays a key role in the environmental risk assessment of organic chemicals. The need to assess biodegradability of a chemical for regulatory purposes supports the development of a model for predicting the extent of biodegradation at different time frames, in particular the extent of ultimate biodegradation within a '10 day window' criterion as well as estimating biodegradation half-lives. Conceptually this implies expressing the rate of catabolic transformations as a function of time. An attempt to correlate the kinetics of biodegradation with molecular structure of chemicals is presented. A simplified biodegradation kinetic model was formulated by combining the probabilistic approach of the original formulation of the CATABOL model with the assumption of first order kinetics of catabolic transformations. Nonlinear regression analysis was used to fit the model parameters to OECD 301F biodegradation kinetic data for a set of 208 chemicals. The new model allows the prediction of biodegradation multi-pathways, primary and ultimate half-lives and simulation of related kinetic biodegradation parameters such as biological oxygen demand (BOD), carbon dioxide production, and the nature and amount of metabolites as a function of time. The model may also be used for evaluating the OECD ready biodegradability potential of a chemical within the '10-day window' criterion.
Determination of Model Kinetics for Forced Unsteady State Operation of Catalytic CH4 Oxidation
Effendy Mohammad
2016-01-01
Full Text Available The catalytic oxidation of methane for abating the emission vented from coal mine or natural gas transportation has been known as most reliable method. A reverse flow reactor operation has been widely used to oxidize this methane emission due to its capability for autothermal operation and heat production. The design of the reverse flow reactor requires a proper kinetic rate expression, which should be developed based on the operating condition. The kinetic rate obtained in the steady state condition cannot be applied for designing the reactor operated under unsteady state condition. Therefore, new approach to develop the dynamic kinetic rate expression becomes indispensable, particularly for periodic operation such as reverse flow reactor. This paper presents a novel method to develop the kinetic rate expression applied for unsteady state operation. The model reaction of the catalytic methane oxidation over Pt/-Al2O3 catalyst was used with kinetic parameter determined from laboratory experiments. The reactor used was a fixed bed, once-through operation, with a composition modulation in the feed gas. The switching time was set at 3 min by varying the feed concentration, feed flow rate, and reaction temperature. The concentrations of methane in the feed and product were measured and analysed using gas chromatography. The steady state condition for obtaining the kinetic rate expression was taken as a base case and as a way to judge its appropriateness to be applied for dynamic system. A Langmuir-Hinshelwood reaction rate model was developed. The time period during one cycle was divided into some segments, depending on the ratio of CH4/O2. The experimental result shows that there were kinetic regimes occur during one cycle: kinetic regime controlled by intrinsic surface reaction and kinetic regime controlled by external diffusion. The kinetic rate obtained in the steady state operation was not appropriate when applied for unsteady state operation
Wang, Lizhang; Zhao, Yuemin; Fu, Jianfeng
2008-12-30
The electrochemical oxidation of phenolic wastewater in a lab-scale reactor, packed into granular activated carbon (GAC) with Ti/SnO2 anodes and stainless steel cathodes, was interpreted in this study. GAC saturated rapidly if it was only used as sorbent, but application of suitable electric energy for the system simultaneously could recover the adsorption ability of GAC and maintain the continuous running effectively. The titanium dioxide (TiO2) as catalyst and airflow were also applied to the electrochemical reactor to examine the enhancement for phenol oxidation process. Results revealed that the electrochemical degradation of phenol could be reasonably described by first-order kinetics. In addition, it was illustrated that acid region, increased voltage, more dosage of TiO2 and higher aeration intensity were all beneficial parameters for phenol oxidation rates. By inspecting the relationship between the rate constants (k) and influencing factors, respectively, an overall kinetic model for phenol oxidation was proposed. The kinetics obtained from the experiments under corresponding electrochemical conditions could provide an accurate estimation of phenol concentration effluent and better design of the packed bed reactor.
Dr. Adnan Abbas Al-Samawi
2015-11-01
Full Text Available In order to reduce the nitrogen compounds in WWTP effluent according to legislations, nitrogen of reject water is removed in separate unit by applying innovative cost effective process named SHARON (Single reactor High activity Ammonium Removal Over Nitrite process which is feasible to apply in moderate weather and more cost effective process due to elimination the heat exchanger required to keep the reject water of high temperature. In addition to the save in oxygen requirement to oxide ammonium by preventing nitrite oxidation and the saving in external COD addition for denitrification. Also, there is no need for large reactor volume because HRT equal to SRT. Significant mathematical model of nitrification process in SHARON reactor was developed based on substances and organisms mass balance as well as organisms kinetics. A relatively favorable consistency was obtained between the experimental and the predicted results of model. A high correlation of (R2=0.946 between model predictions and experimental data sets.
A refined way of solving reactor point kinetics equations for imposed reactivity insertions
Ganapol Barry D.
2009-01-01
Full Text Available We apply the concept of convergence acceleration, also known as extrapolation, to find the solution of the reactor kinetics equations (RKEs. The method features simplicity in that an approximate finite difference formulation is constructed and converged to high accuracy from knowledge of the error term. Through the Romberg extrapolation, we demonstrate its high accuracy for a variety of imposed reactivity insertions found in the literature. The unique feature of the proposed algorithm, called RKE/R(omberg, is that no special attention is given to the stiffness of the RKEs. Finally, because of its simplicity and accuracy, the RKE/R algorithm is arguably the most efficient numerical solution of the RKEs developed to date.
Effect of hydrodynamics on kinetics of gluconic acid enzymatic production in bubble column reactor
Ramezani Mohammad
2013-01-01
Full Text Available Oxidation of glucose by homogeneous glucose oxidase was performed in rectangular bubble column reactor at 40°C, ambient pressure and pH of 5.5 while superficial gas (oxygen velocity was varied in the homogeneous and transition regime in the range of 0.0014 - 0.0112 m s-1. Effect of superficial gas (oxygen velocity on the apparent reaction rate and its parameters was determined and it was observed that the apparent reaction rate on the basis of volume of the liquid increased with increasing the superficial gas (oxygen velocity. The apparent reaction rate was assumed to be in the form of Michaelis-Menten equation and its apparent kinetic parameters were evaluated by the nonlinear regression method.
Nonlinear Dynamic Modeling and Simulation of a Passively Cooled Small Modular Reactor
Arda, Samet Egemen
A nonlinear dynamic model for a passively cooled small modular reactor (SMR) is developed. The nuclear steam supply system (NSSS) model includes representations for reactor core, steam generator, pressurizer, hot leg riser and downcomer. The reactor core is modeled with the combination of: (1) neutronics, using point kinetics equations for reactor power and a single combined neutron group, and (2) thermal-hydraulics, describing the heat transfer from fuel to coolant by an overall heat transfer resistance and single-phase natural circulation. For the helical-coil once-through steam generator, a single tube depiction with time-varying boundaries and three regions, i.e., subcooled, boiling, and superheated, is adopted. The pressurizer model is developed based upon the conservation of fluid mass, volume, and energy. Hot leg riser and downcomer are treated as first-order lags. The NSSS model is incorporated with a turbine model which permits observing the power with given steam flow, pressure, and enthalpy as input. The overall nonlinear system is implemented in the Simulink dynamic environment. Simulations for typical perturbations, e.g., control rod withdrawal and increase in steam demand, are run. A detailed analysis of the results show that the steady-state values for full power are in good agreement with design data and the model is capable of predicting the dynamics of the SMR. Finally, steady-state control programs for reactor power and pressurizer pressure are also implemented and their effect on the important system variables are discussed.
Figaro, S; Avril, J P; Brouers, F; Ouensanga, A; Gaspard, S
2009-01-30
Adsorption kinetic of molasses wastewaters after anaerobic digestion (MSWD) and melanoidin respectively on activated carbon was studied at different pH. The kinetic parameters could be determined using classical kinetic equations and a recently published fractal kinetic equation. A linear form of this equation can also be used to fit adsorption data. Even with lower correlation coefficients the fractal kinetic equation gives lower normalized standard deviation values than the pseudo-second order model generally used to fit adsorption kinetic data, indicating that the fractal kinetic model is much more accurate for describing the kinetic adsorption data than the pseudo-second order kinetic model.
Dry reforming of methane in a fast fluidized bed reactor catalysis and kinetics
El-Solh, T.
2002-07-01
A new methane reforming process based on fluidized catalysts is examined. Alpha-alumina catalysts, which were developed using a wetness technique that produces bulk nickel loadings, were tested under industrial operating conditions in a new Riser Simulator. Studies showed that for methane reforming, the nickel deposited in zeolites is a promising catalyst because it allows for close control of metal dispersion and re-dispersion. When the catalyst was exposed to repeated oxidation and reduction cycles, the nickel dispersions remained stable at 25 per cent for the NaY zeolite and at 15 per cent for the USY zeolite. The catalyst only offers limited use for steam reforming of methane because of the potential collapse of the zeolite structure under steam conditions. If steam reforming of methane is necessary, then nickel on alpha-alumina catalysts should be considered for maximum catalytic activity. The kinetics of dry reforming and steam reforming of methane on a fluidized Ni on Zeolite/alpha-alumina catalyst were studied in the CRED Riser Simulator reactor. Thermodynamic analysis indicates that it is possible to determine operating conditions for coke formation and the conversion of methane over nickel catalysts. The adsorption of both carbon dioxide and methane play a vital role in determining the observed rate dry reforming of methane in the CATFORMER reactor. All parameters were found to be important at the 95 per cent confidence level.
Adapting Dynamic Mathematical Models to a Pilot Anaerobic Digestion Reactor
F. Haugen, R. Bakke, and B. Lie
2013-04-01
Full Text Available A dynamic model has been adapted to a pilot anaerobic reactor fed diarymanure. Both steady-state data from online sensors and laboratory analysis anddynamic operational data from online sensors are used in the model adaptation.The model is based on material balances, and comprises four state variables,namely biodegradable volatile solids, volatile fatty acids, acid generatingmicrobes (acidogens, and methane generating microbes (methanogens. The modelcan predict the methane gas flow produced in the reactor. The model may beused for optimal reactor design and operation, state-estimation and control.Also, a dynamic model for the reactor temperature based on energy balance ofthe liquid in the reactor is adapted. This model may be used for optimizationand control when energy and economy are taken into account.
Yousefzadeh, Samira; Ahmadi, Ehsan; Gholami, Mitra; Ghaffari, Hamid Reza; Azari, Ali; Ansari, Mohsen; Miri, Mohammad; Sharafi, Kiomars; Rezaei, Soheila
2017-01-01
Phthalic acid esters, including diethyl phthalate (DEP), which are considered as top-priority and hazardous pollutants, have received significant attention over the last decades. It is vital for industries to select the best treatment technology, especially when the DEP concentration in wastewater is high. Meanwhile, anaerobic biofilm-based reactors are considered as a promising option. Therefore, in the present study, for the biological removal of DEP from synthetic wastewater, two different anaerobic biofilm-based reactors, including anaerobic fixed film baffled reactor (AnFFBR) and up-flow anaerobic fixed film fixed bed reactor (UAnFFFBR), were compared from kinetic and performance standpoints. As in the previous studies, only the kinetic coefficients have been calculated and the relationship between kinetic coefficients and their interpretation has not been evaluated, the other aim of the present study was to fill this research gap. In optimum conditions, 90.31 and 86.91% of COD as well as 91.11 and 88.72% of DEP removal were achieved for the AnFFBR and UAnFFFBR, respectively. According to kinetic coefficients (except biomass yield), the AnFFBR had better performance as it provided a more favorable condition for microbial growth. The Grau model was selected as the best mathematical model for designing and predicting the bioreactors' performance due to its high coefficients of determination (0.97 < R(2)). With regard to the insignificant variations of the calculated Grau kinetic coefficients (KG) when the organic loading rate (with constant HRT) increased, it can be concluded that both of the bioreactors can tolerate high organic loading rate and their performance is not affected by the applied DEP concentrations. Both the bioreactors were capable of treating low-to-high strength DEP wastewater; however, according to the experimental results and obtained kinetic coefficients, the AnFFBR indicated higher performance. Although the AnFFBR can be considered as a
Wang, Xu; Ding, Jie; Guo, Wan-Qian; Ren, Nan-Qi
2010-12-01
Investigating how a bioreactor functions is a necessary precursor for successful reactor design and operation. Traditional methods used to investigate flow-field cannot meet this challenge accurately and economically. Hydrodynamics model can solve this problem, but to understand a bioreactor in sufficient depth, it is often insufficient. In this paper, a coupled hydrodynamics-reaction kinetics model was formulated from computational fluid dynamics (CFD) code to simulate a gas-liquid-solid three-phase biotreatment system for the first time. The hydrodynamics model is used to formulate prediction of the flow field and the reaction kinetics model then portrays the reaction conversion process. The coupled model is verified and used to simulate the behavior of an expanded granular sludge bed (EGSB) reactor for biohydrogen production. The flow patterns were visualized and analyzed. The coupled model also demonstrates a qualitative relationship between hydrodynamics and biohydrogen production. The advantages and limitations of applying this coupled model are discussed.
Advanced Small Modular Reactor Economics Model Development
Harrison, Thomas J [ORNL
2014-10-01
The US Department of Energy Office of Nuclear Energy’s Advanced Small Modular Reactor (SMR) research and development activities focus on four key areas: Developing assessment methods for evaluating advanced SMR technologies and characteristics; and Developing and testing of materials, fuels and fabrication techniques; and Resolving key regulatory issues identified by US Nuclear Regulatory Commission and industry; and Developing advanced instrumentation and controls and human-machine interfaces. This report focuses on development of assessment methods to evaluate advanced SMR technologies and characteristics. Specifically, this report describes the expansion and application of the economic modeling effort at Oak Ridge National Laboratory. Analysis of the current modeling methods shows that one of the primary concerns for the modeling effort is the handling of uncertainty in cost estimates. Monte Carlo–based methods are commonly used to handle uncertainty, especially when implemented by a stand-alone script within a program such as Python or MATLAB. However, a script-based model requires each potential user to have access to a compiler and an executable capable of handling the script. Making the model accessible to multiple independent analysts is best accomplished by implementing the model in a common computing tool such as Microsoft Excel. Excel is readily available and accessible to most system analysts, but it is not designed for straightforward implementation of a Monte Carlo–based method. Using a Monte Carlo algorithm requires in-spreadsheet scripting and statistical analyses or the use of add-ons such as Crystal Ball. An alternative method uses propagation of error calculations in the existing Excel-based system to estimate system cost uncertainty. This method has the advantage of using Microsoft Excel as is, but it requires the use of simplifying assumptions. These assumptions do not necessarily bring into question the analytical results. In fact, the
One-Dimensional Modeling of an Entrained Coal Gasification Process Using Kinetic Parameters
Moonkyeong Hwang
2016-02-01
Full Text Available A one-dimensional reactor model was developed to simulate the performance of an entrained flow gasifier under various operating conditions. The model combined the plug flow reactor (PFR model with the well-stirred reactor (WSR model. Reaction kinetics was considered together with gas diffusion for the solid-phase reactions in the PFR model, while equilibrium was considered for the gas-phase reactions in the WSR model. The differential and algebraic equations of mass balance and energy balance were solved by a robust ODE solver, i.e., an semi-implicit Runge–Kutta method, and by a nonlinear algebraic solver, respectively. The computed gasifier performance was validated against experimental data from the literature. The difference in product gas concentration from the equilibrium model, and the underlying mechanisms were discussed further. The optimal condition was found after parameter studies were made for various operating conditions.
Evaluation of microfluidics reactor technology on the kinetics of virus inactivation.
Bailey, Mark R; Chen, Dayue; Emery, Warren R; Lambooy, Peter K; Nolting, Juliana; Quertinmont, Michelle T; Shamlou, Parviz A
2008-04-15
Mammalian cell lines constitute an important part in the manufacture of therapeutic proteins. However, their susceptibility to virus contamination is a potential risk to patient safety and productivity, and has led to the development of a repertoire of virus inactivation techniques. From a process development viewpoint, the challenge is to demonstrate the required log reduction in virus content without a significant loss in product titer or quality. The balance between the two is dictated by the kinetics of virus inactivation and protein degradation, both of which are critically affected by process parameters. In this study we describe a commercially available microchannel reactor (MCR) and demonstrate how it can be used to evaluate the impact of temperature on the kinetics of virus inactivation and protein product degradation. Virus spiking experiments are reported using Xenotropic Murine Leukemia Virus and REOvirus, into buffers in the absence and presence of a therapeutic protein currently under development at Lilly. The results demonstrate that the MCR is an ideal platform for evaluation of fast reactive systems and reactions that are particularly sensitive to small changes to process conditions. These conditions include heat inactivation of a virus in a mammalian cell culture process stream used in the manufacture of therapeutic proteins and antibodies.
Jalilnejad, Elham; Vahabzadeh, Farzaneh
2014-03-01
Biodegradation of naphthalene by Ralstonia eutropha (also known as Cupriavidus necator) in a packed-bed airlift reactor with net draft tube (PBALR-nd) was studied; the Kissiris pieces were the packing material. The reactor hydrodynamics has been characterized under abiotic conditions and the dependencies of the superficial gas velocity (U G) on the gas holdup (εG), liquid mixing time, and mass transfer coefficient were determined. The improving role of the net draft tube in this small column reactor (height 42 cm, ID 5 cm) was confirmed. The flow regime was described using the εG α U G (n) expression, and bubbly flow was observed in PBALR-nd at U G kinetics of biodegradation was modeled using the Haldane and Aiba equations. The fitting of the experimental results to the models were done according to the nonlinear least square regression technique. The biokinetic constants (q m, K s, and K i) were estimated and q m as the specific biodegradation rate was equaled to 0.415 and 0.24 mgnaph./mgcell h for the Haldane and Aiba equations, respectively. The goodness of fit reported as R (2) and root-mean-square error (RMSE) showed the adequate fitness of the Haldane and Aiba models in predicting naphthalene biodegradation kinetics. On the basis of the HPLC results, a hypothetical pathway for the biodegradation was presented.
Chemical Kinetic Models for Advanced Engine Combustion
Pitz, William J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Mehl, Marco [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Westbrook, Charles K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2014-10-22
The objectives for this project are as follows: Develop detailed chemical kinetic models for fuel components used in surrogate fuels for compression ignition (CI), homogeneous charge compression ignition (HCCI) and reactivity-controlled compression-ignition (RCCI) engines; and Combine component models into surrogate fuel models to represent real transportation fuels. Use them to model low-temperature combustion strategies in HCCI, RCCI, and CI engines that lead to low emissions and high efficiency.
Kinetic models with randomly perturbed binary collisions
Bassetti, Federico; Toscani, Giuseppe
2010-01-01
We introduce a class of Kac-like kinetic equations on the real line, with general random collisional rules, which include as particular cases models for wealth redistribution in an agent-based market or models for granular gases with a background heat bath. Conditions on these collisional rules which guarantee both the existence and uniqueness of equilibrium profiles and their main properties are found. We show that the characterization of these stationary solutions is of independent interest, since the same profiles are shown to be solutions of different evolution problems, both in the econophysics context and in the kinetic theory of rarefied gases.
Yanfang Hu; Zhaoguang Nie; Dingye Fang
2008-01-01
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 φ38e 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.
Modeling of a Reverse Flow Reactor for Methanol Synthesis
陈晓春; P.L.Silveston; 等
2003-01-01
An accurate one-dimensional,heterogeneous model taking account of axial dispersion and heat transfer to the reactor wall,and heat conduction through the reactor wall for methanol synthesis in a bench scale reactor under periodic reversal of flow direction is presented.Adjustable parameters in this model are the effectiveness factors for each of the three reactions occurring in the synthesis and a factor for the bed to wall heat transfer coefficient correlation.Experimental data were used to evaluate these parameters and reasonable values of these parameters were obtained.The model was found to closely predict the reactor performance under a wide range of parameters were obtained.The model was found to closely predict the reactor preformance under a wide range of operating conditions,such as carbon oxide concentrations,volumetric flow rate,and cyclic period.
A reference worldwide model for antineutrinos from reactors
Baldoncini, Marica; Fiorentini, Giovanni; Mantovani, Fabio; Ricci, Barbara; Strati, Virginia; Xhixha, Gerti
2014-01-01
Antineutrinos produced at nuclear reactors constitute a severe source of background for the detection of geoneutrinos, which bring to the Earth's surface information about natural radioactivity in the whole planet. In this framework we provide a reference worldwide model for antineutrinos from reactors, in view of reactors operational records yearly published by the International Atomic Energy Agency (IAEA). We evaluate the expected signal from commercial reactors for ongoing (KamLAND and Borexino), planned (SNO+) and proposed (Juno, RENO-50, LENA and Hanohano) experimental sites. Uncertainties related to reactor antineutrino production, propagation and detection processes are estimated using a Monte Carlo based approach, which provides an overall site dependent uncertainty on the signal in the geoneutrino energy window on the order of 3%. We also implement the off-equilibrium correction to the reference reactor spectra associated with the long-lived isotopes and we estimate a 2.4% increase of the unoscillate...
Analytical model of plasma-chemical etching in planar reactor
Veselov, D. S.; Bakun, A. D.; Voronov, Yu A.; Kireev, V. Yu; Vasileva, O. V.
2016-09-01
The paper discusses an analytical model of plasma-chemical etching in planar diode- type reactor. Analytical expressions of etch rate and etch anisotropy were obtained. It is shown that etch anisotropy increases with increasing the ion current and ion energy. At the same time, etch selectivity of processed material decreases as compared with the mask. Etch rate decreases with the distance from the centre axis of the reactor. To decrease the loading effect, it is necessary to reduce the wafer temperature and pressure in the reactor, as well as increase the gas flow rate through the reactor.
Kinetic and hydrodynamic models of chemotactic aggregation
Chavanis, Pierre-Henri
2007-01-01
We derive general kinetic and hydrodynamic models of chemotactic aggregation that describe certain features of the morphogenesis of biological colonies (like bacteria, amoebae, endothelial cells or social insects). Starting from a stochastic model defined in terms of N coupled Langevin equations, we derive a nonlinear mean field Fokker-Planck equation governing the evolution of the distribution function of the system in phase space. By taking the successive moments of this kinetic equation and using a local thermodynamic equilibrium condition, we derive a set of hydrodynamic equations involving a damping term. In the limit of small frictions, we obtain a hyperbolic model describing the formation of network patterns (filaments) and in the limit of strong frictions we obtain a parabolic model which is a generalization of the standard Keller-Segel model describing the formation of clusters (clumps). Our approach connects and generalizes several models introduced in the chemotactic literature. We discuss the anal...
A kinetic model of zircon thermoluminescence
Turkin, A.A.; Es, H.J. van; Vainshtein, D.I.; Hartog, H.W. den
A kinetic model of zircon thermoluminescence (TL) has been constructed to simulate the processes and stages relevant to thermoluminescent dating such as: filling of electron and hole traps during the excitation stage both for natural and laboratory irradiation; the time dependence of fading after
Kinetic modeling of reactions in Foods
Boekel, van M.A.J.S.
2008-01-01
The level of quality that food maintains as it travels down the production-to-consumption path is largely determined by the chemical, biochemical, physical, and microbiological changes that take place during its processing and storage. Kinetic Modeling of Reactions in Foods demonstrates how to effec
Bogaerts, A.; Berthelot, A.; Heijkers, S.; Kolev, St.; Snoeckx, R.; Sun, S.; Trenchev, G.; Van Laer, K.; Wang, W.
2017-06-01
In recent years there has been growing interest in the use of plasma technology for CO2 conversion. To improve this application, a good insight into the underlying mechanisms is of great importance. This can be obtained from modeling the detailed plasma chemistry in order to understand the chemical reaction pathways leading to CO2 conversion (either in pure form or mixed with another gas). Moreover, in practice, several plasma reactor types are being investigated for CO2 conversion, so in addition it is essential to be able to model these reactor geometries so that their design can be improved, and the most energy efficient CO2 conversion can be achieved. Modeling the detailed plasma chemistry of CO2 conversion in complex reactors is, however, very time-consuming. This problem can be overcome by using a combination of two different types of model: 0D chemical reaction kinetics models are very suitable for describing the detailed plasma chemistry, while the characteristic features of different reactor geometries can be studied by 2D or 3D fluid models. In the first instance the latter can be developed in argon or helium with a simple chemistry to limit the calculation time; however, the ultimate aim is to implement the more complex CO2 chemistry in these models. In the present paper, examples will be given of both the 0D plasma chemistry models and the 2D and 3D fluid models for the most common plasma reactors used for CO2 conversion in order to emphasize the complementarity of both approaches. Furthermore, based on the modeling insights, the paper discusses the possibilities and limitations of plasma-based CO2 conversion in different types of plasma reactors, as well as what is needed to make further progress in this field.
Gaussian kinetic model for granular gases.
Dufty, James W; Baskaran, Aparna; Zogaib, Lorena
2004-05-01
A kinetic model for the Boltzmann equation is proposed and explored as a practical means to investigate the properties of a dilute granular gas. It is shown that all spatially homogeneous initial distributions approach a universal "homogeneous cooling solution" after a few collisions. The homogeneous cooling solution (HCS) is studied in some detail and the exact solution is compared with known results for the hard sphere Boltzmann equation. It is shown that all qualitative features of the HCS, including the nature of overpopulation at large velocities, are reproduced by the kinetic model. It is also shown that all the transport coefficients are in excellent agreement with those from the Boltzmann equation. Also, the model is specialized to one having a velocity independent collision frequency and the resulting HCS and transport coefficients are compared to known results for the Maxwell model. The potential of the model for the study of more complex spatially inhomogeneous states is discussed.
Lee, Mong-Chuan; Lin, Yen-Hui; Yu, Huang-Wei
2014-11-01
A mathematical model system was derived to describe the kinetics of ammonium nitrification in a fixed biofilm reactor using dewatered sludge-fly ash composite ceramic particle as a supporting medium. The model incorporates diffusive mass transport and Monod kinetics. The model was solved using a combination of the orthogonal collocation method and Gear's method. A batch test was conducted to observe the nitrification of ammonium-nitrogen ([Formula: see text]-N) and the growth of nitrifying biomass. The compositions of nitrifying bacterial community in the batch kinetic test were analyzed using PCR-DGGE method. The experimental results show that the most staining intensity abundance of bands occurred on day 2.75 with the highest biomass concentration of 46.5 mg/L. Chemostat kinetic tests were performed independently to evaluate the biokinetic parameters used in the model prediction. In the column test, the removal efficiency of [Formula: see text]-N was approximately 96 % while the concentration of suspended nitrifying biomass was approximately 16 mg VSS/L and model-predicted biofilm thickness reached up to 0.21 cm in the steady state. The profiles of denaturing gradient gel electrophoresis (DGGE) of different microbial communities demonstrated that indigenous nitrifying bacteria (Nitrospira and Nitrobacter) existed and were the dominant species in the fixed biofilm process.
Kinetics model development of cocoa bean fermentation
Kresnowati, M. T. A. P.; Gunawan, Agus Yodi; Muliyadini, Winny
2015-12-01
Although Indonesia is one of the biggest cocoa beans producers in the world, Indonesian cocoa beans are oftenly of low quality and thereby frequently priced low in the world market. In order to improve the quality, adequate post-harvest cocoa processing techniques are required. Fermentation is the vital stage in series of cocoa beans post harvest processing which could improve the quality of cocoa beans, in particular taste, aroma, and colours. During the fermentation process, combination of microbes grow producing metabolites that serve as the precursors for cocoa beans flavour. Microbial composition and thereby their activities will affect the fermentation performance and influence the properties of cocoa beans. The correlation could be reviewed using a kinetic model that includes unstructured microbial growth, substrate utilization and metabolic product formation. The developed kinetic model could be further used to design cocoa bean fermentation process to meet the expected quality. Further the development of kinetic model of cocoa bean fermentation also serve as a good case study of mixed culture solid state fermentation, that has rarely been studied. This paper presents the development of a kinetic model for solid-state cocoa beans fermentation using an empirical approach. Series of lab scale cocoa bean fermentations, either natural fermentations without starter addition or fermentations with mixed yeast and lactic acid bacteria starter addition, were used for model parameters estimation. The results showed that cocoa beans fermentation can be modelled mathematically and the best model included substrate utilization, microbial growth, metabolites production and its transport. Although the developed model still can not explain the dynamics in microbial population, this model can sufficiently explained the observed changes in sugar concentration as well as metabolic products in the cocoa bean pulp.
Computational model for Halorhodopsin photocurrent kinetics
Bravo, Jaime; Stefanescu, Roxana; Talathi, Sachin
2013-03-01
Optogenetics is a rapidly developing novel optical stimulation technique that employs light activated ion channels to excite (using channelrhodopsin (ChR)) or suppress (using halorhodopsin (HR)) impulse activity in neurons with high temporal and spatial resolution. This technique holds enormous potential to externally control activity states in neuronal networks. The channel kinetics of ChR and HR are well understood and amenable for mathematical modeling. Significant progress has been made in recent years to develop models for ChR channel kinetics. To date however, there is no model to mimic photocurrents produced by HR. Here, we report the first model developed for HR photocurrents based on a four-state model of the HR photocurrent kinetics. The model provides an excellent fit (root-mean-square error of 3.1862x10-4, to an empirical profile of experimentally measured HR photocurrents. In combination, mathematical models for ChR and HR photocurrents can provide effective means to design test light based control systems to regulate neural activity, which in turn may have implications for the development of novel light based stimulation paradigms for brain disease control. I would like to thank the University of Florida and the Physics Research Experience for Undergraduates (REU) program, funded through NSF DMR-1156737. This research was also supported through start-up funds provided to Dr. Sachin Talathi
Modeling inhomogeneous DNA replication kinetics.
Michel G Gauthier
Full Text Available In eukaryotic organisms, DNA replication is initiated at a series of chromosomal locations called origins, where replication forks are assembled proceeding bidirectionally to replicate the genome. The distribution and firing rate of these origins, in conjunction with the velocity at which forks progress, dictate the program of the replication process. Previous attempts at modeling DNA replication in eukaryotes have focused on cases where the firing rate and the velocity of replication forks are homogeneous, or uniform, across the genome. However, it is now known that there are large variations in origin activity along the genome and variations in fork velocities can also take place. Here, we generalize previous approaches to modeling replication, to allow for arbitrary spatial variation of initiation rates and fork velocities. We derive rate equations for left- and right-moving forks and for replication probability over time that can be solved numerically to obtain the mean-field replication program. This method accurately reproduces the results of DNA replication simulation. We also successfully adapted our approach to the inverse problem of fitting measurements of DNA replication performed on single DNA molecules. Since such measurements are performed on specified portion of the genome, the examined DNA molecules may be replicated by forks that originate either within the studied molecule or outside of it. This problem was solved by using an effective flux of incoming replication forks at the model boundaries to represent the origin activity outside the studied region. Using this approach, we show that reliable inferences can be made about the replication of specific portions of the genome even if the amount of data that can be obtained from single-molecule experiments is generally limited.
Analysis of transients in advanced heavy water reactor using lumped parameter models
Manmohan Pandey; Venkata Ramana Eaga; Sankar Sastry, P. [Department of Mechanical Engineering, Indian Institute of Technology Guwahati, Guwahati (India); Gupta, S.K.; Lele, H.G.; Chatterjee, B. [Reactor Safety Division, Bhabha Atomic Research Centre, Mumbai (India)
2005-07-01
Full text of publication follows: Analysis of transients occurring in nuclear power plants, arising from the complex interplay between core neutronics and thermal-hydraulics, is important for their operation and safety. Numerical simulations of such transients can be carried out extensively at very low computational cost by using lumped parameter mathematical models. The Advanced Heavy Water Reactor (AHWR), being developed in India, is a vertical pressure tube type reactor cooled by boiling light water under natural circulation, using thorium as fuel and heavy water as moderator. In the present work, nonlinear and linear lumped parameter dynamic models for AHWR have been developed and validated with a distributed parameter model. The nonlinear lumped model is based on point reactor kinetics equations and one-dimensional homogeneous equilibrium model of two-phase flow. The distributed model is built with RELAP5/MOD3.2 code. Various types of transients have been simulated numerically, using the lumped model as well as RELAP5. The results have been compared and parameters tuned to make the lumped model match the distributed model (RELAP5) in terms of steady state as well as dynamic behaviour. The linear model has been derived by linearizing the nonlinear model for small perturbations about the steady state. Numerical simulations of transients using the linear model have been compared with results obtained from the nonlinear model. Thus, the range of validity of the linear model has been determined. Stability characteristics of AHWR have been investigated using the lumped parameter models. (authors)
INTERVAL OBSERVER FOR A BIOLOGICAL REACTOR MODEL
T. A. Kharkovskaia
2014-05-01
Full Text Available The method of an interval observer design for nonlinear systems with parametric uncertainties is considered. The interval observer synthesis problem for systems with varying parameters consists in the following. If there is the uncertainty restraint for the state values of the system, limiting the initial conditions of the system and the set of admissible values for the vector of unknown parameters and inputs, the interval existence condition for the estimations of the system state variables, containing the actual state at a given time, needs to be held valid over the whole considered time segment as well. Conditions of the interval observers design for the considered class of systems are shown. They are: limitation of the input and state, the existence of a majorizing function defining the uncertainty vector for the system, Lipschitz continuity or finiteness of this function, the existence of an observer gain with the suitable Lyapunov matrix. The main condition for design of such a device is cooperativity of the interval estimation error dynamics. An individual observer gain matrix selection problem is considered. In order to ensure the property of cooperativity for interval estimation error dynamics, a static transformation of coordinates is proposed. The proposed algorithm is demonstrated by computer modeling of the biological reactor. Possible applications of these interval estimation systems are the spheres of robust control, where the presence of various types of uncertainties in the system dynamics is assumed, biotechnology and environmental systems and processes, mechatronics and robotics, etc.
Papangelakis, V. G.; Demopoulos, G. P.
1992-12-01
This article is the second in a three-article series devoted to the development of comprehensive three-phase steady-state reactor models. In this article in particular, model equations are developed for the case of a leaching reactor operating under pure gas-transfer control. That is, the transfer of a gaseous reactant at the g-1 interface is considered to be the controlling step of the process rather than the particle dissolution reaction itself. For the derivation of the appropriate model equations, the gas-transfer capacity of the reactor is coupled with the particle dissolution kinetics. Two model versions are developed. In model version 1, the dissolved gas is assumed to be distributed equally among all particles. On the basis of this assumption, a gastransfer control-shrinking core model (GTC-SCM) equation is formulated which, along with the segregated flow model, helps to calculate the conversion of the solid phase. The size distribution of the particles at the exit of the reactor is computed via a mass-particle size density (PSD) function derived with the use of the population balance model (PBM). In model version 2, the dissolved gas is assumed to be distributed among particles in proportion to their surface area. Using the PBM, equations are developed suitable for the calculation of the total specific surface area of the reacting solids and their conversion. Single as well as multiple parallel leaching reactions are considered in developing the two model versions.
Thermal stability of n-dodecane : experiments and kinetic modelling
Herbinet, Olivier; Battin-Leclerc, Frédérique; Fournet, René
2007-01-01
The thermal decomposition of n-dodecane, a component of some jet fuels, has been studied in a jet-stirred reactor at temperatures from 793 to 1093 K, for residence times between 1 and 5 s and at atmospheric pressure. Thermal decomposition of hydrocarbon fuel prior the entrance in the combustion chamber is an envisaged way to cool the wall of hypersonic vehicles. The products of the reaction are mainly hydrogen, methane, ethane, 1,3-butadiene and 1-alkenes from ethylene to 1-undecene. For higher temperatures and residence times acetylene, allene, propyne, cyclopentene, 1,3-cyclopentadiene and aromatic compounds from benzene to pyrene through naphthalene have also been observed. A previous detailed kinetic model of the thermal decomposition of n-dodecane generated using EXGAS software has been improved and completed by a sub-mechanism explaining the formation and the consumption of aromatic compounds.
Reduced Chemical Kinetic Model for Titan Entries
Romain Savajano
2011-01-01
Full Text Available A reduced chemical kinetic model for Titan's atmosphere has been developed. This new model with 18 species and 28 reactions includes the mainfeatures of a more complete scheme, respecting the radiative fluxes. It has been verified against three key elements: a sensitivity analysis, the equilibrium chemical composition using shock tube simulations in CHEMKIN, and the results of computational fluid dynamics (CFDs simulations.
Ignazio Renato Bellobono
2008-01-01
Full Text Available Photomineralization of methane in air (10.0–1000 ppm (mass/volume of C at 100% relative humidity (dioxygen as oxygen donor was systematically studied at 318±3 K in an annular laboratory-scale reactor by photocatalytic membranes immobilizing titanium dioxide as a function of substrate concentration, absorbed power per unit length of membrane, reactor geometry, and concentration of a proprietary vanadium alkoxide as photopromoter. Kinetics of both substrate disappearance, to yield intermediates, and total organic carbon (TOC disappearance, to yield carbon dioxide, were followed. At a fixed value of irradiance (0.30 W⋅cm-1, the mineralization experiments in gaseous phase were repeated as a function of flow rate (4–400 m3⋅h−1. Moreover, at a standard flow rate of 300 m3⋅h−1, the ratio between the overall reaction volume and the length of the membrane was varied, substantially by varying the volume of reservoir, from and to which circulation of gaseous stream took place. Photomineralization of methane in aqueous solutions was also studied, in the same annular reactor and in the same conditions, but in a concentration range of 0.8–2.0 ppm of C, and by using stoichiometric hydrogen peroxide as an oxygen donor. A kinetic model was employed, from which, by a set of differential equations, four final optimised parameters, k1 and K1, k2 and K2, were calculated, which is able to fit the whole kinetic profile adequately. The influence of irradiance on k1 and k2, as well as of flow rate on K1 and K2, is rationalized. The influence of reactor geometry on k values is discussed in view of standardization procedures of photocatalytic experiments. Modeling of quantum yields, as a function of substrate concentration and irradiance, as well as of concentration of photopromoter, was carried out very satisfactorily. Kinetics of hydroxyl radicals reacting between themselves, leading to hydrogen peroxide, other than with substrate or
Modeling of hydrogen production methods: Single particle model and kinetics assessment
Miller, R.S.; Bellan, J. [California Institute of Technology, Pasadena, CA (United States)
1996-10-01
The investigation carried out by the Jet Propulsion Laboratory (JPL) is devoted to the modeling of biomass pyrolysis reactors producing an oil vapor (tar) which is a precursor to hydrogen. This is an informal collaboration with NREL whereby JPL uses the experimentally-generated NREL data both as initial and boundary conditions for the calculations, and as a benchmark for model validation. The goal of this investigation is to find drivers of biomass fast-pyrolysis in the low temperature regime. The rationale is that experimental observations produce sparse discrete conditions for model validation, and that numerical simulations produced with a validated model are an economic way to find control parameters and an optimal operation regime, thereby circumventing costly changes in hardware and tests. During this first year of the investigation, a detailed mathematical model has been formulated for the temporal and spatial accurate modeling of solid-fluid reactions in biomass particles. These are porous particles for which volumetric reaction rate data is known a priori and both the porosity and the permeability of the particle are large enough to allow for continuous gas phase flow. The methodology has been applied to the pyrolysis of spherically symmetric biomass particles by considering previously published kinetics schemes for both cellulose and wood. The results show that models which neglect the thermal and species boundary layers exterior to the particle will generally over predict both the pyrolysis rates and experimentally obtainable tar yields. An evaluation of the simulation results through comparisons with experimental data indicates that while the cellulose kinetics is reasonably accurate, the wood pyrolysis kinetics is not accurate; particularly at high reactor temperatures. Current effort in collaboration with NREL is aimed at finding accurate wood kinetics.
Garcia-Sanchez, L; Loffredo, N; Mounier, S; Martin-Garin, A; Coppin, F
2014-12-01
This study (i) quantified the kinetics of selenate sorption and (ii) measured the influence of biotic processes in soil selenate stabilisation. Stirred flow-through reactor experiments were conducted on samples of a silty clay soil (pH = 8, Eh = 240-300 mV) from Bure (France) in both non-sterile and sterile conditions. Parameters of the proposed two-site sorption model (EK), adapted from van Genuchten and Wagenet (1989), were estimated by nonlinear regression. Fast selenate sorption on type-1 sites was moderate, with an equilibrium constant of 25.5 and 39.1 L/kg for non-sterile and sterile conditions. Rate-limited sorption on type-2 sites increased with time, and was predominant for longer periods of time in non-sterile conditions. At equilibrium, it would represent over 96% of the sorbed inventory, with mean sorption times of 17 h and 191 h for non-sterile and sterile conditions. Our results showed for Bure soil that (i) selenate sorption in flowing and mildly-oxidising conditions was strongly kinetically controlled, especially in non-sterile conditions, (ii) selenate desorption was much slower than sorption, which suggests its pseudo-irreversible stabilisation, and (iii) microbial activity increased the contribution of rate-limited sorption on type-2 sites, for which it increased sorption rate by a factor 7 but also facilitated its reversibility. This work stresses the limits of the Kd approach to represent selenate sorption in flowing conditions and supports an alternative formulation like the EK model, but also points out that biotic conditions are significant sources of variability for sorption parameters.
Compartmental modeling and tracer kinetics
Anderson, David H
1983-01-01
This monograph is concerned with mathematical aspects of compartmental an alysis. In particular, linear models are closely analyzed since they are fully justifiable as an investigative tool in tracer experiments. The objective of the monograph is to bring the reader up to date on some of the current mathematical prob lems of interest in compartmental analysis. This is accomplished by reviewing mathematical developments in the literature, especially over the last 10-15 years, and by presenting some new thoughts and directions for future mathematical research. These notes started as a series of lectures that I gave while visiting with the Division of Applied ~1athematics, Brown University, 1979, and have developed in to this collection of articles aimed at the reader with a beginning graduate level background in mathematics. The text can be used as a self-paced reading course. With this in mind, exercises have been appropriately placed throughout the notes. As an aid in reading the material, the e~d of a ...
Kinetic modelling of anaerobic hydrolysis of solid wastes, including disintegration processes
García-Gen, Santiago [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Sousbie, Philippe; Rangaraj, Ganesh [INRA, UR50, Laboratoire de Biotechnologie de l’Environnement, Avenue des Etangs, Narbonne F-11100 (France); Lema, Juan M. [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Rodríguez, Jorge, E-mail: jrodriguez@masdar.ac.ae [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Institute Centre for Water and Environment (iWater), Masdar Institute of Science and Technology, PO Box 54224 Abu Dhabi (United Arab Emirates); Steyer, Jean-Philippe; Torrijos, Michel [INRA, UR50, Laboratoire de Biotechnologie de l’Environnement, Avenue des Etangs, Narbonne F-11100 (France)
2015-01-15
Highlights: • Fractionation of solid wastes into readily and slowly biodegradable fractions. • Kinetic coefficients estimation from mono-digestion batch assays. • Validation of kinetic coefficients with a co-digestion continuous experiment. • Simulation of batch and continuous experiments with an ADM1-based model. - Abstract: A methodology to estimate disintegration and hydrolysis kinetic parameters of solid wastes and validate an ADM1-based anaerobic co-digestion model is presented. Kinetic parameters of the model were calibrated from batch reactor experiments treating individually fruit and vegetable wastes (among other residues) following a new protocol for batch tests. In addition, decoupled disintegration kinetics for readily and slowly biodegradable fractions of solid wastes was considered. Calibrated parameters from batch assays of individual substrates were used to validate the model for a semi-continuous co-digestion operation treating simultaneously 5 fruit and vegetable wastes. The semi-continuous experiment was carried out in a lab-scale CSTR reactor for 15 weeks at organic loading rate ranging between 2.0 and 4.7 g VS/L d. The model (built in Matlab/Simulink) fit to a large extent the experimental results in both batch and semi-continuous mode and served as a powerful tool to simulate the digestion or co-digestion of solid wastes.
Thermodynamic and kinetic modelling: creep resistant materials
Hald, John; Korcakova, L.; Danielsen, Hilmar Kjartansson
2008-01-01
particles and coarsening of MX, M23C6 and Laves phase particles. The modelling provided new insight into the long term stability of new steels. Modelling of the detrimental precipitation of Z phase Cr(V,Nb)N is described, which points to new approaches in alloy development for higher temperatures......The use of thermodynamic and kinetic modelling of microstructure evolution in materials exposed to high temperatures in power plants is demonstrated with two examples. Precipitate stability in martensitic 9–12%Cr steels is modelled including equilibrium phase stability, growth of Laves phase...
Memon, Abdul Rehman; Andresen, John; Habib, Muddasar; Jaffar, Muhammad
2014-04-01
The remediation kinetics of simulated sugar factory wastewater (SFW) using an algal-bacterial culture (ABC) of Chlorella vulgaris in association with Pseudomonas putida in a raceway reactor was found to be enhanced by 89% with the addition of 80ppm of copolymer Polyacrylate polyalcohol (PAPA). This was achieved by efficient suspension of the ABC throughout the water body maintaining optimum pH and dissolved oxygen that led to rapid COD removal and improved algal biomass production. The suspension of the ABC using the co-polymer PAPA maintained a DO of 8-10mgl(-1) compared to 2-3mgl(-1) when not suspended. As a result, the non-suspended ABC only achieved a 50% reduction in COD after 96h compared to a 89% COD removal using 80ppm PAPA suspension. In addition, the algae biomass increased from 0.4gl(-1)d(-1) for the non-suspended ABC to 1.1gl(-1)d(-1) when suspended using 80ppm PAPA.
Wang, Weicheng
2013-11-01
A chemical kinetic model has been developed for the transient stage of the continuous countercurrent hydrolysis of triglycerides to free fatty acids and glycerol. Departure functions and group contribution methods were applied to determine the equilibrium constants of the four reversible reactions in the kinetic model. Continuous countercurrent hydrolysis of canola oil in subcritical water was conducted experimentally in a lab-scale reactor over a range of temperatures and the concentrations of all neutral components were quantified. Several of the rate constants in the model were obtained by modeling this experimental data, with the remaining determined from calculated equilibrium constants. Some reactions not included in the present, or previous, hydrolysis modeling efforts were identified from glycerolysis kinetic studies and may explain the slight discrepancy between model and experiment. The rate constants determined in this paper indicate that diglycerides in the feedstock accelerate the transition from "emulsive hydrolysis" to "rapid hydrolysis". © 2013 Elsevier Ltd.
Kinetic modelling of nitrogen and organics removal in vertical and horizontal flow wetlands.
Saeed, Tanveer; Sun, Guangzhi
2011-05-01
This paper provides a comparative evaluation of the kinetic models that were developed to describe the biodegradation of nitrogen and organics removal in wetland systems. Reaction kinetics that were considered in the model development included first order kinetics, Monod and multiple Monod kinetics; these kinetics were combined with continuous-stirred tank reactor (CSTR) or plug flow pattern to produce equations to link inlet and outlet concentrations of each key pollutants across a single wetland. Using three statistical parameters, a critical evaluation of five potential models was made for vertical and horizontal flow wetlands. The results recommended the models that were developed based on Monod models, for predicting the removal of nitrogen and organics in a vertical and horizontal flow wetland system. No clear correlation was observed between influent BOD/COD values and kinetic coefficients of BOD(5) in VF and HF wetlands, illustrating that the removal of biodegradable organics was insensitive to the nature of organic matter. Higher effluent COD/TN values coincided with greater denitrification kinetic coefficients, signifying the dependency of denitrification on the availability of COD in VF wetland systems. In contrast, the trend was opposite in HF wetlands, indicating that availability of NO(3)-N was the main limiting step for nitrogen removal. Overall, the results suggested the possible application of the developed alternative predictive models, for understanding the complex biodegradation routes of nitrogen and organics removal in VF and HF wetland systems.
Marshall, A.C.
1997-10-01
Three relatively simple mathematical models have been developed to estimate minimum reactor and radiation shield masses for liquid-metal-cooled reactors (LMRs), in-core thermionic fuel element (TFE) reactors, and out-of-core thermionic reactors (OTRs). The approach was based on much of the methodology developed for the Reactor/Shield Mass (RSMASS) model. Like the original RSMASS models, the new RSMASS-derivative (RSMASS-D) models use a combination of simple equations derived from reactor physics and other fundamental considerations, along with tabulations of data from more detailed neutron and gamma transport theory computations. All three models vary basic design parameters within a range specified by the user to achieve a parameter choice that yields a minimum mass for the power level and operational time of interest. The impact of critical mass, fuel damage, and thermal limitations are accounted for to determine the required fuel mass. The effect of thermionic limitations are also taken into account for the thermionic reactor models. All major reactor component masses are estimated, as well as instrumentation and control (I&C), boom, and safety system masses. A new shield model was developed and incorporated into all three reactor concept models. The new shield model is more accurate and simpler to use than the approach used in the original RSMASS model. The estimated reactor and shield masses agree with the mass predictions from separate detailed calculations within 15 percent for all three models.
APPLICATION OF MODEL PREDICTIVE CONTROL TO BATCH POLYMERIZATION REACTOR
N.M. Ghasem
2006-06-01
Full Text Available The absence of a stable operational state in polymerization reactors that operates in batches is factor that determine the need of a special control system. In this study, advanced control methodology is implemented for controlling the operation of a batch polymerization reactor for polystyrene production utilizingmodel predictive control. By utilizing a model of the polymerization process, the necessary operational conditions were determined for producing the polymer within the desired characteristics. The maincontrol objective is to bring the reactor temperature to its target temperature as rapidly as possible with minimal temperature overshoot. Control performance for the proposed method is encouraging. It has been observed that temperature overshoot can be minimized by the proposed method with the use of both reactor and jacket energy balance for reactor temperature control.
CHEN Da-sheng; ZHANG Hai-tao; YING Wei-yong; FANG Ding-ye
2011-01-01
Mathematical simulation was performed on tube-shell reactor for dimethyl ether (DME) synthesis from coal-based syngas. The model was established based on kinetics of dimethyl-ether synthesis from syngas over a bifunctional catalyst,which is mixed by methanol synthesis catalyst and dehydration catalyst as 1:1 mass ratio. Methanol synthesis from CO and CO2 and methanol dehydration were selected as three-independent reactions, CO, CO2, and DME as key components to establish the one-dimensional mathematical model of the reactor. The gas concentration and temperature profiles inside the reactor tubes were obtained. The operating conditions affecting DME synthesis were also discussed based on the model. The simulations indicate that higher pressure and lower temperature at the inlet and rich hydrogen in the reactant are favorable in direct DME synthesis in fixed-bed process, and the temperature of boiling water affect the reactor performance seriously.
Satpathy, Preseela; Biernacki, Piotr; Uhlenhut, Frank; Cypionka, Heribert; Steinigeweg, Sven
2016-12-05
The Anaerobic Digestion Model No. 1 (ADM1) was extended to include lactate, a crucial metabolic product during sugar fermentation. This study tests the validity of the modified ADM1 model in improving the predictions of a standard biogas reactor. This reactor was prepared in the laboratory with simple organic substrates with an intention to represent an 'average biogas plant'. Kinetic parameters were determined from a lactic acid enriched steady-state reactor. The parameters were adjusted further in order to acquire satisfying simulation results systematically with the batch experiments and then against the standard biogas reactor. Arresting methanogenesis revealed that lactate degradation occurred majorly via acetate followed by propionate, and a non-negligible proportion of butyrate too was found, which were further updated in the model. The modified ADM1 provided a successful correlation with the experimental results for the batch and continuous experiments. We justified that inclusion of lactate in the model resulted in optimized simulation for both biogas and methane content in the standard biogas reactor.
Acharya, Bhavik K; Pathak, Hilor; Mohana, Sarayu; Shouche, Yogesh; Singh, Vasdev; Madamwar, Datta
2011-08-01
Anaerobic digestion, microbial community structure and kinetics were studied in a biphasic continuously fed, upflow anaerobic fixed film reactor treating high strength distillery wastewater. Treatment efficiency of the bioreactor was investigated at different hydraulic retention times (HRT) and organic loading rates (OLR 5-20 kg COD m⁻³ d⁻¹). Applying the modified Stover-Kincannon model to the reactor, the maximum removal rate constant (U(max)) and saturation value constant (K(B)) were found to be 2 kg m⁻³ d⁻¹ and 1.69 kg m⁻³ d⁻¹ respectively. Bacterial community structures of acidogenic and methanogenic reactors were assessed using culture-independent analyses. Sequencing of 16S rRNA genes exhibited a total of 123 distinct operational taxonomic units (OTUs) comprising 49 from acidogenic reactor and 74 (28 of eubacteria and 46 of archaea) from methanogenic reactor. The findings reveal the role of Lactobacillus sp. (Firmicutes) as dominant acid producing organisms in acidogenic reactor and Methanoculleus sp. (Euryarchaeotes) as foremost methanogens in methanogenic reactor.
Wolfrum, Christian; Josten, Andre; Götz, Peter
2014-01-01
A computational fluid dynamics (CFD) model for the analysis of oligonucleotide synthesis in packed bed reactors was developed and used to optimize the scale up of the process. The model includes reaction kinetics data obtained under well defined conditions comparable to the situation in the packed bed. The model was validated in terms of flow conditions and reaction kinetics by comparison with experimental data. Experimental validation and the following model parameter studies by simulation were performed on the basis of a column with 0.3 g oligonucleotide capacity. The scale-up studies based on CFD modelling were calculated on a 440 g scale (oligonucleotide capacity).
Calcium phosphate precipitation modeling in a pellet reactor
Montastruc, Ludovic; Azzaro-Pantel, Catherine; Cabassud, Michel; Biscans, Béatrice
2002-01-01
The calcium phosphate precipitation in a pellet reactor can be evaluated by two main parameters: the phosphate conversion ratio and the phosphate removal efficiency. The conversion ratio depends mainly on the pH. The pellet reactor efficiency depends not only on pH but also on the hydrodynamical conditions. An efficiency model based on a thermochemical precipitation approach and an orthokinetic aggregation model is presented. In this paper, the results show that optimal conditions for pellet ...
Perez M, C
2004-07-01
The development of a software is presented that simulates the punctual kinetics of a nuclear reactor of investigation model TRIGA Mark III, generating the answers of the reactor low different algorithms of control of power. The user requires a graphic interface that allows him easily interacting with the simulator. To achieve the proposed objective, first the system was modeled in open loop, not using a mathematical model of the consistent reactor in a system of linear ordinary differential equations. For their solution in real time the numeric method of Runge-Kutta-Fehlberg was used. As second phase, it was modeled to the system in closed loop, using for it an algorithm of control of the power based on fuzzy logic. This software has as purpose to help the investigator in the control area who will be able to prove different algorithms for the control of the power of the reactor. This is achieved using the code source in language C, C++, Visual Basic, with which a file is generated. DLL and it is inserted in the simulator. Then they will be able to visualize the results as if their controller had installed in the reactor, analyzing the behavior of all his variables that will be stored in files, for his later study. The easiness of proving these control algorithms in the reactor without necessity to make it physically has important consequences as the saving in the expense of fuel, the not generation of radioactive waste and the most important thing, one doesn't run any risk. The simulator can be used how many times it is necessary until the total purification of the algorithm. This program is the base for following investigation processes, enlarging the capacities and options of the same one. The program fulfills the time of execution satisfactorily, assisting to the necessity of visualizing the behavior in real time of the reactor, and it responds from an effective way to the petitions of changes of power on the part of the user. (Author)
Numerical simulation of non-steady state neutron kinetics of the TRIGA Mark II reactor Vienna
Riede, J., E-mail: jriede@ati.ac.at; Boeck, H., E-mail: boeck@ati.ac.at
2013-12-15
Highlights: • Power changes after reactivity changes have been measured with high time resolution. • Time dependent power changes after reactivity changes have been calculated numerically including feedback mechanisms. • The model has been verified by comparing numerical results to experimental data. • The verified model has been used to predict time dependent power changes after several reactivity changes. - Abstract: This paper presents an algorithm for numerical simulations of non-steady states of the TRIGA Mark II reactor in Vienna, Austria. The primary focus of this work has been the development of an algorithm which provides time series of integral neutron flux after reactivity changes introduced by perturbations without the usage of thermal-hydraulic/neutronic numerical code systems for the TRIGA reactor in Vienna, Austria. The algorithm presented takes into account both external reactivity changes as well as internal reactivity changes caused by feedback mechanisms like effects caused by temperature changes of the fuel and poisoning effects. The resulting time series have been compared to experimental results.
Mathematical model and computer code for the analysis of advanced fast reactor dynamics
Schukin, N.V. (Moscow Engineering Physics Inst. (Russian Federation)); Korsun, A.S. (Moscow Engineering Physics Inst. (Russian Federation)); Vitruk, S.G. (Moscow Engineering Physics Inst. (Russian Federation)); Zimin, V.G. (Moscow Engineering Physics Inst. (Russian Federation)); Romanin, S.D. (Moscow Engineering Physics Inst. (Russian Federation))
1993-04-01
Efficient algorithms for mathematical modeling of 3-D neutron kinetics and thermal hydraulics are described. The model and appropriate computer code make it possible to analyze a variety of transient events ranging from normal operational states to catastrophic accident excursions. To verify the code, a number of calculations of different kind of transients was carried out. The results of the calculations show that the model and the computer code could be used for conceptual design of advanced liquid metal reactors. The detailed description of calculations of TOP WS accident is presented. (orig./DG)
A kinetic model for chemical neurotransmission
Ramirez-Santiago, Guillermo; Martinez-Valencia, Alejandro; Fernandez de Miguel, Francisco
Recent experimental observations in presynaptic terminals at the neuromuscular junction indicate that there are stereotyped patterns of cooperativeness in the fusion of adjacent vesicles. That is, a vesicle in hemifusion process appears on the side of a fused vesicle and which is followed by another vesicle in a priming state while the next one is in a docking state. In this talk we present a kinetic model for this morphological pattern in which each vesicle state previous to the exocytosis is represented by a kinetic state. This chain states kinetic model can be analyzed by means of a Master equation whose solution is simulated with the stochastic Gillespie algorithm. With this approach we have reproduced the responses to the basal release in the absence of stimulation evoked by the electrical activity and the phenomena of facilitation and depression of neuromuscular synapses. This model offers new perspectives to understand the underlying phenomena in chemical neurotransmission based on molecular interactions that result in the cooperativity between vesicles during neurotransmitter release. DGAPA Grants IN118410 and IN200914 and Conacyt Grant 130031.
Kinetic modeling and sensitivity analysis of plasma-assisted combustion
Togai, Kuninori
Plasma-assisted combustion (PAC) is a promising combustion enhancement technique that shows great potential for applications to a number of different practical combustion systems. In this dissertation, the chemical kinetics associated with PAC are investigated numerically with a newly developed model that describes the chemical processes induced by plasma. To support the model development, experiments were performed using a plasma flow reactor in which the fuel oxidation proceeds with the aid of plasma discharges below and above the self-ignition thermal limit of the reactive mixtures. The mixtures used were heavily diluted with Ar in order to study the reactions with temperature-controlled environments by suppressing the temperature changes due to chemical reactions. The temperature of the reactor was varied from 420 K to 1250 K and the pressure was fixed at 1 atm. Simulations were performed for the conditions corresponding to the experiments and the results are compared against each other. Important reaction paths were identified through path flux and sensitivity analyses. Reaction systems studied in this work are oxidation of hydrogen, ethylene, and methane, as well as the kinetics of NOx in plasma. In the fuel oxidation studies, reaction schemes that control the fuel oxidation are analyzed and discussed. With all the fuels studied, the oxidation reactions were extended to lower temperatures with plasma discharges compared to the cases without plasma. The analyses showed that radicals produced by dissociation of the reactants in plasma plays an important role of initiating the reaction sequence. At low temperatures where the system exhibits a chain-terminating nature, reactions of HO2 were found to play important roles on overall fuel oxidation. The effectiveness of HO2 as a chain terminator was weakened in the ethylene oxidation system, because the reactions of C 2H4 + O that have low activation energies deflects the flux of O atoms away from HO2. For the
López, Iván; Borzacconi, Liliana
2010-10-01
A model based on the work of Angelidaki et al. (1993) was applied to simulate the anaerobic biodegradation of ruminal contents. In this study, two fractions of solids with different biodegradation rates were considered. A first-order kinetic was used for the easily biodegradable fraction and a kinetic expression that is function of the extracellular enzyme concentration was used for the slowly biodegradable fraction. Batch experiments were performed to obtain an accumulated methane curve that was then used to obtain the model parameters. For this determination, a methodology derived from the "multiple-shooting" method was successfully used. Monte Carlo simulations allowed a confidence range to be obtained for each parameter. Simulations of a continuous reactor were performed using the optimal set of model parameters. The final steady-states were determined as functions of the operational conditions (solids load and residence time). The simulations showed that methane flow peaked at a flow rate of 0.5-0.8 Nm(3)/d/m(reactor)(3) at a residence time of 10-20 days. Simulations allow the adequate selection of operating conditions of a continuous reactor.
A dynamic model of a passively cooled small modular reactor for controller design purposes
Arda, Samet E., E-mail: s.e.arda@asu.edu; Holbert, Keith E., E-mail: holbert@asu.edu
2015-08-15
Highlights: • A mathematical dynamic model is developed for a passively cooled small modular reactor. • Reactor response associated single-phase natural circulation is analyzed. • A moving boundary model for a helical-coil steam generator is analyzed. • Dynamic responses of the overall model to representative perturbations are evaluated. • This compact model can be utilized for control system design. - Abstract: An analytical dynamic model for a passively cooled small modular reactor (SMR) is developed using a state-variable lumped parameter approach. Reactor power is represented by the generation time formulation of the point kinetics equations with a single combined neutron precursor group. The heat transfer process in the core is described via an overall heat transfer coefficient by defining two coolant lumps paired to a single fuel lump. In addition, a thermal–hydraulics model for single-phase natural circulation is incorporated. For the helical-coil steam generator, a moving-boundary model including subcooled, two-phase, and superheated regions is utilized. Finally, the hot leg riser and downcomer regions are expressed by first-order lags. The performance of the overall system described by ordinary differential equations (ODEs) is evaluated by the Simulink dynamic environment and directly using a MATLAB ODE solver recommended for stiff systems. Simulation results based on NuScale SMR design data show that the initial steady-state values for 100% power are within range of the design data and the model can predict the system dynamics due to typical perturbations, e.g., control rod movement and change in feedwater mass flow rate and temperature. The model developed in this work can be utilized as a foundation for designing and testing a suitable control algorithm for reactor thermal power.
Modelling and control design for SHARON/Anammox reactor sequence
Valverde Perez, Borja; Mauricio Iglesias, Miguel; Sin, Gürkan
2012-01-01
With the perspective of investigating a suitable control design for autotrophic nitrogen removal, this work presents a complete model of the SHARON/Anammox reactor sequence. The dynamics of the reactor were explored pointing out the different scales of the rates in the system: slow microbial...... metabolism against fast chemical reaction and mass transfer. Likewise, the analysis of the dynamics contributed to establish qualitatively the requirements for control of the reactors, both for regulation and for optimal operation. Work in progress on quantitatively analysing different control structure...
Modeling of a three-phase reactor for bitumen-derived gas oil hydrotreating
R. Chacón
2012-03-01
Full Text Available A three-phase reactor model for describing the hydrotreating reactions of bitumen-derived gas oil was developed. The model incorporates the mass-transfer resistance at the gas-liquid and liquid-solid interfaces and a kinetic rate expression based on a Langmuir-Hinshelwood-type model. We derived three correlations for determining the solubility of hydrogen (H2, hydrogen sulfide (H2S and ammonia (NH3 in hydrocarbon mixtures and the calculation of the catalyst effectiveness factor was included. Experimental data taken from the literature were used to determine the kinetic parameters (stoichiometric coefficients, reaction orders, reaction rate and adsorption constants for hydrodesulfuration (HDS and hydrodenitrogenation (HDN and to validate the model under various operating conditions. Finally, we studied the effect of operating conditions such as pressure, temperature, LHSV, H2/feed ratio and the inhibiting effect of H2S on HDS and NH3 on HDN.
MATHEMATICAL MODELING OF ORANGE SEED DRYING KINETICS
Daniele Penteado Rosa
2015-06-01
Full Text Available Drying of orange seeds representing waste products from juice processing was studied in the temperatures of 40, 50, 60 and 70 °C and drying velocities of 0.6, 1.0 and 1.4 m/s. Experimental drying kinetics of orange seeds were obtained using a convective air forced dryer. Three thin-layer models: Page model, Lewis model, and the Henderson-Pabis model and the diffusive model were used to predict the drying curves. The Henderson-Pabis and the diffusive models show the best fitting performance and statistical evaluations. Moreover, the temperature dependence on the effective diffusivity followed an Arrhenius relationship, and the activation energies ranging from 16.174 to 16.842 kJ/mol
Klasson, K.T. (Oak Ridge National Lab., TN (United States)); Gupta, A.; Clausen, E.C.; Gaddy, J.L. (Univ. of Arkansas, Fayetteville, AR (United States))
The photosynthetic bacterium Rhodospirillum rubrum has been evaluated for its ability to produce hydrogen from carbon monoxide and water in a continuous stirred tank reactor according to the water-gas shift reaction. An assessment of mass-transfer parameters and reaction kinetics was made for this sparingly soluble substrate system. Experiments were conducted in a nonsteady-state fashion with continuous liquid and gas flow, which allowed for separation of the mass-transfer and kinetic-limited regions. Based on the data obtained, mass-transfer coefficients for the system were determined, and a mathematical expression for the reaction kinetics was formulated. The results showed that the hydrogen production was inhibited by elevated levels of dissolved carbon monoxide in the liquid. 8 refs., 4 figs., 1 tab.
Effect of wall growth on the kinetic modeling of nitrite oxidation in a CSTR.
Dokianakis, Spiros N; Kornaros, Michael; Lyberatos, Gerasimos
2006-03-05
A simple kinetic model was developed for describing nitrite oxidation by autotrophic aerobic nitrifiers in a continuous stirred tank reactor (CSTR), in which mixed (suspended and attached) growth conditions prevail. The CSTR system was operated under conditions of constant nitrite feed concentration and varying volumetric flow rates. Experimental data from steady-state conditions in the CSTR system and from batch experiments were used for the determination of the model's kinetic parameters. Model predictions were verified against experimental data obtained under transient operating conditions, when volumetric flow rate and nitrite feed concentration disturbances were imposed on the CSTR. The presented kinetic modeling procedure is quite simple and general and therefore can also be applied to other mixed growth biological systems.
Identification of Chemical Reactor Plant’s Mathematical Model
Pyakillya Boris
2015-01-01
Full Text Available This work presents a solution of the identification problem of chemical reactor plant’s mathematical model. The main goal is to obtain a mathematical description of a chemical reactor plant from experimental data, which based on plant’s time response measurements. This data consists sequence of measurements for water jacket temperature and information about control input signal, which is used to govern plant’s behavior.
Alca Ruiz, F.
1982-07-01
In this report one distribution of neutron counts obtained by a detector placed in a reactor is studied in order to be used in the determination of reactor kinetic parameters such as {beta}/{lambda} and reactivities. The parameters accuracy from this new method is compared with the Feynman and Mogilner method, based too in Reactor Neutron Noise Analysis. These three methods have been applied to JEN-2 reactor and the better accuracy and faster collection of experimental data give some interest to the new method which only requires a good footing code. (Author) 68 refs.
Modelling dimercaptosuccinic acid (DMSA) plasma kinetics in humans
van Eijkeren, Jan C H; Olie, J Daniël N; Bradberry, Sally M; Vale, J Allister; de Vries, Irma; Meulenbelt, Jan; Hunault, Claudine C
2016-01-01
CONTEXT: No kinetic models presently exist which simulate the effect of chelation therapy on lead blood concentrations in lead poisoning. OBJECTIVE: Our aim was to develop a kinetic model that describes the kinetics of dimercaptosuccinic acid (DMSA; succimer), a commonly used chelating agent, that c
Rahman, N K; Kamaruddin, A H; Uzir, M H
2011-08-01
The influence of water activity and water content was investigated with farnesyl laurate synthesis catalyzed by Lipozyme RM IM. Lipozyme RM IM activity depended strongly on initial water activity value. The best results were achieved for a reaction medium with an initial water activity of 0.11 since it gives the best conversion value of 96.80%. The rate constants obtained in the kinetics study using Ping-Pong-Bi-Bi and Ordered-Bi-Bi mechanisms with dead-end complex inhibition of lauric acid were compared. The corresponding parameters were found to obey the Ordered-Bi-Bi mechanism with dead-end complex inhibition of lauric acid. Kinetic parameters were calculated based on this model as follows: V (max) = 5.80 mmol l(-1) min(-1) g enzyme(-1), K (m,A) = 0.70 mmol l(-1) g enzyme(-1), K (m,B) = 115.48 mmol l(-1) g enzyme(-1), K (i) = 11.25 mmol l(-1) g enzyme(-1). The optimum conditions for the esterification of farnesol with lauric acid in a continuous packed bed reactor were found as the following: 18.18 cm packed bed height and 0.9 ml/min substrate flow rate. The optimum molar conversion of lauric acid to farnesyl laurate was 98.07 ± 0.82%. The effect of mass transfer in the packed bed reactor has also been studied using two models for cases of reaction limited and mass transfer limited. A very good agreement between the mass transfer limited model and the experimental data obtained indicating that the esterification in a packed bed reactor was mass transfer limited.
A kinetic model of plasma turbulence
Servidio, S.; Valentini, F.; Perrone, D.; Greco, A.; Califano, F.; Matthaeus, W. H.; Veltri, P.
2015-01-01
A Hybrid Vlasov-Maxwell (HVM) model is presented and recent results about the link between kinetic effects and turbulence are reviewed. Using five-dimensional (2D in space and 3D in the velocity space) simulations of plasma turbulence, it is found that kinetic effects (or non-fluid effects) manifest through the deformation of the proton velocity distribution function (DF), with patterns of non-Maxwellian features being concentrated near regions of strong magnetic gradients. The direction of the proper temperature anisotropy, calculated in the main reference frame of the distribution itself, has a finite probability of being along or across the ambient magnetic field, in general agreement with the classical definition of anisotropy T ⊥/T ∥ (where subscripts refer to the magnetic field direction). Adopting the latter conventional definition, by varying the global plasma beta (β) and fluctuation level, simulations explore distinct regions of the space given by T ⊥/T ∥ and β∥, recovering solar wind observations. Moreover, as in the solar wind, HVM simulations suggest that proton anisotropy is not only associated with magnetic intermittent events, but also with gradient-type structures in the flow and in the density. The role of alpha particles is reviewed using multi-ion kinetic simulations, revealing a similarity between proton and helium non-Maxwellian effects. The techniques presented here are applied to 1D spacecraft-like analysis, establishing a link between non-fluid phenomena and solar wind magnetic discontinuities. Finally, the dimensionality of turbulence is investigated, for the first time, via 6D HVM simulations (3D in both spaces). These preliminary results provide support for several previously reported studies based on 2.5D simulations, confirming several basic conclusions. This connection between kinetic features and turbulence open a new path on the study of processes such as heating, particle acceleration, and temperature
System Thermal Model for the S-Prime Thermionic Reactor
Arx, Alan V. Von
1994-07-01
A model has been developed which numerically simulates heat transfer and flow characteristics of the thermal-hydraulic loop of the S-PRIME thermionic reactor. The components for which detailed models have been included are: the thermionic fuel elements (TFEs), heat pipe panels, flow loop and pumps. The reactor start-up operation was then modeled from zero to full power. It includes modelling of the melting of the heat pipe working fluid as well as correlations for the performance of the thermionic cells. The results show that there is stable operation during this period.
Basic Model of a Control Assembly Drop in Nuclear Reactors
Radek BULÍN
2013-06-01
Full Text Available This paper is focused on the modelling and dynamic analysis of a nonlinear system representing a control assembly of the VVER 440/V213 nuclear reactor. A simple rigid body model intended for basic dynamic analyses is introduced. It contains the influences of the pressurized water and mainly the eects of possible control assembly contacts with guiding tubes inside the reactor. Another approach based on a complex multibody model is further described and the suitability of both modelling approaches is discussed.
Kim, Song Hyun; Woo, Myeong Hyun; Shin, Chang Ho [Hanyang University, Seoul (Korea, Republic of); Pyeon, Cheol Ho [Kyoto University, Osaka (Japan)
2015-10-15
In this study, a new balance equation to overcome the problems generated by the previous methods is proposed using source-based balance equation. And then, a simple problem is analyzed with the proposed method. In this study, a source-based balance equation with the time dependent fission kernel was derived to simplify the kinetics equation. To analyze the partial variations of reactor characteristics, two representative methods were introduced in previous studies; (1) quasi-statics method and (2) multipoint technique. The main idea of quasistatics method is to use a low-order approximation for large integration times. To realize the quasi-statics method, first, time dependent flux is separated into the shape and amplitude functions, and shape function is calculated. It is noted that the method has a good accuracy; however, it can be expensive as a calculation cost aspect because the shape function should be fully recalculated to obtain accurate results. To improve the calculation efficiency, multipoint method was proposed. The multipoint method is based on the classic kinetics equation with using Green's function to analyze the flight probability from region r' to r. Those previous methods have been used to analyze the reactor kinetics analysis; however, the previous methods can have some limitations. First, three group variables (r{sub g}, E{sub g}, t{sub g}) should be considered to solve the time dependent balance equation. This leads a big limitation to apply large system problem with good accuracy. Second, the energy group neutrons should be used to analyze reactor kinetics problems. In time dependent problem, neutron energy distribution can be changed at different time. It can affect the change of the group cross section; therefore, it can lead the accuracy problem. Third, the neutrons in a space-time region continually affect the other space-time regions; however, it is not properly considered in the previous method. Using birth history of the
Mathematical Modelling of Thermal Degradation Kinetics of Ascorbic ...
However, adequate study has not been conducted to exploit the potential of this ... of ascorbic acid in yeabesha gomen fitted first-order reaction kinetic model ... Activation energy for ascorbic degeneration kinetics of yeabesha gomen was ...
Thermodynamic and kinetic modeling of transcriptional pausing.
Tadigotla, Vasisht R; O Maoiléidigh, Dáibhid; Sengupta, Anirvan M; Epshtein, Vitaly; Ebright, Richard H; Nudler, Evgeny; Ruckenstein, Andrei E
2006-03-21
We present a statistical mechanics approach for the prediction of backtracked pauses in bacterial transcription elongation derived from structural models of the transcription elongation complex (EC). Our algorithm is based on the thermodynamic stability of the EC along the DNA template calculated from the sequence-dependent free energy of DNA-DNA, DNA-RNA, and RNA-RNA base pairing associated with (i) the translocational and size fluctuations of the transcription bubble; (ii) changes in the associated DNA-RNA hybrid; and (iii) changes in the cotranscriptional RNA secondary structure upstream of the RNA exit channel. The calculations involve no adjustable parameters except for a cutoff used to discriminate paused from nonpaused complexes. When applied to 100 experimental pauses in transcription elongation by Escherichia coli RNA polymerase on 10 DNA templates, the approach produces statistically significant results. We also present a kinetic model for the rate of recovery of backtracked paused complexes. A crucial ingredient of our model is the incorporation of kinetic barriers to backtracking resulting from steric clashes of EC with the cotranscriptionally generated RNA secondary structure, an aspect not included explicitly in previous attempts at modeling the transcription elongation process.
Saravanan, Pichiah; Pakshirajan, K; Saha, Prabirkumar
2008-01-01
Biodegradation of phenol by a mixed microbial culture, isolated from a sewage treatment plant, was investigated in batch shake flasks. A minimum concentration of 100 and a maximum of 800 mg 1(-1) of phenol in the media were adapted in the degradation study. The phenol degradation rate varied largely and was less than 10 mg l(-1)h(-1) at both extremes of the initial concentrations in the media. The degradation rate was maximum 15.7 mg l(-1)h(-1) at 400 mg l(-1) phenol. The culture followed substrate inhibition kinetics and the specific growth rate were fitted to Haldane and Han-Levenspiel models. Between the two models the Han-Levenspiel was found to be a better fit with a root mean square error of 0.0211. The biokinetics constants estimated using these models showed good potential of the mixed microbial culture in phenol degradation.
Parametric study of the Incompletely Stirred Reactor modeling
Mobini, K. [Department of Mechanical Engineering, Shahid Rajaee University, Lavizan, Tehran (Iran); Bilger, R.W. [School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney, Sydney (Australia)
2009-09-15
The Incompletely Stirred Reactor (ISR) is a generalization of the widely-used Perfectly Stirred Reactor (PSR) model and allows for incomplete mixing within the reactor. Its formulation is based on the Conditional Moment Closure (CMC) method. This model is applicable to nonpremixed combustion with strong recirculation such as in a gas turbine combustor primary zone. The model uses the simplifying assumptions that the conditionally-averaged reactive-scalar concentrations are independent of position in the reactor: this results in ordinary differential equations in mixture fraction space. The simplicity of the model permits the use of very complex chemical mechanisms. The effects of the detailed chemistry can be found while still including the effects of micromixing. A parametric study is performed here on an ISR for combustion of methane at overall stoichiometric conditions to investigate the sensitivity of the model to different parameters. The focus here is on emissions of nitric oxide and carbon monoxide. It is shown that the most important parameters in the ISR model are reactor residence time, the chemical mechanism and the core-averaged Probability Density Function (PDF). Using several different shapes for the core-averaged PDF, it is shown that use of a bimodal PDF with a low minimum at stoichiometric mixture fraction and a large variance leads to lower nitric oxide formation. The 'rich-plus-lean' mixing or staged combustion strategy for combustion is thus supported. (author)
Biological conversion of biomass to methane, the effect of reactor design on kinetics
Geisser, H R; Pfeffer, J T
1977-12-01
An experimental program was conducted to evaluate the effect of reactor type on methane production. This study showed that if a balanced population of organisms can be maintained in the initial stage, multi-stage fermentation is more efficient than a complex mix system. However, when the system is stressed, failure in the multi-stage system is more rapid. If the objective is to maximize the conversion of solids to methane, a staged system will produce more methane per unit volume of reactor. If the objective is to maximize the methane production per unit volume of reactor, a single stage complete-mix reactor operating near the critical retention time is required.
COMPUTATIONAL AND EXPERIMENTAL MODELING OF SLURRY BUBBLE COLUMN REACTORS
Paul C.K. Lam; Isaac K. Gamwo; Dimitri Gidaspow
2002-05-01
The objective of this study was to develop a predictive experimentally verified computational fluid dynamics (CFD) model for gas-liquid-solid flow. A three dimensional transient computer code for the coupled Navier-Stokes equations for each phase was developed and is appended in this report. The principal input into the model is the viscosity of the particulate phase which was determined from a measurement of the random kinetic energy of the 800 micron glass beads and a Brookfield viscometer. The details are presented in the attached paper titled ''CFD Simulation of Flow and Turbulence in a Slurry Bubble Column''. This phase of the work is in press in a referred journal (AIChE Journal, 2002) and was presented at the Fourth International Conference on Multiphase Flow (ICMF 2001) in New Orleans, May 27-June 1, 2001 (Paper No. 909). The computed time averaged particle velocities and concentrations agree with Particle Image Velocimetry (PIV) measurements of velocities and concentrations, obtained using a combination of gamma-ray and X-ray densitometers, in a slurry bubble column, operated in the bubbly-coalesced fluidization regime with continuous flow of water. Both the experiment and the simulation show a down-flow of particles in the center of the column and up-flow near the walls and nearly uniform particle concentration. Normal and shear Reynolds stresses were constructed from the computed instantaneous particle velocities. The PIV measurement and the simulation produced instantaneous particle velocities. The PIV measurement and the simulation produced similar nearly flat horizontal profiles of turbulent kinetic energy of particles. To better understand turbulence we studied fluidization in a liquid-solid bed. This work was also presented at the Fourth International Conference on Multiphase Flow (ICMF 2001, Paper No. 910). To understand turbulence in risers, measurements were done in the IIT riser with 530 micron glass beads using a PIV
Krasikov, E.; Nikolaenko, V.
2017-01-01
Fast neutron intensity influence on reactor materials radiation damage is a critically important question in the problem of the correct use of the accelerated irradiation tests data for substantiation of the materials workability in real irradiation conditions that is low neutron intensity. Investigations of the fast neutron intensity (flux) influence on radiation damage and experimental data scattering reveal the existence of non-monotonous sections in kinetics of the reactor pressure vessels (RPV) steel damage. Discovery of the oscillations as indicator of the self-organization processes presence give reasons for new ways searching on reactor pressure vessel (RPV) steel radiation stability increasing and attempt of the self-restoring metal elaboration. Revealing of the wavelike process in the form of non monotonous parts of the kinetics of radiation embrittlement testifies that periodic transformation of the structure take place. This fact actualizes the problem of more precise definition of the RPV materials radiation embrittlement mechanisms and gives reasons for search of the ways to manage the radiation stability (nanostructuring and so on to stimulate the radiation defects annihilation), development of the means for creating of more stableness self recovering smart materials.
Paratte, J.M. [Laboratory for Reactor Physics and Systems Behaviour (LRS), Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Frueh, R. [Ecole Polytechnique Federale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland); Kasemeyer, U. [Laboratory for Reactor Physics and Systems Behaviour (LRS), Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Kalugin, M.A. [Kurchatov Institute, 123182 Moscow (Russian Federation); Timm, W. [Framatome-ANP, D-91050 Erlangen (Germany); Chawla, R. [Laboratory for Reactor Physics and Systems Behaviour (LRS), Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Ecole Polytechnique Federale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)
2006-05-15
Measurements in the CROCUS reactor at EPFL, Lausanne, are reported for the critical water level and the inverse reactor period for several different sets of delayed supercritical conditions. The experimental configurations were also calculated by four different calculation methods. For each of the supercritical configurations, the absolute reactivity value has been determined in two different ways, viz.: (i) through direct comparison of the multiplication factor obtained employing a given calculation method with the corresponding value for the critical case (calculated reactivity: {rho} {sub calc}); (ii) by application of the inhour equation using the kinetic parameters obtained for the critical configuration and the measured inverse reactor period (measured reactivity: {rho} {sub meas}). The calculated multiplication factors for the reference critical configuration, as well as {rho} {sub calc} for the supercritical cases, are found to be in good agreement. However, the values of {rho} {sub meas} produced by two of the applied calculation methods differ appreciably from the corresponding {rho} {sub calc} values, clearly indicating deficiencies in the kinetic parameters obtained from these methods.
Detailed kinetic modeling study of n-pentanol oxidation
Heufer, Karl Alexander
2012-10-18
To help overcome the world\\'s dependence upon fossil fuels, suitable biofuels are promising alternatives that can be used in the transportation sector. Recent research on internal combustion engines shows that short alcoholic fuels (e.g., ethanol or n-butanol) have reduced pollutant emissions and increased knock resistance compared to fossil fuels. Although higher molecular weight alcohols (e.g., n-pentanol and n-hexanol) exhibit higher reactivity that lowers their knock resistance, they are suitable for diesel engines or advanced engine concepts, such as homogeneous charge compression ignition (HCCI), where higher reactivity at lower temperatures is necessary for engine operation. The present study presents a detailed kinetic model for n-pentanol based on modeling rules previously presented for n-butanol. This approach was initially validated using quantum chemistry calculations to verify the most stable n-pentanol conformation and to obtain C-H and C-C bond dissociation energies. The proposed model has been validated against ignition delay time data, speciation data from a jet-stirred reactor, and laminar flame velocity measurements. Overall, the model shows good agreement with the experiments and permits a detailed discussion of the differences between alcohols and alkanes. © 2012 American Chemical Society.
Thermodynamically consistent model calibration in chemical kinetics
Goutsias John
2011-05-01
Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new
Trubetskaya, Anna; Jensen, Anker Degn
obtained in the wire mesh and drop tube reactors. Thus, the modelincluding these two parameters provides an acceptable fit of char yield to the experimental data. The present results showedthat the proposed kinetic model for the fast biomass pyrolysis is relatively simple and predicts reasonably accurately...... relies on the concept applied in fast pyrolysis of cellulose throughthe formation of an intermediate liquid (so called metaplast) which reacts further to char and gas. The kinetics of the fastpyrolysis was described by the Broido-Shafizadeh scheme.The influence of particle size and shape was included...... meshand drop tube reactors with respect to the stronger catalytic effect of potassium on the char yield at low and intermediateheating rates compared to pyrolysis at high heating rates. The heating rate and potassium content affected significantly thechar yield as evi denced from the experimental data...
Spriggs, G.D. [Los Alamos National Lab., NM (United States); Busch, R.D. [New Mexico Univ., Albuquerque, NM (United States). Dept. of Chemical and Nuclear Engineering
1994-08-01
Prompt critical in a bare reactor is defined as the point at which the reactivity {rho} of the reactor is equal to the effective delayed neutron fraction {beta}. In a reflected reactor, however, it is shown that prompt critical will occur at a reactivity of {rho} = {beta}(1-f) where f is the fraction of core neutrons that return to the core region after having leaked into the reflector. Furthermore, it is also shown that the mean prompt-neutron lifetime model that has been traditionally used to characterize the dynamic response of reflected reactors may not always provide an adequate representation of the system for reactivities greater than 1$. And finally, the coupled, point-kinetic equations proposed by Avery and further developed by Cohn for simple reflected systems are recast into a more usable form that can be readily used to perform superprompt critical transient analyses.
Kinetic modeling of ethane pyrolysis at high conversion.
Xu, Chen; Al Shoaibi, Ahmed Sultan; Wang, Chenguang; Carstensen, Hans-Heinrich; Dean, Anthony M
2011-09-29
The primary objective of this study is to develop an improved first-principle-based mechanism that describes the molecular weight growth kinetics observed during ethane pyrolysis. A proper characterization of the kinetics of ethane pyrolysis is a prerequisite for any analysis of hydrocarbon pyrolysis and oxidation. Flow reactor experiments were performed with ~50/50 ethane/nitrogen mixtures with temperatures ranging from 550 to 850 °C at an absolute pressure of ~0.8 atm and a residence time of ~5 s. These conditions result in ethane conversions ranging from virtually no reaction to ~90%. Comparisons of predictions using our original mechanism to these data yielded very satisfactory results in terms of the temperature dependence of ethane conversion and prediction of the major products ethylene and hydrogen. However, there were discrepancies in some of the minor species concentrations that are involved in the molecular weight growth kinetics. We performed a series of CBS-QB3 analyses for the C(3)H(7), C(4)H(7), and C(4)H(9) potential energy surfaces to better characterize the radical addition reactions that lead to molecular weight growth. We also extended a published C(6)H(9) PES to include addition of vinyl to butadiene. The results were then used to calculate pressure-dependent rate constants for the multiple reaction pathways of these addition reactions. Inclusion of the unadjusted rate constants resulting from these analyses in the mechanism significantly improved the description of several of the species involved in molecular weight growth kinetics. We compare the predictions of this improved model to those obtained with a consensus model recently published as well as to ethane steam cracking data. We find that a particularly important reaction is that of vinyl addition to butadiene. Another important observation is that several radical addition reactions are partially equilibrated. Not only does this mean that reliable thermodynamic parameters are essential
Modeling in applied sciences a kinetic theory approach
Pulvirenti, Mario
2000-01-01
Modeling complex biological, chemical, and physical systems, in the context of spatially heterogeneous mediums, is a challenging task for scientists and engineers using traditional methods of analysis Modeling in Applied Sciences is a comprehensive survey of modeling large systems using kinetic equations, and in particular the Boltzmann equation and its generalizations An interdisciplinary group of leading authorities carefully develop the foundations of kinetic models and discuss the connections and interactions between model theories, qualitative and computational analysis and real-world applications This book provides a thoroughly accessible and lucid overview of the different aspects, models, computations, and methodology for the kinetic-theory modeling process Topics and Features * Integrated modeling perspective utilized in all chapters * Fluid dynamics of reacting gases * Self-contained introduction to kinetic models * Becker–Doring equations * Nonlinear kinetic models with chemical reactions * Kinet...
Time variability of α from realistic models of Oklo reactors
Gould, C. R.; Sharapov, E. I.; Lamoreaux, S. K.
2006-08-01
We reanalyze Oklo Sm149 data using realistic models of the natural nuclear reactors. Disagreements among recent Oklo determinations of the time evolution of α, the electromagnetic fine structure constant, are shown to be due to different reactor models, which led to different neutron spectra used in the calculations. We use known Oklo reactor epithermal spectral indices as criteria for selecting realistic reactor models. Two Oklo reactors, RZ2 and RZ10, were modeled with MCNP. The resulting neutron spectra were used to calculate the change in the Sm149 effective neutron capture cross section as a function of a possible shift in the energy of the 97.3-meV resonance. We independently deduce ancient Sm149 effective cross sections and use these values to set limits on the time variation of α. Our study resolves a contradictory situation with previous Oklo α results. Our suggested 2σ bound on a possible time variation of α over 2 billion years is stringent: -0.11≤Δα/α≤0.24, in units of 10-7, but model dependent in that it assumes only α has varied over time.
An experimental and kinetic modeling study of combustion of isomers of butanol
Grana, Roberto; Frassoldati, Alessio; Faravelli, Tiziano; Ranzi, Eliseo [Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, Milano (Italy); Niemann, Ulrich; Seiser, Reinhard; Cattolica, Robert; Seshadri, Kalyanasundaram [Department of Mechanical and Aerospace Engineering, University of California at San Diego, La Jolla, CA 92093-0411 (United States)
2010-11-15
, water vapor, carbon monoxide, hydrogen, formaldehyde, acetaldehyde, and a number of C{sub 1}-C{sub 4} hydrocarbon compounds. The predictions of the kinetic model of flame structures of the two isomers were satisfactory. Validation of the kinetic model was also performed by comparing predictions with experimental data reported in the literature. These data were obtained in batch reactors, flow reactors, jet-stirred reactors, and shock tubes. In these configurations, combustion is not influenced by molecular transport. The agreement between the kinetic model and experimental data was satisfactory. (author)
Ghaniyari-Benis, Saeid; Martín, Antonio; Borja Padilla, Rafael; M. A. Martín; Hedayat, N.
2012-01-01
A modelling of the anaerobic digestion process of molasses was conducted in a 70-L multistage anaerobic biofilm reactor or hybrid anaerobic baffled reactor with six compartments at an operating temperature of 26 Â°C. Five hydraulic retention times (6, 16, 24, 72 and 120 h) were studied at a constant influent COD concentration of 10,000 mg/L. Two different kinetic models (one was based on a dispersion model with first-order kinetics for substrate consumption and the other based on a modificati...
Tonkovich, A.L.Y. [Pacific Northwest Lab., Richland, WA (United States); Carr, R.W. [Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemical Engineering and Materials Sciences
1994-09-01
The oxidative coupling reaction of methane (OCM) is a potential industrial reaction for the efficient production of ethylene. Replacement of current technologies requires significant product yield improvements. An experimental novel reactor design, the modified simulated countercurrent moving-bed chromatographic reactor (SCMCR), has reported improved ethane and ethylene product yields over other reported values. An understanding of the reactor operation is aided by concurrent mathematical modeling. The model mimics the exact experimental reactor configuration. Four sections are used; each section contains a reaction column and two separation columns connected in series. The feed is switched from section to section at discrete intervals. Reaction occurs in the first column and is followed by product and reactant separation in the ensuing section columns. Langmuir adsorption isotherms are used. The model does not incorporate the realistic and complex kinetics rising, from the OCM, rather a simplified reaction term is used to qualitatively gain insight into the operation of the modified SCMCR. A unimolecular reaction network is used in the model. The rate constants are set to permit a small fractional conversion, 5% per pass, at the concentrations during the first cycle. Similarly to the experimental reactor, the model adds a make-up feed (defined as percentage of the original feed, where excess methane is fed during the first cycle of the experimental reactor) to augment lost reactants.
Leyva-Díaz, J C; Poyatos, J M
2015-01-01
A hybrid moving bed biofilm reactor-membrane bioreactor (hybrid MBBR-MBR) system was studied as an alternative solution to conventional activated sludge processes and membrane bioreactors. This paper shows the results obtained from three laboratory-scale wastewater treatment plants working in parallel in the start-up and steady states. The first wastewater treatment plant was a MBR, the second one was a hybrid MBBR-MBR system containing carriers both in anoxic and aerobic zones of the bioreactor (hybrid MBBR-MBRa), and the last one was a hybrid MBBR-MBR system which contained carriers only in the aerobic zone (hybrid MBBR-MBRb). The reactors operated with a hydraulic retention time of 30.40 h. A kinetic study for characterizing heterotrophic biomass was carried out and organic matter and nutrients removals were evaluated. The heterotrophic biomass of the hybrid MBBR-MBRb showed the best kinetic performance in the steady state, with yield coefficient for heterotrophic biomass=0.30246 mg volatile suspended solids per mg chemical oxygen demand, maximum specific growth rate for heterotrophic biomass=0.00308 h(-1) and half-saturation coefficient for organic matter=3.54908 mg O2 L(-1). The removal of organic matter was supported by the kinetic study of heterotrophic biomass.
A Kinetic Model for GaAs Growth by Hydride Vapor Phase Epitaxy
Schulte, Kevin L.; Simon, John; Jain, Nikhil; Young, David L.; Ptak, Aaron J.
2016-11-21
Precise control of the growth of III-V materials by hydride vapor phase epitaxy (HVPE) is complicated by the fact that the growth rate depends on the concentrations of nearly all inputs to the reactor and also the reaction temperature. This behavior is in contrast to metalorganic vapor phase epitaxy (MOVPE), which in common practice operates in a mass transport limited regime where growth rate and alloy composition are controlled almost exclusively by flow of the Group III precursor. In HVPE, the growth rate and alloy compositions are very sensitive to temperature and reactant concentrations, which are strong functions of the reactor geometry. HVPE growth, particularly the growth of large area materials and devices, will benefit from the development of a growth model that can eventually be coupled with a computational fluid dynamics (CFD) model of a specific reactor geometry. In this work, we develop a growth rate law using a Langmuir-Hinshelwood (L-H) analysis, fitting unknown parameters to growth rate data from the literature that captures the relevant kinetic and thermodynamic phenomena of the HVPE process. We compare the L-H rate law to growth rate data from our custom HVPE reactor, and develop quantitative insight into reactor performance, demonstrating the utility of the growth model.
On Kinetics Modeling of Vibrational Energy Transfer
Gilmore, John O.; Sharma, Surendra P.; Cavolowsky, John A. (Technical Monitor)
1996-01-01
Two models of vibrational energy exchange are compared at equilibrium to the elementary vibrational exchange reaction for a binary mixture. The first model, non-linear in the species vibrational energies, was derived by Schwartz, Slawsky, and Herzfeld (SSH) by considering the detailed kinetics of vibrational energy levels. This model recovers the result demanded at equilibrium by the elementary reaction. The second model is more recent, and is gaining use in certain areas of computational fluid dynamics. This model, linear in the species vibrational energies, is shown not to recover the required equilibrium result. Further, this more recent model is inconsistent with its suggested rate constants in that those rate constants were inferred from measurements by using the SSH model to reduce the data. The non-linear versus linear nature of these two models can lead to significant differences in vibrational energy coupling. Use of the contemporary model may lead to significant misconceptions, especially when integrated in computer codes considering multiple energy coupling mechanisms.
Modified Mathematical Model For Neutralization System In Stirred Tank Reactor
Ahmmed Saadi Ibrehem
2011-05-01
Full Text Available A modified model for the neutralization process of Stirred Tank Reactors (CSTR reactor is presented in this study. The model accounts for the effect of strong acid [HCL] flowrate and strong base [NaOH] flowrate with the ionic concentrations of [Cl-] and [Na+] on the Ph of the system. In this work, the effect of important reactor parameters such as ionic concentrations and acid and base flowrates on the dynamic behavior of the CSTR is investigated and the behavior of mathematical model is compared with the reported models for the McAvoy model and Jutila model. Moreover, the results of the model are compared with the experimental data in terms of pH dynamic study. A good agreement is observed between our model prediction and the actual plant data. © 2011 BCREC UNDIP. All rights reserved(Received: 1st March 2011, Revised: 28th March 2011; Accepted: 7th April 2011[How to Cite: A.S. Ibrehem. (2011. Modified Mathematical Model For Neutralization System In Stirred Tank Reactor. Bulletin of Chemical Reaction Engineering & Catalysis, 6(1: 47-52. doi:10.9767/bcrec.6.1.825.47-52][How to Link / DOI: http://dx.doi.org/10.9767/bcrec.6.1.825.47-52 || or local: http://ejournal.undip.ac.id/index.php/bcrec/article/view/825 ] | View in
Sadegh Papari; Mohammad Kazemeini; Moslem Fattahi
2013-01-01
In the present study,we developed a multi-component one-dimensional mathematical model for simulation and optimisation of a commercial catalytic slurry reactor for the direct synthesis of dimethyl ether (DME) from syngas and CO2,operating in a chum-turbulent regime.DME productivity and CO conversion were optimised by tuning operating conditions,such as superficial gas velocity,catalyst concentration,catalyst mass over molar gas flow rate (W/F),syngas composition,pressure and temperature.Reactor modelling was accomplished utilising mass balance,global kinetic models and heterogeneous hydrodynamics.In the heterogeneous flow regime,gas was distributed into two bubble phases:small and large.Simulation results were validated using data obtained from a pilot plant.The developed model is also applicable for the design of large-scale slurry reactors.
Modeling the homogenization kinetics of as-cast U-10wt% Mo alloys
Xu, Zhijie; Joshi, Vineet; Hu, Shenyang; Paxton, Dean; Lavender, Curt; Burkes, Douglas
2016-04-01
Low-enriched U-22at% Mo (U-10Mo) alloy has been considered as an alternative material to replace the highly enriched fuels in research reactors. For the U-10Mo to work effectively and replace the existing fuel material, a thorough understanding of the microstructure development from as-cast to the final formed structure is required. The as-cast microstructure typically resembles an inhomogeneous microstructure with regions containing molybdenum-rich and -lean regions, which may affect the processing and possibly the in-reactor performance. This as-cast structure must be homogenized by thermal treatment to produce a uniform Mo distribution. The development of a modeling capability will improve the understanding of the effect of initial microstructures on the Mo homogenization kinetics. In the current work, we investigated the effect of as-cast microstructure on the homogenization kinetics. The kinetics of the homogenization was modeled based on a rigorous algorithm that relates the line scan data of Mo concentration to the gray scale in energy dispersive spectroscopy images, which was used to generate a reconstructed Mo concentration map. The map was then used as realistic microstructure input for physics-based homogenization models, where the entire homogenization kinetics can be simulated and validated against the available experiment data at different homogenization times and temperatures.
Monte Carlo Modeling Electronuclear Processes in Cascade Subcritical Reactor
Bznuni, S A; Zhamkochyan, V M; Polyanskii, A A; Sosnin, A N; Khudaverdian, A G
2000-01-01
Accelerator driven subcritical cascade reactor composed of the main thermal neutron reactor constructed analogous to the core of the VVER-1000 reactor and a booster-reactor, which is constructed similar to the core of the BN-350 fast breeder reactor, is taken as a model example. It is shown by means of Monte Carlo calculations that such system is a safe energy source (k_{eff}=0.94-0.98) and it is capable of transmuting produced radioactive wastes (neutron flux density in the thermal zone is PHI^{max} (r,z)=10^{14} n/(cm^{-2} s^{-1}), neutron flux in the fast zone is respectively equal PHI^{max} (r,z)=2.25 cdot 10^{15} n/(cm^{-2} s^{-1}) if the beam current of the proton accelerator is k_{eff}=0.98 and I=5.3 mA). Suggested configuration of the "cascade" reactor system essentially reduces the requirements on the proton accelerator current.
Thermohydraulic and nuclear modeling of natural fission reactors
Viggato, Jason Charles
Experimental verification of proposed nuclear waste storage schemes in geologic repositories is not possible, however, a natural analog exists in the form of ancient natural reactors that existed in uranium-rich ores. Two billion years ago, the enrichment of natural uranium was high enough to allow a sustained chain reaction in the presence of water as a moderator. Several natural reactors occurred in Gabon, Africa and were discovered in the early 1970's. These reactors operated at low power levels for hundreds of thousands of years. Heated water generated from the reactors also leached uranium from the surrounding rock strata and deposited it in the reactor cores. This increased the concentration of uranium in the core over time and served to "refuel" the reactor. This has strong implications in the design of modern geologic repositories for spent nuclear fuel. The possibility of accidental fission events in man-made repositories exists and the geologic evidence from Oklo suggests how those events may progress and enhance local concentrations of uranium. Based on a review of the literature, a comprehensive code was developed to model the thermohydraulic behavior and criticality conditions that may have existed in the Oklo reactor core. A two-dimensional numerical model that incorporates modeling of fluid flow, temperatures, and nuclear fission and subsequent heat generation was developed for the Oklo natural reactors. The operating temperatures ranged from about 456 K to about 721 K. Critical reactions were observed for a wide range of concentrations and porosity values (9 to 30 percent UO2 and 10 to 20 percent porosity). Periodic operation occurred in the computer model prediction with UO2 concentrations of 30 percent in the core and 5 percent in the surrounding material. For saturated conditions and 30 percent porosity, the model predicted temperature transients with a period of about 5 hours. Kuroda predicted 3 to 4 hour durations for temperature transients
MODELLING OF KINETICS OF FLUORINE ADSORPTION ONTO MODIFIED DIATOMITE
VEACESLAV ZELENTSOV
2017-03-01
Full Text Available The paper presents kinetics modelling of adsorption of fluorine onto modified diatomite, its fundamental characteristics and mathematical derivations. Three models of defluoridation kinetics were used to fit the experimental results on adsorption fluorine onto diatomite: the pseudo-first order model Lagergren, the pseudo-second order model G. McKay and H.S. Ho and intraparticle diffusion model of W.J. Weber and J.C. Morris. Kinetics studies revealed that the adsorption of fluorine followed second-order rate model, complimented by intraparticle diffusion kinetics. The adsorption mechanism of fluorine involved three stages – external surface adsorption, intraparticle diffusion and the stage of equilibrium.
大庆常渣催化裂解反应动力学模型%Establishment of Kinetic Model for Catalytic Pyrolysis of Daqing Atmospheric Residue
刘熠斌; 陈小博; 赵辉; 杨朝合
2009-01-01
An 8-lump kinetic model was proposed to predict the yields of propylene, ethylene and gasoline in the catalytic pyrolysis process of Daqing atmospheric residue. The model contains 21 kinetic parameters and one for catalyst deactivation. A series of experiments were carried out in a riser reactor over catalyst named LTB-2. The ki-netic parameters were estimated by using sub-model method, and apparent activation energies were calculated ac-cording to the Arrhenius equation. The predicted yields coincided well with the experimental values. It shows that the kinetic parameters estimated by using the sub-model method were reliable.
Holographic kinetic k-essence model
Cruz, Norman [Departamento de Fisica, Facultad de Ciencia, Universidad de Santiago de Chile, Casilla 307, Santiago (Chile)], E-mail: ncruz@lauca.usach.cl; Gonzalez-Diaz, Pedro F.; Rozas-Fernandez, Alberto [Colina de los Chopos, Instituto de Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 121, 28006 Madrid (Spain)], E-mail: a.rozas@cfmac.csic.es; Sanchez, Guillermo [Departamento de Matematica y Ciencia de la Computacion, Facultad de Ciencia, Universidad de Santiago de Chile, Casilla 307, Santiago (Chile)], E-mail: gsanchez@usach.cl
2009-08-31
We consider a connection between the holographic dark energy density and the kinetic k-essence energy density in a flat FRW universe. With the choice c{>=}1, the holographic dark energy can be described by a kinetic k-essence scalar field in a certain way. In this Letter we show this kinetic k-essential description of the holographic dark energy with c{>=}1 and reconstruct the kinetic k-essence function F(X)
Casanave, D.
1996-01-26
The aim of this study was to set up and model a catalytic fixed-bed membrane reactor for the isobutane dehydrogenation. The catalyst, developed at Catalysis Research Institute (IRC), was a silicalite-supported Pt-based catalyst. Their catalytic performances (activity, selectivity, stability) where found better adapted to the membrane reactor, when compared with commercial Pt or Cr based catalysts. The kinetic study of the reaction has been performed in a differential reactor and led to the determination of a kinetic law, suitable when the catalyst is used near thermodynamic equilibrium. The mass transfer mechanisms were determined in meso-porous and microporous membranes through both permeability and gas mixtures (iC{sub 4}/H{sub 2}/N{sub 2}) separation measurements. For the meso-porous {gamma}-alumina, the mass transfer is ensured by a Knudsen diffusion mechanism which can compete with surface diffusion for condensable gas like isobutane. The resulting permselectivity H{sub 2}/iC4 of this membrane is low ({approx} 4). For the microporous zeolite membrane, molecular sieving occurs due to steric hindrance, leading to higher permselectivity {approx}14. Catalyst/membrane associations were compared in terms of isobutane dehydrogenation performances, for both types of membranes (meso-porous and microporous) and for two different reactor configurations (co-current and counter-current sweep gas flow). The best experimental results were obtained with the zeolite membrane, when sweeping the outer compartment in a co-current flow. The equilibrium displacement observed with the {gamma}-alumina membrane was lower and mainly due to a dilution effect of the reaction mixture by the sweep gas. A mathematical model was developed, which correctly describes all the experimental results obtained with the zeolite membrane, when the co-current mode is used. (Abstract Truncated)
Wübker, S M; Laurenzis, A; Werner, U; Friedrich, C
1997-08-20
The kinetics of degradation of toluene from a model waste gas and of biomass formation were examined in a bioscrubber operated under different nutrient limitations with a mixed culture. The applicability of the kinetics of continuous cultivation of the mixed culture was examined for a special trickle-bed reactor with a periodically moved filter bed. The efficiency of toluene elimination of the bioscrubber was 50 to 57% and depended on the toluene mass transfer as evident from a constant productivity of 0.026 g dry cell weight/L . h over the dilution rate. Under potassium limitation the biomass productivity was reduced by 60% to 0.011 g dry cell weight/L . h at a dilution rate of 0.013/h. Conversely, at low dilution rates the specific toluene degradation rates increased. Excess biomass in a trickle-bed reactor causes reduction of interfacial area and mass transfer, and increase in pressure drop. To avoid these disadvantages, the trickle-bed was moved periodically and biomass was removed with outflowing medium. The concentration of steady state biomass fixed on polyamide beads decreased hyperbolically with the dilution rate. Also, the efficiency of toluene degradation decreased from 72 to 56% with increasing dilution rate while the productivity increased. Potassium limitation generally caused a reduction in biomass, productivity, and yield while the specific degradation increased with dilution rate. This allowed the application of the principles of the chemostat to the trickle-bed reactor described here, for toluene degradation from waste gases. (c) 1997 John Wiley & Sons, Inc. Biotechnol Bioeng 55: 686-692, 1997.
Mathematical modelling of methane steam reforming in a membrane reactor: an isothermal model
Assaf, E.M. [Sao Paulo Univ., Sao Carlos, SP (Brazil). Dept. de Fisico-Quimica; Jesus, C.D.F.; Assaf, J.M. [Sao Carlos Univ., SP (Brazil). Dept. de Engenharia Quimica
1998-06-01
A mathematical modelling of one-dimensional, stationary and isothermic membrane reactor for methane steam reforming was developed to compare the maximum yield for methane conversion in this reactor with that in a conventional fixed-bed reactor. Fick`s first law was used to describe the mechanism of hydrogen permeation. The variables studied include: reaction temperature, hydrogen feed flow rate and membrane thickness. The results show that the membrane reactor presents a higher methane conversion yield than the conventional fixed-bed reactor. (author) 16 refs., 5 figs., 1 tab.; e-mail: eassaf at iqsc.sc.usp.br; mansur at power.ufscar.br
MATHEMATICAL MODELLING OF METHANE STEAM REFORMING IN A MEMBRANE REACTOR: AN ISOTHERMIC MODEL
E.M. ASSAF
1998-06-01
Full Text Available A mathematical modelling of one-dimensional, stationary and isothermic membrane reactor for methane steam reforming was developed to compare the maximum yield for methane conversion in this reactor with that in a conventional fixed-bed reactor. Fick's first law was used to describe the mechanism of hydrogen permeation. The variables studied include: reaction temperature, hydrogen feed flow rate and membrane thickness. The results show that the membrane reactor presents a higher methane conversion yield than the conventional fixed-bed reactor.
Kroeger, P.G.; Kennett, R.J.; Colman, J.; Ginsberg, T. (Brookhaven National Lab., Upton, NY (United States))
1991-10-01
This report documents the THATCH code, which can be used to model general thermal and flow networks of solids and coolant channels in two-dimensional r-z geometries. The main application of THATCH is to model reactor thermo-hydraulic transients in High-Temperature Gas-Cooled Reactors (HTGRs). The available modules simulate pressurized or depressurized core heatup transients, heat transfer to general exterior sinks or to specific passive Reactor Cavity Cooling Systems, which can be air or water-cooled. Graphite oxidation during air or water ingress can be modelled, including the effects of added combustion products to the gas flow and the additional chemical energy release. A point kinetics model is available for analyzing reactivity excursions; for instance due to water ingress, and also for hypothetical no-scram scenarios. For most HTGR transients, which generally range over hours, a user-selected nodalization of the core in r-z geometry is used. However, a separate model of heat transfer in the symmetry element of each fuel element is also available for very rapid transients. This model can be applied coupled to the traditional coarser r-z nodalization. This report described the mathematical models used in the code and the method of solution. It describes the code and its various sub-elements. Details of the input data and file usage, with file formats, is given for the code, as well as for several preprocessing and postprocessing options. The THATCH model of the currently applicable 350 MW{sub th} reactor is described. Input data for four sample cases are given with output available in fiche form. Installation requirements and code limitations, as well as the most common error indications are listed. 31 refs., 23 figs., 32 tabs.
Population balance modeling of antibodies aggregation kinetics.
Arosio, Paolo; Rima, Simonetta; Lattuada, Marco; Morbidelli, Massimo
2012-06-21
The aggregates morphology and the aggregation kinetics of a model monoclonal antibody under acidic conditions have been investigated. Growth occurs via irreversible cluster-cluster coagulation forming compact, fractal aggregates with fractal dimension of 2.6. We measured the time evolution of the average radius of gyration, , and the average hydrodynamic radius, , by in situ light scattering, and simulated the aggregation kinetics by a modified Smoluchowski's population balance equations. The analysis indicates that aggregation does not occur under diffusive control, and allows quantification of effective intermolecular interactions, expressed in terms of the Fuchs stability ratio (W). In particular, by introducing a dimensionless time weighed on W, the time evolutions of measured under various operating conditions (temperature, pH, type and concentration of salt) collapse on a single master curve. The analysis applies also to data reported in the literature when growth by cluster-cluster coagulation dominates, showing a certain level of generality in the antibodies aggregation behavior. The quantification of the stability ratio gives important physical insights into the process, including the Arrhenius dependence of the aggregation rate constant and the relationship between monomer-monomer and cluster-cluster interactions. Particularly, it is found that the reactivity of non-native monomers is larger than that of non-native aggregates, likely due to the reduction of the number of available hydrophobic patches during aggregation.
BISON and MARMOT Development for Modeling Fast Reactor Fuel Performance
Gamble, Kyle Allan Lawrence [Idaho National Lab. (INL), Idaho Falls, ID (United States); Williamson, Richard L. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Schwen, Daniel [Idaho National Lab. (INL), Idaho Falls, ID (United States); Zhang, Yongfeng [Idaho National Lab. (INL), Idaho Falls, ID (United States); Novascone, Stephen Rhead [Idaho National Lab. (INL), Idaho Falls, ID (United States); Medvedev, Pavel G. [Idaho National Lab. (INL), Idaho Falls, ID (United States)
2015-09-01
BISON and MARMOT are two codes under development at the Idaho National Laboratory for engineering scale and lower length scale fuel performance modeling. It is desired to add capabilities for fast reactor applications to these codes. The fast reactor fuel types under consideration are metal (U-Pu-Zr) and oxide (MOX). The cladding types of interest include 316SS, D9, and HT9. The purpose of this report is to outline the proposed plans for code development and provide an overview of the models added to the BISON and MARMOT codes for fast reactor fuel behavior. A brief overview of preliminary discussions on the formation of a bilateral agreement between the Idaho National Laboratory and the National Nuclear Laboratory in the United Kingdom is presented.
Euler-Euler granular flow model of liquid fuels combustion in a fluidized reactor
Nemoda Stevan
2015-01-01
Full Text Available The paper deals with the numerical simulation of liquid fuel combustion in a fluidized reactor using a two-fluid Eulerian-Eulerian fluidized bed modeling incorporating the kinetic theory of granular flow (KTGF to gas and solid phase flow prediction. The comprehensive model of the complex processes in fluidized combustion chamber incorporates, besides gas and particular phase velocity fields’ prediction, also the energy equations for gas and solid phase and the transport equations of chemical species conservation with the source terms due to the conversion of chemical components. Numerical experiments show that the coefficients in the model of inter-phase interaction drag force have a significant effect, and they have to be adjusted for each regime of fluidization. A series of numerical experiments was performed with combustion of the liquid fuels in fluidized bed (FB, with and without significant water content. The given estimations are related to the unsteady state, and the modeled time period corresponds to flow passing time throw reactor column. The numerical experiments were conducted to examine the impact of the water content in a liquid fuel on global FB combustion kinetics.
Kinetic modelling of coupled transport across biological membranes.
Korla, Kalyani; Mitra, Chanchal K
2014-04-01
In this report, we have modelled a secondary active co-transporter (symport and antiport), based on the classical kinetics model. Michaelis-Menten model of enzyme kinetics for a single substrate, single intermediate enzyme catalyzed reaction was proposed more than a hundred years ago. However, no single model for the kinetics of co-transport of molecules across a membrane is available in the literature We have made several simplifying assumptions and have followed the basic Michaelis-Menten approach. The results have been simulated using GNU Octave. The results will be useful in general kinetic simulations and modelling.
Papangelakis, V. G.; Demopoulos, G. P.
1992-12-01
In this three-part series of articles, comprehensive three-phase steady-state hydrometallurgical reactor models of the continuous stirred tank reactor (CSTR) type are developed and applied to a commercial (pressure oxidation) process. The key features of the developed models are the coupling of both mass and heat balance equations, the description of the nonisothermal performance (autothermal) of a multistage continuous reactor, and the treatment of multimineral feed materials. The model considers only the oxidation reactions, because they mainly affect the thermal balance of the reactor. The stoichiometries and intrinsic kinetics of the heterogeneous leaching reactions, which are established via independent experiments, are the foundation of the developed model. A three-phase (g-l-s) reaction process might be controlled by either surface reaction control, i.e., the rate(s) of the heterogeneous leaching reaction(s), or by gas transfer control, i.e., the rate of transfer of the gaseous reactant into the liquid phase. In the present article (Part I), the case of surface reaction control is treated. The article addresses, in particular, the following topics: (1) it outlines the basic mass and heat balance equations which describe the performance of a multistage leaching reactor; (2) it presents a continuous function to describe the particle size distribution of the feed; and (3) it develops, on the basis of probability theory, number- and mass-particle size density functions which give the size distribution of particle populations reacting according to the surface reaction control-shrinking core model.
Sponza, Delia Teresa; Çelebi, Hakan
2012-01-01
An anaerobic multichamber bed reactor (AMCBR) was effective in removing both molasses-chemical oxygen demand (COD), and the antibiotic oxytetracycline (OTC). The maximum COD and OTC removals were 99% in sequential AMCBR/completely stirred tank reactor (CSTR) at an OTC concentration of 300 mg L(-1). 51%, 29% and 9% of the total volatile fatty acid (TVFA) was composed of acetic, propionic acid and butyric acids, respectively. The OTC loading rates at between 22.22 and 133.33 g OTC m(-3) d(-1) improved the hydrolysis of molasses-COD (k), the maximum specific utilization of molasses-COD (k(mh)) and the maximum specific utilization rate of TVFA (k(TVFA)). The direct effect of high OTC loadings (155.56 and -177.78 g OTC m(-3) d(-1)) on acidogens and methanogens were evaluated with Haldane inhibition kinetic. A significant decrease of the Haldane inhibition constant was indicative of increases in toxicity at increasing loading rates.
Gao, Junling; Chys, Michael; Audenaert, Wim; He, Yanling; Van Hulle, Stijn W H
2014-01-01
Anammox has shown its promise and low cost for removing nitrogen from high strength wastewater such as landfill leachate. A reactor was inoculated with nitrification-denitrification sludge originating from a landfill leachate treating waste water treatment plant. During the operation, the sludge gradually converted into red Anammox granular sludge with high and stable Anammox activity. At a maximal nitrogen loading rate of 0.6 g N l(-1) d(-1), the reactor presented ammonium and nitrite removal efficiencies of above 90%. In addition, a modified Stover-Kincannon model was applied to simulate and assess the performance of the Anammox reactor. The Stover-Kincannon model was appropriate for the description of the nitrogen removal in the reactor with the high regression coefficient values (R2 = 0.946) and low Theil's inequality coefficient (TIC) values (TIC < 0.3). The model results showed that the maximal N loading rate of the reactor should be 3.69 g N l(-1) d(-).
Development of Kinetic Models for the Liquid Phase Methanol (LPMEOH tm) Process
Xiang-Dong Peng
2002-06-01
This report covers our recent work on the kinetics of the LPMEOH{trademark} process. The major part of the report concerns the development of more robust kinetic models for the LPMEOH{trademark} reaction system. The development was needed to meet the requirements for more accurate process simulations over a wide range of conditions. To this end, kinetic experiments were designed based on commercial needs and a D-Optimal design package. A database covering 53 different conditions was built. Two new reactions were identified and added to the LPMEOH{trademark} reaction network. New rate models were developed for all 15 reactions in the system. The new rate models are more robust than the original ones, showing better fit to the experimental results over a wide range of conditions. Related to this model development are some new understandings about the sensitivity of rate models and their effects on catalyst life study. The last section of this report covers a separate topic: water injection to the LPMEOH{trademark} reactor and its effects on the LPMEOH{trademark} process. An investigation was made of whether water injection can enhance the reactor productivity and how this enhancement depends on the composition of the major syngas feed. A water injection condition that resulted in 32% enhancement in productivity was observed. A catalyst life test under this water injection condition was conducted and showed no negative effects of water injection on catalyst stability.
Two-dimensional model for circulating fluidized-bed reactors
Schoenfelder, H.; Kruse, M.; Werther, J. [Technical Univ. Hamburg-Harburg, Hamburg (Germany). Dept. of Chemical Engineering
1996-07-01
Circulating fluidized bed reactors are widely used for the combustion of coal in power stations as well as for the cracking of heavy oil in the petroleum industry. A two-dimensional reactor model for circulating fluidized beds (CFB) was studied based on the assumption that at every location within the riser, a descending dense phase and a rising lean phase coexist. Fluid mechanical variables may be calculated from one measured radial solids flux profile (upward and downward). The internal mass-transfer behavior is described on the basis of tracer gas experiments. The CFB reactor model was tested against data from ozone decomposition experiments in a CFB cold flow model (15.6-m height, 0.4-m ID) operated in the ranges 2.5--4.5 m/s and 9--45 kg/(m{sup 2}{center_dot}s) of superficial gas velocity and solids mass flux, respectively. Based on effective reaction rate constants determined from the ozone exit concentration, the model was used to predict the spatial reactant distribution within the reactor. Model predictions agreed well with measurements.
Electrothermal Model of Kinetic Inductance Detectors
Thomas, Christopher N; Goldie, David J
2014-01-01
An electrothermal model of Kinetic Inductance Detectors (KIDs) is described. The non-equilibrium state of the resonator's quasiparticle system is characterized by an effective temperature, which because of readout-power heating is higher than that of the bath. By balancing the flow of energy into the quasiparticle system, it is possible to calculate the steady-state large-signal, small-signal and noise behaviour. Resonance-curve distortion and hysteretic switching appear naturally within the framework. It is shown that an electrothermal feedback process exists, which affects all aspects of behaviour. It is also shown that generation-recombination noise can be interpreted in terms of the thermal fluctuation noise in the effective thermal conductance that links the quasiparticle and phonon systems of the resonator. Because the scheme is based on electrothermal considerations, multiple elements can be added to simulate the behaviour of complex devices, such as resonators on membranes, again taking into account r...
CFD Modeling of Melt Spreading on the Reactor Cavity Floor
Yeon, Wan Sik; Bang, Kwang Hyun [Korea Maritime University, Busan (Korea, Republic of); Cho, Young Jo; Lee, Jae Gon [Korea Hydro and Nuclear Power Co., Daejeon (Korea, Republic of)
2010-05-15
In the very unlikely event of a severe reactor accident involving core melt and reactor pressure vessel failure, it is important to provide an accident management strategy that would allow the molten core material to cool down, resolidify and bring the core debris to a stable coolable state for Light Water Reactors (LWRs). One approach to achieve a stable coolable state is to quench the core melt after its relocation from the reactor pressure vessel into the reactor cavity. This approach typically requires a large cavity floor area on which a large amount of core melt spreads well and forms a shallow melt thickness for small thermal resistance across the melt pool. Spreading of high temperature (approx3000 K), low superheat (approx200 K) core melt over a wide cavity floor has been a key question to the success of the ex-vessel core coolability and it has brought a number of experimental work (CORINE, ECOKATS, VULCANO) and analytical work (CORFLOW, MELTSPREAD, THEMA). These computational models are currently able to predict well the spreading of stimulant materials but yet have shown a limitation for prototypic core melt of UO{sub 2}+ZrO{sub 2} mixture. A computational model for the melt spreading requires a multiphase treatment of liquid melt, solidified melt, and air. Also solidification and thermal radiation physics should be included. The present work uses ANSYS-CFX code to simulate core melt spreading on the reactor cavity. The CFX code is a general-purpose multiphase code and the present work is focused on exploring the code's capability to model melt spreading problem in a step by step approach
NADEZDA JOVANOVIC
2001-04-01
Full Text Available The dehidration kinetics of gibbsite to activated alumina was investigated at four different temperatures between 883 K and 943 K in a reactor for pneumatic transport in the dilute two phase flow regime. The first order kinetic behavior of this reactionwith respect to the water content of the solid material was proved and an activation energy of 66.5 kJ/mol was calculated. The effect of residence time on the water content is given and compared with theoretical calculations. The water content and other characteristics of the products depend on two main parameters, one is the short residence time and the other is the temperature of the dehydration of gibbsite. The short residence time of the gibbsite particles in a reactor for pneumatic transport prevents crystallization into new phases, as established from XRD analysis data. Reactive amorphous alumina powder, with a specific surface area of 250 m2/g, suitable as a precursor for catalyst supports is obtained.
Model biases in high-burnup fast reactor simulations
Touran, N.; Cheatham, J.; Petroski, R. [TerraPower LLC, 11235 S.E. 6th St, Bellevue, WA 98004 (United States)
2012-07-01
A new code system called the Advanced Reactor Modeling Interface (ARMI) has been developed that loosely couples multiscale, multiphysics nuclear reactor simulations to provide rapid, user-friendly, high-fidelity full systems analysis. Incorporating neutronic, thermal-hydraulic, safety/transient, fuel performance, core mechanical, and economic analyses, ARMI provides 'one-click' assessments of many multi-disciplined performance metrics and constraints that historically require iterations between many diverse experts. The capabilities of ARMI are implemented in this study to quantify neutronic biases of various modeling approximations typically made in fast reactor analysis at an equilibrium condition, after many repetitive shuffles. Sensitivities at equilibrium that result in very high discharge burnup are considered ( and >20% FIMA), as motivated by the development of the Traveling Wave Reactor. Model approximations discussed include homogenization, neutronic and depletion mesh resolution, thermal-hydraulic coupling, explicit control rod insertion, burnup-dependent cross sections, fission product model, burn chain truncation, and dynamic fuel performance. The sensitivities of these approximations on equilibrium discharge burnup, k{sub eff}, power density, delayed neutron fraction, and coolant temperature coefficient are discussed. (authors)
Kushner, M.J.; Collison, W.Z.; Grapperhaus, M.J. [Univ. of Illinois, Urbana, IL (United States). Dept. of Electrical and Computer Engineering
1996-12-31
Inductively Coupled Plasma (ICP) reactors are being developed as high plasma density, low gas pressure sources for etching and deposition of semiconductor materials. In this paper, the authors describe a 3-dimensional, time dependent model for ICP reactors whose intent is to provide an infrastructure to investigate asymmetries in plasma etching and deposition tools. The model is a 3-dimensional extension of a previously described 2-dimensional simulation called the Hybrid Plasma Equipment Model (HPEM). HPEM-3D consists of an electromagnetics module (EMM), a Boltzmann-electron energy module (BEM) and a fluid-chemical kinetics simulation (FKS). The inductively coupled electromagnetic fields are produced by the EMM. Results from HPEM-3D will be discussed for reactors using etching (Cl{sub 2}, BCl{sub 3}) and non-etching (Ar, Ar/N{sub 2}) gas mixtures, and which have geometrical asymmetries such as wafer clamps and load-lock bays. The authors show how details in the design of the coil, such as the value of the termination capacitance or number of turns, lead to azimuthal variations in the inductive electric field.
Kinetic modelling of anaerobic hydrolysis of solid wastes, including disintegration processes.
García-Gen, Santiago; Sousbie, Philippe; Rangaraj, Ganesh; Lema, Juan M; Rodríguez, Jorge; Steyer, Jean-Philippe; Torrijos, Michel
2015-01-01
A methodology to estimate disintegration and hydrolysis kinetic parameters of solid wastes and validate an ADM1-based anaerobic co-digestion model is presented. Kinetic parameters of the model were calibrated from batch reactor experiments treating individually fruit and vegetable wastes (among other residues) following a new protocol for batch tests. In addition, decoupled disintegration kinetics for readily and slowly biodegradable fractions of solid wastes was considered. Calibrated parameters from batch assays of individual substrates were used to validate the model for a semi-continuous co-digestion operation treating simultaneously 5 fruit and vegetable wastes. The semi-continuous experiment was carried out in a lab-scale CSTR reactor for 15 weeks at organic loading rate ranging between 2.0 and 4.7 gVS/Ld. The model (built in Matlab/Simulink) fit to a large extent the experimental results in both batch and semi-continuous mode and served as a powerful tool to simulate the digestion or co-digestion of solid wastes.
Measurements and modeling of pulverized fuel char in an entrained flow reactor
Kebria, Mazdak
In recent years, the combustion zone of utility boilers were modified for NOx control and this made the task of maintaining low residual carbon levels in boiler fly ash much more difficult. To predict the relationships between boiler operating conditions and residual carbon-in-ash, there is a need for improvements in determining the appropriate char reactivity to use in simulating coal-fired combustors and in relating this reactivity to unburned coal characteristics. To aid in this effort, a tubular, downward-fired, refractory-lined, laminar entrained flow reactor (EFR) was built to provide a pilot scale environment with 2 seconds residence time for studying coal combustion. Using a commercial CFD code (FLUENT), a three dimensional numerical model of coal burning in the EFR was created to evaluate common char burnout kinetic modeling approaches. EFR experimental data was obtained for operating conditions adjusted to reproduce particle Lagrangian temperature and oxygen concentration time histories typically found in coal-fired utility boilers. The radial temperature profiles were measured at different axial locations in the EFR with a suction pyrometer and thermocouples. The temperature distribution in the reactor agreed well with the simulations. A gas analyzer with a quenching probe was used to measure the oxygen distribution to similarly confirm oxygen distribution in the EFR. A semi-isokinetic particulate sampling probe was used to extract ash samples at different heights in the reactor to measure the evolution of loss on ignition (LOI). Measured LOI values were used to validate the model against predicted values. Reaction kinetics rates in the model were adjusted to bring agreement between calculated LOI and the measured values from the experimental results. The LOI predictions by kinetic-diffusion and CBK model are very similar at the late stage of char burnout. The results indicate that we can achieve sufficient accuracy for the prediction of final carbon
Muhammad Atta
2014-01-01
Full Text Available In this study kinetic parameters, effective delayed neutron fraction and prompt neutron generation time have been investigated at different burn-up stages for research reactor's equilibrium core utilizing low enriched uranium high density fuel (U3Si2-Al fuel with 4.8 g/cm3 of uranium. Results have been compared with reference operating core of Pakistan research Reactor-1. It was observed that by increasing fuel burn-up, effective delayed neutron fraction is decreased while prompt neutron generation time is increased. However, over all ratio beff/L is decreased with increasing burn-up. Prompt neutron generation time L in the understudy core is lower than reference operating core of reactor at all burn-up steps due to hard spectrum. It is observed that beff is larger in the understudy core than reference operating core of due to smaller size. Calculations were performed with the help of computer codes WIMSD/4 and CITATION.
A review on solar wind modeling: kinetic and fluid aspects
Echim, Marius; Lie-Svendsen, Oystein
2013-01-01
We review the main advantages and limitations of the kinetic exospheric and fluid models of the solar wind (SW). We discuss the hydrostatic model imagined by Chapman, the first supersonic hydrodynamic models published by Parker and the first generation subsonic kinetic model proposed by Chamberlain. It is shown that a correct estimation of the electric field as in the second generation kinetic exospheric models developed by Lemaire and Scherer, provides a supersonic expansion of the corona, reconciling the hydrodynamic and the kinetic approach. The third generation kinetic exospheric models considers kappa velocity distribution function (VDF) instead of a Maxwellian at the exobase and in addition they treat a non-monotonic variation of the electric potential with the radial distance; the fourth generation exospheric models include Coulomb collisions based on the Fokker--Planck collision term. Multi-fluid models of the solar wind provide a coarse grained description and reproduce with success the spatio-tempor...
Simulation of a channel blockage transient in the Angra 2 Nuclear Reactor using a RELAP5-3D model
Gonzalez-Mantecon, Javier; Costa, Antonella L.; Veloso, Maria Auxiliadora F.; Pereira, Claubia; Reis, Patricia A.L.; Scari, Maria E., E-mail: mantecon1987@gmail.com, E-mail: antonella@nuclear.ufmg.br, E-mail: dora@nuclear.ufmg.br, E-mail: claubia@nuclear.ufmg.br, E-mail: patricialire@yahoo.com.br, E-mail: melizabethscari@yahoo.com [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte (Brazil). Escola de Engenharia. Departamento de Engenharia Nuclear
2015-07-01
The Angra 2 Nuclear Power Plant (NPP) is a Pressurized Water Reactor (PWR) type with electrical output of about 1350 MW. The RELAP5-3D code was used to develop a detailed thermal hydraulic model of such reactor using reference data from the Angra 2 Final Safety Analysis Report (FSAR). In this work, a blockage transient has been investigated at full power operation. The transient herein considered is related to total obstruction of a core cooling channel of one fuel assembly. The calculations were performed using a point kinetic model. The reactor behavior after this transient was analyzed and the time evolution of cladding and coolant temperatures mass flow and void fraction are presented. (author)
Determination of Kinetic Parameters for Methane Oxidation over Pt/γ-Al2O3 in a Fixed-Bed Reactor
Vita Wonoputri
2013-07-01
Full Text Available This paper describes akinetic study for the determination of the kinetic parameters of lean methane emission oxidation over Pt/γ-Al2O3 in a dedicated laboratory scale fixed bed reactor. A model ofthemechanistic reaction kinetic parameters has been developed. The reaction rate model was determined using therate-limiting step method, which was integrated and optimized to find the most suitable model and parameters. Based on this study, the Langmuir-Hinshelwood reaction rate model with the best correlationis the one where the rate-limiting step is thesurface reaction between methane and one adsorbed oxygen atom. The pre-exponential factor and activation energy were 9.19 x 105 and 92.04 kJ/mol, while the methane and oxygen adsorption entropy and enthalpy were –17.46 J/mol.K, –2739.36 J/mol,–16.34 J/mol.K, and –6157.09 J/mol, respectively.
Evans, Robert M.
1976-10-05
1. A neutronic reactor having a moderator, coolant tubes traversing the moderator from an inlet end to an outlet end, bodies of material fissionable by neutrons of thermal energy disposed within the coolant tubes, and means for circulating water through said coolant tubes characterized by the improved construction wherein the coolant tubes are constructed of aluminum having an outer diameter of 1.729 inches and a wall thickness of 0.059 inch, and the means for circulating a liquid coolant through the tubes includes a source of water at a pressure of approximately 350 pounds per square inch connected to the inlet end of the tubes, and said construction including a pressure reducing orifice disposed at the inlet ends of the tubes reducing the pressure of the water by approximately 150 pounds per square inch.
KINETIC MODELS STUDY OF HYDRODESULPHURIZATION VACUUM DISTILLATE REACTION
AbdulMunem A. Karim
2013-05-01
Full Text Available This study deals with kinetics of hydrodesulphurization (HDS reaction of vacuum gas oil (611-833 K which was distillated from Kirkuk crude oil and which was obtained by blending the fractions, light vacuum gas oil (611 - 650 K, medium vacuum gas oil (650-690 K, heavy vacuum gas oil (690-727 K and very heavy vacuum gas oil (727-833 K. The vacuum gas oil was hydrotreated on a commercial cobalt-molybdenum alumina catalyst presulfied at specified conditions in a laboratory trickle bed reactor. The reaction temperature range (583-643 K,liquid hourly space velocity range (1.5-3.75 h-1 and hydrogen pressure was kept constant at 3.5 MPa with hydrogen to oil ratio about 250 lt/lt. The conversion results for desulphurization reaction appeared to obey the second order reaction. According to this model, the rate constants for desulphurization reaction were determined. Finally, the apparent activation energy (Ea, enthalpy of activation ( H* and entropy ( S* were calculated based on the values of rate constant (k2 and were equal 80.3792 KJ/mole, 75.2974 KJ/mole and 197.493 J/mole, respectively.
Study on Modeling Technology in Digital Reactor System
刘晓平; 罗月童; 童莉莉
2004-01-01
Modeling is the kernel part of a digital reactor system. As an extensible platform for reactor conceptual design, it is very important to study modeling technology and develop some kind of tools to speed up preparation of all classical computing models. This paper introduces the background of the project and basic conception of digital reactor. MCAM is taken as an example for modeling and its related technologies used are given. It is an interface program for MCNP geometry model developed by FDS team (ASIPP & HUT), and designed to run on windows system. MCAM aims at utilizing CAD technology to facilitate creation of MCNP geometry model. There have been two ways for MCAM to utilize CAD technology:(1) Making use of user interface technology in aid of generation of MCNP geometry model;(2) Making use of existing 3D CAD model to accelerate creation of MCNP geometry model. This paper gives an overview of MCAM's major function. At last, several examples are given to demonstrate MCAM's various capabilities.
Chemical Kinetic Modeling of Biofuel Combustion
Sarathy, Subram Maniam
Bioalcohols, such as bioethanol and biobutanol, are suitable replacements for gasoline, while biodiesel can replace petroleum diesel. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This study's contribution is experimentally validated chemical kinetic combustion mechanisms for biobutanol and biodiesel. Fundamental combustion data and chemical kinetic mechanisms are presented and discussed to improve our understanding of biofuel combustion. The net environmental impact of biobutanol (i.e., n-butanol) has not been studied extensively, so this study first assesses the sustainability of n-butanol derived from corn. The results indicate that technical advances in fuel production are required before commercializing biobutanol. The primary contribution of this research is new experimental data and a novel chemical kinetic mechanism for n-butanol combustion. The results indicate that under the given experimental conditions, n-butanol is consumed primarily via abstraction of hydrogen atoms to produce fuel radical molecules, which subsequently decompose to smaller hydrocarbon and oxygenated species. The hydroxyl moiety in n-butanol results in the direct production of the oxygenated species such as butanal, acetaldehyde, and formaldehyde. The formation of these compounds sequesters carbon from forming soot precursors, but they may introduce other adverse environmental and health effects. Biodiesel is a mixture of long chain fatty acid methyl esters derived from fats and oils. This research study presents high quality experimental data for one large fatty acid methyl ester, methyl decanoate, and models its combustion using an improved skeletal mechanism. The results indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which ultimately lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular
Thermoluminescence of zircon: a kinetic model
Turkin, A A; Vainshtein, D I; Hartog, H W D
2003-01-01
The mineral zircon, ZrSiO sub 4 , belongs to a class of promising materials for geochronometry by means of thermoluminescence (TL) dating. The development of a reliable and reproducible method for TL dating with zircon requires detailed knowledge of the processes taking place during exposure to ionizing radiation, long-term storage, annealing at moderate temperatures and heating at a constant rate (TL measurements). To understand these processes one needs a kinetic model of TL. This paper is devoted to the construction of such a model. The goal is to study the qualitative behaviour of the system and to determine the parameters and processes controlling TL phenomena of zircon. The model considers the following processes: (i) Filling of electron and hole traps at the excitation stage as a function of the dose rate and the dose for both (low dose rate) natural and (high dose rate) laboratory irradiation. (ii) Time dependence of TL fading in samples irradiated under laboratory conditions. (iii) Short time anneali...
Kinetic modelling of krypton fluoride laser systems
Jancaitis, K.S.
1983-11-01
A kinetic model has been developed for the KrF* rare gas halide laser system, specifically for electron-beam pumped mixtures of krypton, fluorine, and either helium or argon. The excitation produced in the laser gas by the e-beam was calculated numerically using an algorithm checked by comparing the predicted ionization yields in the pure rare gases with their experimental values. The excitation of the laser media by multi-kilovolt x-rays was also modeled and shown to be similar to that produced by high energy electrons. A system of equations describing the transfer of the initial gas excitation into the laser upper level was assembled using reaction rate constants from both experiment and theory. A one-dimensional treatment of the interaction of the laser radiation with the gas was formulated which considered spontaneous and stimulated emission and absorption. The predictions of this model were in good agreement with the fluorescence signals and gain and absorption measured experimentally.
Shear-Driven Reconnection in Kinetic Models
Black, C.; Antiochos, S. K.; Germaschewski, K.; Karpen, J. T.; DeVore, C. R.; Bessho, N.
2015-12-01
The explosive energy release in solar eruptive phenomena is believed to be due to magnetic reconnection. In the standard model for coronal mass ejections (CME) and/or solar flares, the free energy for the event resides in the strongly sheared magnetic field of a filament channel. The pre-eruption force balance consists of an upward force due to the magnetic pressure of the sheared field countered by a downward tension due to overlying unsheared field. Magnetic reconnection disrupts this force balance; therefore, it is critical for understanding CME/flare initiation, to model the onset of reconnection driven by the build-up of magnetic shear. In MHD simulations, the application of a magnetic-field shear is a trivial matter. However, kinetic effects are dominant in the diffusion region and thus, it is important to examine this process with PIC simulations as well. The implementation of such a driver in PIC methods is challenging, however, and indicates the necessity of a true multiscale model for such processes in the solar environment. The field must be sheared self-consistently and indirectly to prevent the generation of waves that destroy the desired system. Plasma instabilities can arise nonetheless. In the work presented here, we show that we can control this instability and generate a predicted out-of-plane magnetic flux. This material is based upon work supported by the National Science Foundation under Award No. AGS-1331356.
MODELING THE ELECTROLYTIC DECHLORINATION OF TRICHLOROETHYLENE IN A GRANULAR GRAPHITE-PACKED REACTOR
A comprehensive reactor model was developed for the electrolytic dechlorination of trichloroethylene (TCE) at a granular-graphite cathode. The reactor model describes the dynamic processes of TCE dechlorination and adsorption, and the formation and dechlorination of all the major...
Xia, B. [Inst. of Nuclear and New Energy Technology, Tsinghua Univ., Beijing 100084 (China); Lu, Y. [Green Hi-Tek, 104 Harland Court, Oak Ridge, TN 37830 (United States)
2012-07-01
A novel design concept of molten salt pebble-bed reactor with an ultra-simplified integral primary circuit called 'Nuclear Hot Spring' has been proposed, featured by horizontal coolant flow in a deep pool pebble-bed reactor, providing 'natural safety' features with natural circulation under full power operation and less expensive primary circuit arrangement. In this work, the steady-state physical properties of the equilibrium state of the molten salt pebble-bed reactor are calculated by using the VSOP code, and the steady-state thermo-hydraulic analysis is carried out based on the approximation of absolutely horizontal flow of the coolant through the core. A new concept of 2-dimensional, both axial and radial, multi-pass on-line fuelling scheme is presented. The result reveals that the radial multi-pass scheme provides more flattened power distribution and safer temperature distribution than the one-pass scheme. A parametric analysis is made corresponding to different pebble diameters, the key parameter of the core resistance and the temperature at the pebble center. It is verified that within a wide range of pebble diameters, the maximum pebble center temperatures are far below the safety limit of the fuel, and the core resistance is considerably less than the buoyant force, indicating that the natural circulation under full power operation is achievable and the ultra-simplified integral primary circuit without any pump is possible. For the kinetic properties, it is verified that the negative temperature coefficient is achieved in sufficient under-moderated condition through the preliminary analysis on the temperature coefficients of fuel, coolant and moderator. The requirement of reactivity compensation at the shutdown stages of the operation period is calculated for the further studies on the reactivity control. The molten salt pebble-bed reactor with horizontal coolant flow can provide enhanced safety and economical features. (authors)
Carbajo, Juan (Oak Ridge National Laboratory, Oak Ridge, TN); Jeong, Hae-Yong (Korea Atomic Energy Research Institute, Daejeon, Korea); Wigeland, Roald (Idaho National Laboratory, Idaho Falls, ID); Corradini, Michael (University of Wisconsin, Madison, WI); Schmidt, Rodney Cannon; Thomas, Justin (Argonne National Laboratory, Argonne, IL); Wei, Tom (Argonne National Laboratory, Argonne, IL); Sofu, Tanju (Argonne National Laboratory, Argonne, IL); Ludewig, Hans (Brookhaven National Laboratory, Upton, NY); Tobita, Yoshiharu (Japan Atomic Energy Agency, Ibaraki-ken, Japan); Ohshima, Hiroyuki (Japan Atomic Energy Agency, Ibaraki-ken, Japan); Serre, Frederic (Centre d' %C3%94etudes nucl%C3%94eaires de Cadarache %3CU%2B2013%3E CEA, France)
2011-06-01
This report summarizes the results of an expert-opinion elicitation activity designed to qualitatively assess the status and capabilities of currently available computer codes and models for accident analysis and reactor safety calculations of advanced sodium fast reactors, and identify important gaps. The twelve-member panel consisted of representatives from five U.S. National Laboratories (SNL, ANL, INL, ORNL, and BNL), the University of Wisconsin, the KAERI, the JAEA, and the CEA. The major portion of this elicitation activity occurred during a two-day meeting held on Aug. 10-11, 2010 at Argonne National Laboratory. There were two primary objectives of this work: (1) Identify computer codes currently available for SFR accident analysis and reactor safety calculations; and (2) Assess the status and capability of current US computer codes to adequately model the required accident scenarios and associated phenomena, and identify important gaps. During the review, panel members identified over 60 computer codes that are currently available in the international community to perform different aspects of SFR safety analysis for various event scenarios and accident categories. A brief description of each of these codes together with references (when available) is provided. An adaptation of the Predictive Capability Maturity Model (PCMM) for computational modeling and simulation is described for use in this work. The panel's assessment of the available US codes is presented in the form of nine tables, organized into groups of three for each of three risk categories considered: anticipated operational occurrences (AOOs), design basis accidents (DBA), and beyond design basis accidents (BDBA). A set of summary conclusions are drawn from the results obtained. At the highest level, the panel judged that current US code capabilities are adequate for licensing given reasonable margins, but expressed concern that US code development activities had stagnated and that the
Numerical simulation of non-steady state neutron kinetics of the TRIGA Mark II reactor Vienna
Riede, Julia
2013-01-01
This paper presents an algorithm for numerical simulations of non-steady states of the TRIGA MARK II reactor in Vienna, Austria. The primary focus of this work has been the development of an algorithm which provides time series of integral neutron flux after reactivity changes introduced by perturbations without the usage of thermal-hydraulic / neutronic numerical code systems for the TRIGA reactor in Vienna, Austria. The algorithm presented takes into account both external reactivity changes as well as internal reactivity changes caused by feedback mechanisms like effects caused by temperature changes of the fuel and poisoning effects. The resulting time series have been compared to experimental results.
An improved external recycle reactor for determining gas-solid reaction kinetics
Miller, Irvin M.; Hoyt, Ronald F.
1987-01-01
These improvements in the recycle system effectively eliminate initial concentration variation by two modifications: (1) a vacuum line connection to the recycle loop which permits this loop to be evacuated and then filled with the test gas mixture to slightly above atmospheric pressure; and (2) a bypass line across the reactor which permits the reactor to be held under vacuum while the rest of the recycle loop is filled with test gas. A three-step procedure for bringing the feed gas mixture into contact with the catalyst at time zero is described.
Cai, Liming
2014-03-01
The combustion characteristics of promising alternative fuels have been studied extensively in the recent years. Nevertheless, the pyrolysis and oxidation kinetics for many oxygenated fuels are not well characterized compared to those of hydrocarbons. In the present investigation, the first chemical kinetic study of a long-chain linear symmetric ether, di-n-butyl ether (DBE), is presented and a detailed reaction model is developed. DBE has been identified recently as a candidate biofuel produced from lignocellulosic biomass. The model includes both high temperature and low temperature reaction pathways with reaction rates generated using appropriate rate rules. In addition, experimental studies on fundamental combustion characteristics, such as ignition delay times and laminar flame speeds have been performed. A laminar flow reactor was used to determine the ignition delay times of lean and stoichiometric DBE/air mixtures. The laminar flame speeds of DBE/air mixtures were measured in the stagnation flame configuration for a wide rage of equivalence ratios at atmospheric pressure and an unburned reactant temperature of 373. K. All experimental data were modeled using the present kinetic model. The agreement between measured and computed results is satisfactory, and the model was used to elucidate the oxidation pathways of DBE. The dissociation of keto-hydroperoxides, leading to radical chain branching was found to dominate the ignition of DBE in the low temperature regime. The results of the present numerical and experimental study of the oxidation of di-n-butyl ether provide a good basis for further investigation of long chain linear and branched ethers. © 2013 The Combustion Institute.
Crystal Plasticity Model of Reactor Pressure Vessel Embrittlement in GRIZZLY
Chakraborty, Pritam [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Biner, Suleyman Bulent [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Zhang, Yongfeng [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Spencer, Benjamin Whiting [Idaho National Laboratory (INL), Idaho Falls, ID (United States)
2015-07-01
The integrity of reactor pressure vessels (RPVs) is of utmost importance to ensure safe operation of nuclear reactors under extended lifetime. Microstructure-scale models at various length and time scales, coupled concurrently or through homogenization methods, can play a crucial role in understanding and quantifying irradiation-induced defect production, growth and their influence on mechanical behavior of RPV steels. A multi-scale approach, involving atomistic, meso- and engineering-scale models, is currently being pursued within the GRIZZLY project to understand and quantify irradiation-induced embrittlement of RPV steels. Within this framework, a dislocation-density based crystal plasticity model has been developed in GRIZZLY that captures the effect of irradiation-induced defects on the flow stress behavior and is presented in this report. The present formulation accounts for the interaction between self-interstitial loops and matrix dislocations. The model predictions have been validated with experiments and dislocation dynamics simulation.
Simulation of MILD combustion using Perfectly Stirred Reactor model
Chen, Z.
2016-07-06
A simple model based on a Perfectly Stirred Reactor (PSR) is proposed for moderate or intense low-oxygen dilution (MILD) combustion. The PSR calculation is performed covering the entire flammability range and the tabulated chemistry approach is used with a presumed joint probability density function (PDF). The jet, in hot and diluted coflow experimental set-up under MILD conditions, is simulated using this reactor model for two oxygen dilution levels. The computed results for mean temperature, major and minor species mass fractions are compared with the experimental data and simulation results obtained recently using a multi-environment transported PDF approach. Overall, a good agreement is observed at three different axial locations for these comparisons despite the over-predicted peak value of CO formation. This suggests that MILD combustion can be effectively modelled by the proposed PSR model with lower computational cost.
Thermodynamic modelling and solar reactor design for syngas production through SCWG of algae
Venkataraman, Mahesh B.; Rahbari, Alireza; Pye, John
2017-06-01
Conversion of algal biomass into value added products, such as liquid fuels, using solar-assisted supercritical water gasification (SCWG) offers a promising approach for clean fuel production. SCWG has significant advantages over conventional gasification in terms of flexibility of feedstock, faster intrinsic kinetics and lower char formation. A relatively unexplored avenue in SCWG is the use of non-renewable source of energy for driving the endothermic gasification. The use of concentrated solar thermal to provide the process heat is attractive, especially in the case of expensive feedstocks such as algae. This study attempts to identify the key parameters and constraints in designing a solar cavity receiver/reactor for on-sun SCWG of algal biomass. A tubular plug-flow reactor, operating at 24 MPa and 400-600 °C with a solar input of 20MWth is modelled. Solar energy is utilized to increase the temperature of the reaction medium (10 wt.% algae solution) from 400 to 605 °C and simultaneously drive the gasification. The model additionally incorporates material constraints based on the allowable stresses for a commercially available Ni-based alloy (Inconel 625), and exergy accounting for the cavity reactor. A parametric evaluation of the steady state performance and quantification of the losses through wall conduction, external radiation and convection, internal convection, frictional pressure drop, mixing and chemical irreversibility, is presented.
Russell, Charles R
1962-01-01
Reactor Safeguards provides information for all who are interested in the subject of reactor safeguards. Much of the material is descriptive although some sections are written for the engineer or physicist directly concerned with hazards analysis or site selection problems. The book opens with an introductory chapter on radiation hazards, the construction of nuclear reactors, safety issues, and the operation of nuclear reactors. This is followed by separate chapters that discuss radioactive materials, reactor kinetics, control and safety systems, containment, safety features for water reactor
Nordstroem, T.; Kilpinen, P.; Hupa, M. [Aabo Akademi, Turku (Finland). Combustion Chemistry Group
1996-12-31
The objective of this work has been to investigate the soot formation in a blast furnace fired with heavy fuel oil, using detailed kinetic modelling. This work has been concentrated on parameter studies that could explain under which conditions soot is formed and how that formation could be avoided. The parameters investigated were temperature, pressure, stoichiometric ratio, pyrolysis gas composition and reactor model. The calculations were based on a reaction mechanism that consists of 100 species and 446 reactions including polyaromatic hydrocarbons (PAM) up to 7 aromatic rings SULA 2 Research Programme; 4 refs.
Fully implicit kinetic modelling of collisional plasmas
Mousseau, V.A.
1996-05-01
This dissertation describes a numerical technique, Matrix-Free Newton Krylov, for solving a simplified Vlasov-Fokker-Planck equation. This method is both deterministic and fully implicit, and may not have been a viable option before current developments in numerical methods. Results are presented that indicate the efficiency of the Matrix-Free Newton Krylov method for these fully-coupled, nonlinear integro-differential equations. The use and requirement for advanced differencing is also shown. To this end, implementations of Chang-Cooper differencing and flux limited Quadratic Upstream Interpolation for Convective Kinematics (QUICK) are presented. Results are given for a fully kinetic ion-electron problem with a self consistent electric field calculated from the ion and electron distribution functions. This numerical method, including advanced differencing, provides accurate solutions, which quickly converge on workstation class machines. It is demonstrated that efficient steady-state solutions can be achieved to the non-linear integro-differential equation, obtaining quadratic convergence, without incurring the large memory requirements of an integral operator. Model problems are presented which simulate plasma impinging on a plate with both high and low neutral particle recycling typical of a divertor in a Tokamak device. These model problems demonstrate the performance of the new solution method.
Kinetic modeling in pre-clinical positron emission tomography
Kuntner, Claudia [AIT Austrian Institute of Technology GmbH, Seibersdorf (Austria). Biomedical Systems, Health and Environment Dept.
2014-07-01
Pre-clinical positron emission tomography (PET) has evolved in the last few years from pure visualization of radiotracer uptake and distribution towards quantification of the physiological parameters. For reliable and reproducible quantification the kinetic modeling methods used to obtain relevant parameters of radiotracer tissue interaction are important. Here we present different kinetic modeling techniques with a focus on compartmental models including plasma input models and reference tissue input models. The experimental challenges of deriving the plasma input function in rodents and the effect of anesthesia are discussed. Finally, in vivo application of kinetic modeling in various areas of pre-clinical research is presented and compared to human data.
Empirical modeling the ultrasound-assisted base-catalyzed sunflower oil methanolysis kinetics
Avramović Jelena M.
2012-01-01
Full Text Available The ultrasound-assisted sunflower oil methanolysis catalyzed by KOH was studied to define a simple empirical kinetic model useful for reactor design without complex computation. It was assumed that the neutralization of free fatty acids and the saponification reaction were negligible. The methanolysis process rate was observed to be controlled by the mass transfer limitation in the initial heterogeneous regime and by the chemical reaction in the later pseudo-homogeneous regime. The model involving the irreversible second-order kinetics was established and used for simulation of the triacylglycerol conversion and the fatty acid methyl esters formation in the latter regime. A good agreement between the proposed model and the experimental data in the chemically controlled regime was found.
Studies on modelling of bubble driven flows in chemical reactors
Grevskott, Sverre
1997-12-31
Multiphase reactors are widely used in the process industry, especially in the petrochemical industry. They very often are characterized by very good thermal control and high heat transfer coefficients against heating and cooling surfaces. This thesis first reviews recent advances in bubble column modelling, focusing on the fundamental flow equations, drag forces, transversal forces and added mass forces. The mathematical equations for the bubble column reactor are developed, using an Eulerian description for the continuous and dispersed phase in tensor notation. Conservation equations for mass, momentum, energy and chemical species are given, and the k-{epsilon} and Rice-Geary models for turbulence are described. The different algebraic solvers used in the model are described, as are relaxation procedures. Simulation results are presented and compared with experimental values. Attention is focused on the modelling of void fractions and gas velocities in the column. The energy conservation equation has been included in the bubble column model in order to model temperature distributions in a heated reactor. The conservation equation of chemical species has been included to simulate absorption of CO{sub 2}. Simulated axial and radial mass fraction profiles for CO{sub 2} in the gas phase are compared with measured values. Simulations of the dynamic behaviour of the column are also presented. 189 refs., 124 figs., 1 tab.
Modeling of Flow in Nuclear Reactor Fuel Cell Outlet
František URBAN
2010-12-01
Full Text Available Safe and effective load of nuclear reactor fuel cells demands qualitative and quantitative analysis of relations between coolant temperature in fuel cell outlet temperature measured by thermocouple and middle temperature of coolant in thermocouple plane position. In laboratory at Insitute of thermal power engineering of the Slovak University of Technology in Bratislava was installed an experimental physical fuel cell model of VVER 440 nuclear power plant with V 213 nuclear reactors. Objective of measurements on physical model was temperature and velocity profiles analysis in the fuel cell outlet. In this paper the measured temperature and velocity profiles are compared with the results of CFD simulation of fuel cell physical model coolant flow.
RANKIN,STEPHEN E.; MCCORMICK,ALON V.
2000-01-26
Molecular homogeneity frequently plays a decisive role in the effective application of organically modified silicate copolymers. However, methods of directly characterizing copolymerization extent in siloxanes generated from mixed alkoxysilanes are not always available or convenient. The authors present an alternative tool for determining kinetic parameters for models of alkoxysilane hydrolytic copolycondensation. Rather than restricting attention to single step batch reactors, they use a semibatch reactor with varying time of injection of one component. They describe the fitting method and show that all necessary kinetic parameters can be determined from a series of ordinary {sup 29}Si NMR data in a straightforward case study: copolymerization of dimethyldiethoxy silane and trimethylethoxysilane. Under conditions providing no direct {sup 29}Si NMR signature of copolymerization, they find kinetic trends consistent with those previously reported. As further validation, the results of a new series of experiments (varying the ratio of mono-functional to difunctional monomer) are predicted by the semibatch copolymerization model and measured parameters. Based on these results, they are able to calculate the molecular homogeneity in the copolymer products investigated. Even for this relatively simple system, the optimal injection time is a complex function of residence time, but early injection of the faster-condensing monomer gives the best homogeneity at long residence times.
Experimental Study and Kinetic Modeling of Decoking of Pacol Process Dehydrogenation Catalyst
M. Toghyani
2015-07-01
Full Text Available The Pt/γ-Al2O3 catalyst life time was limited by the formation of coke on the external and internal surfaces of catalyst in dehydrogenation reactors. The kinetics of decoking of dehydrogenation catalyst was studied in a pilot scale fixed bed reactor experimentally. The effects of temperature, oxygen concentration and other operating conditions on decoking process were investigated. A kinetic model was deve-loped to describe the decoking of mentioned catalyst. An objective function was defined as the sum of squares of the deviations among the calculated and plant data. Accordingly the appropriate values were found in order to minimize this function. It was concluded that there was a good agreement between simulation results and experimental data. © 2015 BCREC UNDIP. All rights reservedReceived: 18th September 2014; Revised: 28th February 2015; Accepted: 9th March 2015How to Cite: Toghyani, M., Rahimi, A., Mamanpoush, M., Kazemian, R., Harandizadeh, A.H. (2015. Experimental Study and Kinetic Modeling of Decoking of Pacol Process Dehydrogenation Catalyst. Bulletin of Chemical Reaction Engineering & Catalysis, 10 (2: 155-161. (doi:10.9767/bcrec.10.2.7357.155-161 Permalink/DOI: http://dx.doi.org/10.9767/bcrec.10.2.7357.155-161
Development of an automated core model for nuclear reactors
Mosteller, R.D.
1998-12-31
This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The objective of this project was to develop an automated package of computer codes that can model the steady-state behavior of nuclear-reactor cores of various designs. As an added benefit, data produced for steady-state analysis also can be used as input to the TRAC transient-analysis code for subsequent safety analysis of the reactor at any point in its operating lifetime. The basic capability to perform steady-state reactor-core analysis already existed in the combination of the HELIOS lattice-physics code and the NESTLE advanced nodal code. In this project, the automated package was completed by (1) obtaining cross-section libraries for HELIOS, (2) validating HELIOS by comparing its predictions to results from critical experiments and from the MCNP Monte Carlo code, (3) validating NESTLE by comparing its predictions to results from numerical benchmarks and to measured data from operating reactors, and (4) developing a linkage code to transform HELIOS output into NESTLE input.
Zhao, Zhenlong
2013-01-17
Chemical-looping combustion (CLC) is a novel and promising technology for power generation with inherent CO2 capture. Currently, almost all of the research has been focused on developing CLC-based interconnected fluidized-bed reactors. In this two-part series, a new rotary reactor concept for gas-fueled CLC is proposed and analyzed. In part 1, the detailed configuration of the rotary reactor is described. In the reactor, a solid wheel rotates between the fuel and air streams at the reactor inlet and exit. Two purging sectors are used to avoid the mixing between the fuel stream and the air stream. The rotary wheel consists of a large number of channels with copper oxide coated on the inner surface of the channels. The support material is boron nitride, which has high specific heat and thermal conductivity. Gas flows through the reactor at elevated pressure, and it is heated to a high temperature by fuel combustion. Typical design parameters for a thermal capacity of 1 MW have been proposed, and a simplified model is developed to predict the performances of the reactor. The potential drawbacks of the rotary reactor are also discussed. © 2012 American Chemical Society.
SATL MODEL LESSON IN CHEMICAL KINETICS
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Department of Chemistry, The Federal Urdu University of Arts, Science and ... are several strategies, through which teaching and learning of scientific subjects in ... the linear relationships among various factors involved in chemical kinetics.
Innovative first order elimination kinetics working model for easy learning
Navin Budania
2016-06-01
Conclusions: First order elimination kinetics is easily understood with the help of above working model. More and more working models could be developed for teaching difficult topics. [Int J Basic Clin Pharmacol 2016; 5(3.000: 862-864
Magalhaes, Mardson Alencar de Sa; Lira, Carlos Alberto Brayner de Oliveira; Silva, Mario Augusto Bezerra da, E-mail: cabol@ufpe.b [Universidade Federal de Pernambuco (DEN/UFPE), Recife, PE (Brazil). Dept. de Energia Nuclear; Lima, Fernando Roberto de Andrade, E-mail: falima@cnen.gov.b [Centro Regional de Ciencias Nucleares (CRCN-NE/CNEN-PE), Recife, PE (Brazil)
2011-07-01
The IRIS project has significantly advanced in the last few years in response to a demand for a new generation reactor, that could fulfill the essential requirements for a future nuclear power plant: better economics, safety-by-design, low proliferation risk and environmental sustainability. IRIS reactor is a integral type PWR in which all primary components are arranged inside the pressure vessel. This configuration involves important changes in relation to a conventional PWR. These changes require several studies to comply with the safe operational limits for the reactor. In this paper, a study has been conducted to develop a dynamic model (named MODIRIS) for transient analysis, implemented in the MATLAB'S software SIMULINK, allowing the analysis of IRIS behavior by considering the neutron point kinetics for power production. The methodology is based on generating a set of differential equations of neutronic and thermal-hydraulic balances which describes the dynamics of the primary circuit, as well as a set of differential equations describing the dynamics of secondary circuit. The equations and initialization parameters at full power were into the SIMULINK and the code was validated by the confrontation with RELAP simulations for a transient of feedwater reduction in the steam generators. (author)
VIPRE modeling of VVER-1000 reactor core for DNB analyses
Sung, Y.; Nguyen, Q. [Westinghouse Electric Corporation, Pittsburgh, PA (United States); Cizek, J. [Nuclear Research Institute, Prague, (Czech Republic)
1995-09-01
Based on the one-pass modeling approach, the hot channels and the VVER-1000 reactor core can be modeled in 30 channels for DNB analyses using the VIPRE-01/MOD02 (VIPRE) code (VIPRE is owned by Electric Power Research Institute, Palo Alto, California). The VIPRE one-pass model does not compromise any accuracy in the hot channel local fluid conditions. Extensive qualifications include sensitivity studies of radial noding and crossflow parameters and comparisons with the results from THINC and CALOPEA subchannel codes. The qualifications confirm that the VIPRE code with the Westinghouse modeling method provides good computational performance and accuracy for VVER-1000 DNB analyses.
MODELLING OF BACTERIAL SULPHATE REDUCTION IN ANAEROBIC PONDS : KINETIC INVESTIGATIONS
Harerimana, Casimir; Vasel, Jean-Luc; Jupsin, Hugues; Ouali, Amira
2011-01-01
The aim of the study was first to develop a simple and practical model of anaerobic digestion including sulphate-reduction in anaerobic ponds. The basic microbiology of our model consists of three steps, namely, acidogenesis, methanogenesis, and sulphate reduction. This model includes multiple reaction stoichiometry and substrate utilization kinetics. The second aim was to determine some kinetic parameters associated with this model. The values of these parameters for sulfidogenic bacteria ar...
Barnett, Brandon R; Evans, Alexandra L; Roberts, Courtney C; Fritsch, Joseph M
2011-01-01
Tetrakis-(4-sulfonatophenyl)porphyrin cobalt was identified as a highly-active reductive dechlorination catalyst for chlorinated ethylenes. Through batch reactor kinetic studies, degradation of chlorinated ethylenes proceeded in a step-wise fashion with the sequential replacement of Cl by H. For perchloroethylene (PCE) and trichloroethylene (TCE), the dechlorination products were quantified and the C₂ mass was accounted for. Degradation of the chlorinated ethylenes was found to be first-order in substrate. Dechlorination trials with increasing catalyst concentration showed a linearly increasing pseudo first-order rate constant which yielded rate laws for PCE and TCE degradation that are first-order in catalyst. The dechlorination activity of this catalyst was compared to that of another water-soluble cobalt porphyrin under the same reaction conditions and found to be comparable for PCE and TCE. Copyright © 2010 Elsevier Ltd. All rights reserved.
A kinetic model for the penicillin biosynthetic pathway in
Nielsen, Jens; Jørgensen, Henrik
1996-01-01
A kinetic model for the first two steps in the penicillin biosynthetic pathway, i.e. the ACV synthetase (ACVS) and the isopenicillin N synthetase (IPNS) is proposed. The model is based on Michaelis-Menten type kinetics with non-competitive inhibition of the ACVS by ACV, and competitive inhibition...... of the IPNS by glutathione. The model predicted flux through the pathway corresponds well with the measured rate of penicillin biosynthesis. From the kinetic model the elasticity coefficients and the flux control coefficients are calculated throughout a fed-batch cultivation, and it is found...
Kundu, Pradyut; Debsarkar, Anupam; Mukherjee, Somnath
2013-01-01
Slaughterhouse wastewater contains diluted blood, protein, fat, and suspended solids, as a result the organic and nutrient concentration in this wastewater is vary high and the residues are partially solubilized, leading to a highly contaminating effect in riverbeds and other water bodies if the same is let off untreated. The performance of a laboratory-scale Sequencing Batch Reactor (SBR) has been investigated in aerobic-anoxic sequential mode for simultaneous removal of organic carbon and nitrogen from slaughterhouse wastewater. The reactor was operated under three different variations of aerobic-anoxic sequence, namely, (4+4), (5+3), and (3+5) hr. of total react period with two different sets of influent soluble COD (SCOD) and ammonia nitrogen (NH4(+)-N) level 1000 ± 50 mg/L, and 90 ± 10 mg/L, 1000 ± 50 mg/L and 180 ± 10 mg/L, respectively. It was observed that from 86 to 95% of SCOD removal is accomplished at the end of 8.0 hr of total react period. In case of (4+4) aerobic-anoxic operating cycle, a reasonable degree of nitrification 90.12 and 74.75% corresponding to initial NH4(+)-N value of 96.58 and 176.85 mg/L, respectively, were achieved. The biokinetic coefficients (k, K(s), Y, k(d)) were also determined for performance evaluation of SBR for scaling full-scale reactor in future operation.
Designing visual displays and system models for safe reactor operations
Brown-VanHoozer, S.A.
1995-12-31
The material presented in this paper is based on two studies involving the design of visual displays and the user`s prospective model of a system. The studies involve a methodology known as Neuro-Linguistic Programming and its use in expanding design choices from the operator`s perspective image. The contents of this paper focuses on the studies and how they are applicable to the safety of operating reactors.
Sun, Jing; Dai, Xiaohu; Wang, Qilin; Pan, Yuting; Ni, Bing-Jie
2016-10-01
In this work, a mathematical model based on growth kinetics of microorganisms and substrates transportation through biofilms was developed to describe methane production and sulfate reduction with ethanol being a key electron donor. The model was calibrated and validated using experimental data from two case studies conducted in granule-based Upflow Anaerobic Sludge Blanket reactors. The results suggest that the developed model could satisfactorily describe methane and sulfide productions as well as ethanol and sulfate removals in both systems. The modeling results reveal a stratified distribution of methanogenic archaea, sulfate-reducing bacteria and fermentative bacteria in the anaerobic granular sludge and the relative abundances of these microorganisms vary with substrate concentrations. It also indicates sulfate-reducing bacteria can successfully outcompete fermentative bacteria for ethanol utilization when COD/SO42‑ ratio reaches 0.5. Model simulation suggests that an optimal granule diameter for the maximum methane production efficiency can be achieved while the sulfate reduction efficiency is not significantly affected by variation in granule size. It also indicates that the methane production and sulfate reduction can be affected by ethanol and sulfate loading rates, and the microbial community development stage in the reactor, which provided comprehensive insights into the system for its practical operation.
Vargas, Rubem Mario Figueiro [Pontificia Univ. Catolica do Rio Grande do Sul, Porto Alegre, RS (Brazil). Faculdade de Engenharia. Dept. de Engenharia Quimica]. E-mail: rvargas@pucrs.br; Vilhena, Marco Tullio de [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Inst. de Matematica]. E-mail: vilhena@mat.ufrgs.br; Cardona, Augusto Vieira [Pontificia Univ. Catolica do Rio Grande do Sul, Porto Alegre, RS (Brazil). Faculdade de Matematica]. E-mail: acardona@pucrs.br
2005-07-01
The decomposition method is a mathematical technique, usually, applied to solve nonlinear problems, but can be an effective procedure for analytical solution of linear problems presenting advantages when compared with others techniques. In this work, an analytical solution for the nuclear reactor point-kinetics equations is developed using the decomposition method. (author)
Javad Azarhoosh, Mohammad; Halladj, Rouein; Askari, Sima
2017-10-01
In this study, a new kinetic model for methanol to light olefins (MTO) reactions over a hierarchical SAPO-34 catalyst using the Langmuir–Hinshelwood–Hougen–Watson (LHHW) mechanism was presented and the kinetic parameters was obtained using a genetic algorithm (GA) and genetic programming (GP). Several kinetic models for the MTO reactions have been presented. However, due to the complexity of the reactions, most reactions are considered lumped and elementary, which cannot be deemed a completely accurate kinetic model of the process. Therefore, in this study, the LHHW mechanism is presented as kinetic models of MTO reactions. Because of the non-linearity of the kinetic models and existence of many local optimal points, evolutionary algorithms (GA and GP) are used in this study to estimate the kinetic parameters in the rate equations. Via the simultaneous connection of the code related to modelling the reactor and the GA and GP codes in the MATLAB R2013a software, optimization of the kinetic models parameters was performed such that the least difference between the results from the kinetic models and experiential results was obtained and the best kinetic parameters of MTO process reactions were achieved. A comparison of the results from the model with experiential results showed that the present model possesses good accuracy.
Azarhoosh, Mohammad Javad; Halladj, Rouein; Askari, Sima
2017-10-25
In this study, a new kinetic model for methanol to light olefins (MTO) reactions over a hierarchical SAPO-34 catalyst using the Langmuir-Hinshelwood-Hougen-Watson (LHHW) mechanism was presented and the kinetic parameters was obtained using a genetic algorithm (GA) and genetic programming (GP). Several kinetic models for the MTO reactions have been presented. However, due to the complexity of the reactions, most reactions are considered lumped and elementary, which cannot be deemed a completely accurate kinetic model of the process. Therefore, in this study, the LHHW mechanism is presented as kinetic models of MTO reactions. Because of the non-linearity of the kinetic models and existence of many local optimal points, evolutionary algorithms (GA and GP) are used in this study to estimate the kinetic parameters in the rate equations. Via the simultaneous connection of the code related to modelling the reactor and the GA and GP codes in the MATLAB R2013a software, optimization of the kinetic models parameters was performed such that the least difference between the results from the kinetic models and experiential results was obtained and the best kinetic parameters of MTO process reactions were achieved. A comparison of the results from the model with experiential results showed that the present model possesses good accuracy.
Lim, J X; Vadivelu, V M
2014-12-15
A sequencing batch reactor (SBR) with a working volume of 8 L and an exchange ratio of 25% was used to enrich biomass for the treatment of the anaerobically treated low pH palm oil mill effluent (POME). The influent concentration was stepwise increased from 5000 ± 500 mg COD/L to 11,500 ± 500 mg COD/L. The performance of the reactor was monitored at different organic loading rates (OLRs). It was found that approximately 90% of the COD content of the POME wastewater was successfully removed regardless of the OLR applied to the SBR. Cycle studies of the SBR show that the oxygen uptake by the biomass while there is no COD reduction may be due to the oxidation of the storage product by the biomass. Further, the growth kinetic parameters of the biomass were determined in batch experiments using respirometer. The maximum specific growth rate (μmax) was estimated to be 1.143 day(-1) while the half saturation constant (Ks) with respect to COD was determined to be 0.429 g COD/L. The decay coefficient (bD) and biomass yield (Y) were found to be 0.131 day(-1) and 0.272 mg biomass/mg COD consumed, respectively.
Kinetic models in spin chemistry. 1. The hyperfine interaction
Mojaza, M.; Pedersen, J. B.
2012-01-01
Kinetic models for quantum systems are quite popular due to their simplicity, although they are difficult to justify. We show that the transformation from quantum to kinetic description can be done exactly for the hyperfine interaction of one nuclei with arbitrary spin; more spins are described w...
Modeling the kinetics of essential oil hydrodistillation from plant materials
Milojević Svetomir Ž.
2013-01-01
Full Text Available The present work deals with modeling the kinetics of essential oils extraction from plant materials by water and steam distillation. The experimental data were obtained by studying the hydrodistillation kinetics of essential oil from juniper berries. The literature data on the kinetics of essential oils hydrodistillation from different plant materials were also included into the modeling. A physical model based on simultaneous washing and diffusion of essential oil from plant materials were developed to describe the kinetics of essential oils hydrodistillation, and two other simpler models were derived from this physical model assuming either instantaneous washing followed by diffusion or diffusion with no washing (i.e. the first-order kinetics. The main goal was to compare these models and suggest the optimum ones for water and steam distillation and for different plant materials. All three models described well the experimental kinetic data on water distillation irrespective of the type of distillation equipment and its scale, the type of plant materials and the operational conditions. The most applicable one is the model involving simultaneous washing and diffusion of the essential oil. However, this model was generally inapplicable for steam distillation of essential oils, except for juniper berries. For this hydrodistillation technique, the pseudo first-order model was shown to be the best one. In a few cases, a variation of the essential oil yield with time was observed to be sigmoidal and was modeled by the Boltzmann sigmoid function.
Antonio Tripodi
2017-05-01
Full Text Available Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimization. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and independently calculate thermodynamic and kinetic parameters. Different case studies support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g., ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway and the relative available kinetic scheme. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene. In this case, lumped kinetic schemes completely fail the description of process behavior. Thus, in this case, more detailed—e.g., microkinetic—schemes should be available to implement into the simulator. However, the correct definition of all the kinetic data when complex microkinetic mechanisms are used, often leads to unreliable, highly correlated parameters. In such cases, greater effort to independently estimate some relevant kinetic/thermodynamic data through Density Functional Theory (DFT/ab initio methods may be helpful to improve process description.
Once-through CANDU reactor models for the ORIGEN2 computer code
Croff, A.G.; Bjerke, M.A.
1980-11-01
Reactor physics calculations have led to the development of two CANDU reactor models for the ORIGEN2 computer code. The model CANDUs are based on (1) the existing once-through fuel cycle with feed comprised of natural uranium and (2) a projected slightly enriched (1.2 wt % /sup 235/U) fuel cycle. The reactor models are based on cross sections taken directly from the reactor physics codes. Descriptions of the reactor models, as well as values for the ORIGEN2 flux parameters THERM, RES, and FAST, are given.
Chen, Jianbiao; Fan, Xiaotian; Jiang, Bo; Mu, Lin; Yao, Pikai; Yin, Hongchao; Song, Xigeng
2015-09-01
Pyrolysis characteristics of four distinct oil-plant wastes were investigated using TGA and fixed-bed reactor coupled with GC. TGA experiments showed that the pyrolysis behaviors were related to biomass species and heating rates. As the heating rate increased, TG and DTG curves shifted to the higher temperatures, and the comprehensive devolatilization index obviously increased. The remaining chars from TGA experiments were higher than those obtained from the fixed-bed experiments. The crack of tars at high temperatures enhanced the formation of non-condensable gases. During the pyrolysis, C-O and CO2 were the major gases. Chars FTIR showed that the functional groups of O-H, C-H(n), C=O, C-O, and C-C gradually disappeared from 400 °C on. The kinetic parameters were calculated by Coats-Redfern approach. The results manifested that the most appropriate pyrolysis mechanisms were the order reaction models. The existence of kinetic compensation effect was evident.
Optical modeling of nickel-base alloys oxidized in pressurized water reactor
Clair, A. [Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Universite de Bourgogne, 9 avenue Alain Savary, BP 47870, 21078 Dijon cedex (France); Foucault, M.; Calonne, O. [Areva ANP, Centre Technique Departement Corrosion-Chimie, 30 Bd de l' industrie, BP 181, 71205 Le Creusot (France); Finot, E., E-mail: Eric.Finot@u-bourgogne.fr [Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS, Universite de Bourgogne, 9 avenue Alain Savary, BP 47870, 21078 Dijon cedex (France)
2012-10-01
The knowledge of the aging process involved in the primary water of pressurized water reactor entails investigating a mixed growth mechanism in the corrosion of nickel-base alloys. A mixed growth induces an anionic inner oxide and a cationic diffusion parallel to a dissolution-precipitation process forms the outer zone. The in situ monitoring of the oxidation kinetics requires the modeling of the oxide layer stratification with the full knowledge of the optical constants related to each component. Here, we report the dielectric constants of the alloys 600 and 690 measured by spectroscopic ellipsometry and fitted to a Drude-Lorentz model. A robust optical stratification model was determined using focused ion beam cross-section of thin foils examined by transmission electron microscopy. Dielectric constants of the inner oxide layer depleted in chromium were assimilated to those of the nickel thin film. The optical constants of both the spinels and extern layer were determined. - Highlights: Black-Right-Pointing-Pointer Spectroscopic ellipsometry of Ni-base alloy oxidation in pressurized water reactor Black-Right-Pointing-Pointer Measurements of the dielectric constants of the alloys Black-Right-Pointing-Pointer Optical simulation of the mixed oxidation process using a three stack model Black-Right-Pointing-Pointer Scattered crystallites cationic outer layer; linear Ni-gradient bottom layer Black-Right-Pointing-Pointer Determination of the refractive index of the spinel and the Cr{sub 2}O{sub 3} layers.
Kinetic derivation of a Hamilton-Jacobi traffic flow model
Borsche, Raul; Kimathi, Mark
2012-01-01
Kinetic models for vehicular traffic are reviewed and considered from the point of view of deriving macroscopic equations. A derivation of the associated macroscopic traffic flow equations leads to different types of equations: in certain situations modified Aw-Rascle equations are obtained. On the other hand, for several choices of kinetic parameters new Hamilton-Jacobi type traffic equations are found. Associated microscopic models are discussed and numerical experiments are presented discussing several situations for highway traffic and comparing the different models.
Azócar, Laura; Navia, Rodrigo; Beroiz, Leticia; Jeison, David; Ciudad, Gustavo
2014-09-25
Enzymatic biodiesel production kinetics under previously optimized conditions were investigated. Waste frying oil (WFO) was used as the raw material, Novozym 435 as catalyst, methanol as acyl acceptor and tert-butanol as co-solvent. To investigate pure transesterification kinetics improving product properties, 3Å molecular sieves were incorporated into the reaction to provide an anhydrous medium avoiding the side reactions of hydrolysis and esterification. The effects of either WFO or methanol on the reaction rate were analyzed separately. The reaction was described by a Ping Pong mechanism and competitive inhibition by methanol. The results obtained in the kinetics study were applied in the operation of a semi-continuous reactor for biodiesel production. The operational conditions of each reaction cycle were: methanol-to-oil ratio 8/1 (mol/mol), 15% (wt) Novozym 435, 0.75% (v/v) of tert-butanol, 44.5°C, 200 rpm and 4h of reaction time. The enzymes were successively reused by remaining in the reactor during all the cycles. Under these conditions, biodiesel production yields higher than 80% over 7 reaction cycles were observed. Both the kinetics study and the reactor operation showed that Novozym 435 was not inhibited at high methanol concentrations and that the kinetics of the proposed enzymatic process could be comparable to the conventional chemical process.
Mathematical modeling of a three-phase trickle bed reactor
J. D. Silva
2012-09-01
Full Text Available The transient behavior in a three-phase trickle bed reactor system (N2/H2O-KCl/activated carbon, 298 K, 1.01 bar was evaluated using a dynamic tracer method. The system operated with liquid and gas phases flowing downward with constant gas flow Q G = 2.50 x 10-6 m³ s-1 and the liquid phase flow (Q L varying in the range from 4.25x10-6 m³ s-1 to 0.50x10-6 m³ s-1. The evolution of the KCl concentration in the aqueous liquid phase was measured at the outlet of the reactor in response to the concentration increase at reactor inlet. A mathematical model was formulated and the solutions of the equations fitted to the measured tracer concentrations. The order of magnitude of the axial dispersion, liquid-solid mass transfer and partial wetting efficiency coefficients were estimated based on a numerical optimization procedure where the initial values of these coefficients, obtained by empirical correlations, were modified by comparing experimental and calculated tracer concentrations. The final optimized values of the coefficients were calculated by the minimization of a quadratic objective function. Three correlations were proposed to estimate the parameters values under the conditions employed. By comparing experimental and predicted tracer concentration step evolutions under different operating conditions the model was validated.
An Axial Dispersion Model for Evaporating Bubble Column Reactor
谢刚; 李希
2004-01-01
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.
Oxidation pathways for ozonation of azo dyes in a semi-batch reactor: a kinetic parameters approach.
Lopez, A; Benbelkacem, H; Pic, J S; Debellefontaine, H
2004-03-01
In this study ozone and the H2O2/O3 oxidation system are used to decolorize aqueous solutions of Orange II (Or-II) and Acid Red 27 (AR-27). Investigations are carried out in a semi-batch bubble column reactor. A system of series-parallel reactions is proposed to describe the mechanism of dye oxidation. The stoichiometric ratio for the first reaction is found to be 1 mol dye per mol O3, while the overall ozone demand for both reactions one and two is found to be 5 and 6 moles for Or-II and AR-27 respectively. Molecular and radical kinetics are compared: a radical scavenger, t-butanol, can be added to ensure only the molecular reaction of ozone, or hydrogen peroxide can be supplied through a peristaltic pump, to initiate radical reactivity. Results reveal that colour removal is ensured by direct ozone attack. For both dyes, TOC removal efficiencies of 50 - 60 % are obtained by the action of the hydroxyl free radical. However, this is not improved by addition of H2O2, thus demonstrating that organic species alone ensure HO degrees radical production during ozonation. Both the mass transfer and the ozone reactivity with the dyes are considered to evaluate the kinetic parameters for the molecular pathway.
Enzyme hydrolysis of plasma proteins in a CSTR ultrafiltration reactor: Performances and modeling.
Bressollier, P; Petit, J M; Julien, R
1988-05-01
By investigating the effects of four operating variables-volume (V), Ultrafiltration flux (J), enzyme concentration (E), and substrate concentration (S)-on capacity (K) and conversion rate (epsilon) of a hollow fiber CSTR, the performances of the CSTR and the kinetic constants of the reaction were determined. A model which takes into account the course of fractional conversion (X) according to the modified space-time parameter, tau (integrated form of V, J, S, and E), was devised by employing the relationship to integrate the equation for the reaction rate of the CSTR and the expression of the modified space time. Correlation of this model and the experimentally obtained results demonstrates that the characteristics for an ultrafiltration membrane reactor for enzymatic hydrolysis by alcalase of plasma proteins are close to those of an ideal CSTR. Optimal scaling up, however, remains dependent on the compromise which may be obtained between capacity and the conversion rate.
Advanced Computational Modeling of Vapor Deposition in a High-Pressure Reactor
Cardelino, Beatriz H.; Moore, Craig E.; McCall, Sonya D.; Cardelino, Carlos A.; Dietz, Nikolaus; Bachmann, Klaus
2004-01-01
In search of novel approaches to produce new materials for electro-optic technologies, advances have been achieved in the development of computer models for vapor deposition reactors in space. Numerical simulations are invaluable tools for costly and difficult processes, such as those experiments designed for high pressures and microgravity conditions. Indium nitride is a candidate compound for high-speed laser and photo diodes for optical communication system, as well as for semiconductor lasers operating into the blue and ultraviolet regions. But InN and other nitride compounds exhibit large thermal decomposition at its optimum growth temperature. In addition, epitaxy at lower temperatures and subatmospheric pressures incorporates indium droplets into the InN films. However, surface stabilization data indicate that InN could be grown at 900 K in high nitrogen pressures, and microgravity could provide laminar flow conditions. Numerical models for chemical vapor deposition have been developed, coupling complex chemical kinetics with fluid dynamic properties.
Lumping procedure for a kinetic model of catalytic naphtha reforming
H. M. Arani
2009-12-01
Full Text Available A lumping procedure is developed for obtaining kinetic and thermodynamic parameters of catalytic naphtha reforming. All kinetic and deactivation parameters are estimated from industrial data and thermodynamic parameters are calculated from derived mathematical expressions. The proposed model contains 17 lumps that include the C6 to C8+ hydrocarbon range and 15 reaction pathways. Hougen-Watson Langmuir-Hinshelwood type reaction rate expressions are used for kinetic simulation of catalytic reactions. The kinetic parameters are benchmarked with several sets of plant data and estimated by the SQP optimization method. After calculation of deactivation and kinetic parameters, plant data are compared with model predictions and only minor deviations between experimental and calculated data are generally observed.
Elewuwa, Francis A.; Makkawi, Yassir T.
2015-01-01
This study presents a computational fluid dynamic (CFD) study of Dimethyl Ether steam reforming (DME-SR) in a large scale Circulating Fluidized Bed (CFB) reactor. The CFD model is based on Eulerian-Eulerian dispersed flow and solved using commercial software (ANSYS FLUENT). The DME-SR reactions scheme and kinetics in the presence of a bifunctional catalyst of CuO/ZnO/Al2O3+ZSM-5 were incorporated in the model using in-house developed user-defined function. The model was validated by comparing...
Modelling atypical CYP3A4 kinetics: principles and pragmatism.
Houston, J Brian; Galetin, Aleksandra
2005-01-15
The Michaelis-Menten model, and the existence of a single active site for the interaction of substrate with drug metabolizing enzyme, adequately describes a substantial number of in vitro metabolite kinetic data sets for both clearance and inhibition determination. However, in an increasing number of cases (involving most notably, but not exclusively, CYP3A4), atypical kinetic features are observed, e.g., auto- and heteroactivation; partial, cooperative, and substrate inhibition; concentration-dependent effector responses (activation/inhibition); limited substrate substitution and inhibitory reciprocity necessitating sub-group classification. The phenomena listed above cannot be readily interpreted using single active site models and the literature indicates that three types of approaches have been adopted. First the 'nai ve' approach of using the Michaelis-Menten model regardless of the kinetic behaviour, second the 'empirical' approach (e.g., employing the Hill or uncompetitive inhibition equations to model homotropic phenomena of sigmoidicity and substrate inhibition, respectively) and finally, the 'mechanistic' approach. The later includes multisite kinetic models derived using the same rapid equilibrium/steady-state assumptions as the single-site model. These models indicate that 2 or 3 binding sites exist for a given CYP3A4 substrate and/or effector. Multisite kinetic models share common features, depending on the substrate kinetics and the nature of the effector response observed in vitro, which allow a generic model to be proposed. Thus although more complex than the other two approaches, they show more utility and can be comprehensively applied in relatively simple versions that can be readily generated from generic model. Multisite kinetic features, observed in isolated hepatocytes as well as in microsomes from hepatic tissue and heterologous expression systems, may be evident in substrate depletion-time profiles as well as in metabolite formation rates
Trigonometric Fourier-series solutions of the point reactor kinetics equations
Hamada, Yasser Mohamed, E-mail: yaser_abdelsatar@ci.suez.edu.eg
2015-01-15
Highlights: • A new method based on Fourier series expansion is introduced. • The method provides accurate approximations to the point kinetics equations. • Vandermonde matrix is used to determine the coefficients of the Fourier series. • A new formula is introduced to determine the inverse of the Vandermonde matrix. • The obtained results agree well with those obtained with other conventional codes. - Abstract: In this paper, a new method based on the Fourier series is introduced to obtain approximate solutions to the systems of the point kinetics equations. These systems are stiff involving equations with slowly and rapidly varying components. They are solved numerically using Fourier series expansion over a partition of the total time interval. Approximate solution requires determining the series coefficients over each time step in that partition. These coefficients are determined using the high order derivatives of the dependent variables at the beginning of the time step introducing a system of linear algebraic equations to be solved at each step. The obtained algebraic system is similar to the Vandermonde system. Evaluation of the inverse of the Vandermonde matrix is required to determine the coefficients of the Fourier series. Because the obtained Vandermonde matrix has a special structure, due to the properties of the sine and cosine functions, a new formula is introduced to determine its inverse using standard computations. The new method solves the general linear and non-linear kinetics problems with six groups of delayed neutrons. The validity of the algorithm is tested with five different types of reactivities including step reactivity insertion, ramp input, oscillatory reactivity changes, a reactivity as a function of the neutron density and finally temperature feedback reactivity. Comparisons are made with analytical and conventional numerical methods used to solve the point kinetics equations. The results confirm the theoretical analysis
Hdr reactor containment fire modeling with Br12
Rockett, J.A.; Keski-Rahkonen, O.; Heikkilae, L.
1992-01-01
Fire tests at the German test reactor, HDR, were simulated using a Japanese zone model code, BRI2. Eight and ten room models of the containment building were developed. Critical phenomena occurring during simulation were explored. BRI2 can be used for this type of work but care must be exercised where a side wind increases entrainment by the fire plume. Horizontal vents were described by effective vertical vents. The effect of location of the vent to the ambient was found critical during severely oxygen limited burning. (Copyright (c) Valtion teknillinen tutkimuskeskus (VTT) 1992.)
Modeling Biodegradation Kinetics on Benzene and Toluene and Their Mixture
Aparecido N. Módenes
2007-10-01
Full Text Available The objective of this work was to model the biodegradation kinetics of toxic compounds toluene and benzene as pure substrates and in a mixture. As a control, Monod and Andrews models were used. To predict substrates interactions, more sophisticated models of inhibition and competition, and SKIP (sum kinetics interactions parameters model were applied. The models evaluation was performed based on the experimental data from Pseudomonas putida F1 activities published in the literature. In parameter identification procedure, the global method of particle swarm optimization (PSO was applied. The simulation results show that the better description of the biodegradation process of pure toxic substrate can be achieved by Andrews' model. The biodegradation process of a mixture of toxic substrates is modeled the best when modified competitive inhibition and SKIP models are used. The developed software can be used as a toolbox of a kinetics model catalogue of industrial wastewater treatment for process design and optimization.
High Flux Isotope Reactor system RELAP5 input model
Morris, D.G.; Wendel, M.W.
1993-01-01
A thermal-hydraulic computational model of the High Flux Isotope Reactor (HFIR) has been developed using the RELAP5 program. The purpose of the model is to provide a state-of-the art thermal-hydraulic simulation tool for analyzing selected hypothetical accident scenarios for a revised HFIR Safety Analysis Report (SAR). The model includes (1) a detailed representation of the reactor core and other vessel components, (2) three heat exchanger/pump cells, (3) pressurizing pumps and letdown valves, and (4) secondary coolant system (with less detail than the primary system). Data from HFIR operation, component tests, tests in facility mockups and the HFIR, HFIR specific experiments, and other pertinent experiments performed independent of HFIR were used to construct the model and validate it to the extent permitted by the data. The detailed version of the model has been used to simulate loss-of-coolant accidents (LOCAs), while the abbreviated version has been developed for the operational transients that allow use of a less detailed nodalization. Analysis of station blackout with core long-term decay heat removal via natural convection has been performed using the core and vessel portions of the detailed model.
Biomass torrefaction: modeling of volatile and solid product evolution kinetics.
Bates, Richard B; Ghoniem, Ahmed F
2012-11-01
The aim of this work is the development of a kinetics model for the evolution of the volatile and solid product composition during torrefaction conditions between 200 and 300°C. Coupled to an existing two step solid mass loss kinetics mechanism, this model describes the volatile release kinetics in terms of a set of identifiable chemical components, permitting the solid product composition to be estimated by mass conservation. Results show that most of the volatiles released during the first stage include highly oxygenated species such as water, acetic acid, and carbon dioxide, while volatiles released during the second step are composed primarily of lactic acid, methanol, and acetic acid. This kinetics model will be used in the development of a model to describe reaction energy balance and heat release dynamics.
Kinetic, equilibrium and thermodynamic modelling of the sorption of ...
Kinetic, equilibrium and thermodynamic modelling of the sorption of metals ... Batch sorption studies were conducted to assess the potential of a ... negative Ea values, indicating their preference to bind to low-energy sites. ... Article Metrics.
Jellium-with-gap model applied to semilocal kinetic functionals
Constantin, Lucian A.; Fabiano, Eduardo; Śmiga, Szymon; Della Sala, Fabio
2017-03-01
We investigate a highly nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the static linear response theory and the simplest semilocal model for the local band gap, we derive a nonempirical generalized gradient approximation (GGA) of the kinetic energy. This GGA kinetic-energy functional is remarkably accurate for the description of weakly interacting molecular systems within the subsystem formulation of density functional theory.
Modeling of a three-phase reactor for bitumen-derived gas oil hydrotreating
Chacon, R.; Canale, A.; Bouza, A. [Departamento de Termodinamica y Fenomenos de Transporte. Universidad Simon Bolivar, Caracas (Venezuela, Bolivarian Republic of); Sanchez, Y. [Departamento de Procesos y Sistemas. Universidad Simon Bolivar (Venezuela, Bolivarian Republic of)
2012-01-15
A three-phase reactor model for describing the hydrotreating reactions of bitumen-derived gas oil was developed. The model incorporates the mass-transfer resistance at the gas-liquid and liquid-solid interfaces and a kinetic rate expression based on a Langmuir-Hinshelwood-type model. We derived three correlations for determining the solubility of hydrogen (H{sub 2}), hydrogen sulfide (H{sub 2}S) and ammonia (NH{sub 3}) in hydrocarbon mixtures and the calculation of the catalyst effectiveness factor was included. Experimental data taken from the literature were used to determine the kinetic parameters (stoichiometric coefficients, reaction orders, reaction rate and adsorption constants for hydrodesulfuration (HDS) and hydrodenitrogenation (HDN)) and to validate the model under various operating conditions. Finally, we studied the effect of operating conditions such as pressure, temperature, LHSV, H{sub 2}/feed ratio and the inhibiting effect of H{sub 2}S on HDS and NH{sub 3} on HDN. (author)
Kinetics of Cyclohexanone Ammoximation over Titanium Silicate Molecular Sieves
李永祥; 吴巍; 闵恩泽
2005-01-01
An intrinsic kinetics of cyclohexanone ammoximation in the liquid phase over titanium silicate molecular sieves is investigated in an isothermal slurry reactor at different initial reactant concentrations, catalyst loading,and reaction temperature. The rate equations are developed by analyzing data of kinetic measurements. More than 10 side reactions were found. H202 decomposition reaction Inust be considered and other side reactions can be neglected in the kinetic modeling. The predicted values of reaction rates based on the kinetic models are almost consistent with experimental ones. The models have guidance to the selection of reactor types and they are useful to the design and operation of reactor used.
Kinetic modelling of a diesel-polluted clayey soil bioremediation process
Fernández, Engracia Lacasa; Merlo, Elena Moliterni [Chemical Engineering Department, Research Institute for Chemical and Environmental Technology (ITQUIMA), University of Castilla La Mancha, 13071 Ciudad Real (Spain); Mayor, Lourdes Rodríguez [National Institute for Hydrogen Research, C/Fernando el Santo, 13500 Puertollano (Spain); Camacho, José Villaseñor, E-mail: jose.villasenor@uclm.es [Chemical Engineering Department, Research Institute for Chemical and Environmental Technology (ITQUIMA), University of Castilla La Mancha, 13071 Ciudad Real (Spain)
2016-07-01
A mathematical model is proposed to describe a diesel-polluted clayey soil bioremediation process. The reaction system under study was considered a completely mixed closed batch reactor, which initially contacted a soil matrix polluted with diesel hydrocarbons, an aqueous liquid-specific culture medium and a microbial inoculation. The model coupled the mass transfer phenomena and the distribution of hydrocarbons among four phases (solid, S; water, A; non-aqueous liquid, NAPL; and air, V) with Monod kinetics. In the first step, the model simulating abiotic conditions was used to estimate only the mass transfer coefficients. In the second step, the model including both mass transfer and biodegradation phenomena was used to estimate the biological kinetic and stoichiometric parameters. In both situations, the model predictions were validated with experimental data that corresponded to previous research by the same authors. A correct fit between the model predictions and the experimental data was observed because the modelling curves captured the major trends for the diesel distribution in each phase. The model parameters were compared to different previously reported values found in the literature. Pearson correlation coefficients were used to show the reproducibility level of the model. - Highlights: • A mathematical model is proposed to describe a soil bioremediation process. • The model couples mass transfer phenomena among phases with biodegradation. • Model predictions were validated with previous data reported by the authors. • A correct fit and correlation coefficients were observed.
Kinetic models in industrial biotechnology - Improving cell factory performance.
Almquist, Joachim; Cvijovic, Marija; Hatzimanikatis, Vassily; Nielsen, Jens; Jirstrand, Mats
2014-07-01
An increasing number of industrial bioprocesses capitalize on living cells by using them as cell factories that convert sugars into chemicals. These processes range from the production of bulk chemicals in yeasts and bacteria to the synthesis of therapeutic proteins in mammalian cell lines. One of the tools in the continuous search for improved performance of such production systems is the development and application of mathematical models. To be of value for industrial biotechnology, mathematical models should be able to assist in the rational design of cell factory properties or in the production processes in which they are utilized. Kinetic models are particularly suitable towards this end because they are capable of representing the complex biochemistry of cells in a more complete way compared to most other types of models. They can, at least in principle, be used to in detail understand, predict, and evaluate the effects of adding, removing, or modifying molecular components of a cell factory and for supporting the design of the bioreactor or fermentation process. However, several challenges still remain before kinetic modeling will reach the degree of maturity required for routine application in industry. Here we review the current status of kinetic cell factory modeling. Emphasis is on modeling methodology concepts, including model network structure, kinetic rate expressions, parameter estimation, optimization methods, identifiability analysis, model reduction, and model validation, but several applications of kinetic models for the improvement of cell factories are also discussed.
An integral representation of functions in gas-kinetic models
Perepelitsa, Misha
2016-08-01
Motivated by the theory of kinetic models in gas dynamics, we obtain an integral representation of lower semicontinuous functions on {{{R}}^d,} {d≥1}. We use the representation to study the problem of compactness of a family of the solutions of the discrete time BGK model for the compressible Euler equations. We determine sufficient conditions for strong compactness of moments of kinetic densities, in terms of the measures from their integral representations.
Modeling and Experimental Studies of Mercury Oxidation and Adsorption in a Fixed-Bed Reactor
Buitrago, Paula A.; Morrill, Mike; Lighty, JoAnn S.; Silcox, Geoffrey D.
2009-06-15
This report presents experimental and modeling mercury oxidation and adsorption data. Fixed-bed and single-particle models of mercury adsorption were developed. The experimental data were obtained with two reactors: a 300-W, methane-fired, tubular, quartz-lined reactor for studying homogeneous oxidation reactions and a fixed-bed reactor, also of quartz, for studying heterogeneous reactions. The latter was attached to the exit of the former to provide realistic combustion gases. The fixed-bed reactor contained one gram of coconut-shell carbon and remained at a temperature of 150°C. All methane, air, SO_{2}, and halogen species were introduced through the burner to produce a radical pool representative of real combustion systems. A Tekran 2537A Analyzer coupled with a wet conditioning system provided speciated mercury concentrations. At 150°C and in the absence of HCl or HBr, the mercury uptake was about 20%. The addition of 50 ppm HCl caused complete capture of all elemental and oxidized mercury species. In the absence of halogens, SO_{2} increased the mercury adsorption efficiency to up to 30 percent. The extent of adsorption decreased with increasing SO_{2} concentration when halogens were present. Increasing the HCl concentration to 100 ppm lessened the effect of SO_{2}. The fixed-bed model incorporates Langmuir adsorption kinetics and was developed to predict adsorption of elemental mercury and the effect of multiple flue gas components. This model neglects intraparticle diffusional resistances and is only applicable to pulverized carbon sorbents. It roughly describes experimental data from the literature. The current version includes the ability to account for competitive adsorption between mercury, SO_{2}, and NO_{2}. The single particle model simulates in-flight sorbent capture of elemental mercury. This model was developed to include Langmuir and Freundlich isotherms, rate equations, sorbent feed rate, and
Plasma Reactors and Plasma Thrusters Modeling by Ar Complete Global Models
Chloe Berenguer
2012-01-01
Full Text Available A complete global model for argon was developed and adapted to plasma reactor and plasma thruster modeling. It takes into consideration ground level and excited Ar and Ar+ species and the reactor and thruster form factors. The electronic temperature, the species densities, and the ionization percentage, depending mainly on the pressure and the absorbed power, have been obtained and commented for various physical conditions.
Kinetic Modelling of Pesticidal Degradation and Microbial Growth in Soil
LIUDUO－SEN; WANGZONG－SHENG; 等
1994-01-01
This paper discusses such models for the degradation kinetics of pesticides in soil as the model expressing the degradation rate as a function of two varables:the pesticide concentration and the number of pesticide degrading microorganisms,the model expressing the pesticide concentration as explicit or implicit function of time ,and the model exprssing the pesticide loss rate constants as functions of temperature,These models may interpret the degradation curves with an inflection point.A Kinetic model describing the growth processes of microbial populations in a closed system is reported as well.
New mass loss kinetic model for thermal decomposition of biomass
无
2001-01-01
Based on non-isothermal experimental results for eight Chinese biomass species, a new kinetic model,named as the "pseudo bi-component separate-stage model (PBSM)", is developed in this note to describe the mass loss behavior of biomass thermal decomposition. This model gains an advantage over the commonly used "pseudo single-component overall model (PSOM)" and "pseudo multi-component overall model (PMOM)". By means of integral analysis it is indicated that the new model is suitable to describe the mass loss kinetics of wood and leaf samples under relatively low heating rates (e.g. 10°C/rin, used in this work).``
Nuclear reactor transient analysis via a quasi-static kinetics Monte Carlo method
Jo, YuGwon; Cho, Bumhee; Cho, Nam Zin
2015-12-01
The predictor-corrector quasi-static (PCQS) method is applied to the Monte Carlo (MC) calculation for reactor transient analysis. To solve the transient fixed-source problem of the PCQS method, fission source iteration is used and a linear approximation of fission source distributions during a macro-time step is introduced to provide delayed neutron source. The conventional particle-tracking procedure is modified to solve the transient fixed-source problem via MC calculation. The PCQS method with MC calculation is compared with the direct time-dependent method of characteristics (MOC) on a TWIGL two-group problem for verification of the computer code. Then, the results on a continuous-energy problem are presented.
Nuclear reactor transient analysis via a quasi-static kinetics Monte Carlo method
Jo, YuGwon; Cho, Bumhee; Cho, Nam Zin, E-mail: nzcho@kaist.ac.kr [Korea Advanced Institute of Science and Technology 291 Daehak-ro, Yuseong-gu, Daejeon, Korea 305-701 (Korea, Republic of)
2015-12-31
The predictor-corrector quasi-static (PCQS) method is applied to the Monte Carlo (MC) calculation for reactor transient analysis. To solve the transient fixed-source problem of the PCQS method, fission source iteration is used and a linear approximation of fission source distributions during a macro-time step is introduced to provide delayed neutron source. The conventional particle-tracking procedure is modified to solve the transient fixed-source problem via MC calculation. The PCQS method with MC calculation is compared with the direct time-dependent method of characteristics (MOC) on a TWIGL two-group problem for verification of the computer code. Then, the results on a continuous-energy problem are presented.
Wenzhen Chen
2013-01-01
Full Text Available The singularly perturbed method (SPM is proposed to obtain the analytical solution for the delayed supercritical process of nuclear reactor with temperature feedback and small step reactivity inserted. The relation between the reactivity and time is derived. Also, the neutron density (or power and the average density of delayed neutron precursors as the function of reactivity are presented. The variations of neutron density (or power and temperature with time are calculated and plotted and compared with those by accurate solution and other analytical methods. It is shown that the results by the SPM are valid and accurate in the large range and the SPM is simpler than those in the previous literature.
Hydrodesulfurization of light gas oil: Kinetic determination in a batch reactor
Skala Dejan U.
2002-01-01
Full Text Available The performed investigations were directed toward the analysis of the performance and activity of the fresh and regenerated Cyanamid HDS 20C catalyst in a laboratory batch reactor (2 dm3 for the HDS of the diesel fraction (light gas oil, LGO. Testing of the regenerated catalyst was performed with light gas oil (LGO of different characteristics. The determined values of the reaction rate constant were compared to some published data in the literature for the HDS of specific sulfur compounds as well as the values of the activation energy. The rates of deactivation of the fresh and regenerated catalyst actually existed compared to some other results recently published in the literature. However, such an observed differences were not sufficient to derive a relation which could be used for the determination of the rate of catalyst deactivation.
A comprehensive experimental and kinetic modeling study of n -propylbenzene combustion
Yuan, Wenhao
2017-09-05
This work presents a comprehensive experimental and kinetic modeling study on the combustion of n-propylbenzene. Flow reactor pyrolysis of n-propylbenzene at 0.04, 0.2 and 1 atm and laminar premixed flames of n-propylbenzene at 0.04 atm with equivalence ratios of 0.75 and 1.00 were investigated with synchrotron vacuum ultraviolet photoionization mass spectrometry. Jet stirred reactor (JSR) oxidation of n-propylbenzene at 10 atm with equivalence ratios of 0.5, 1.0, 1.5 and 2.0 was investigated with gas chromatography. A detailed kinetic model for n-propylbenzene combustion with 340 species and 2069 reactions was developed and validated against the data measured in this work. Model analyses such as rate of production analysis and sensitivity analysis were also performed to reveal the key pathways in the consumption of fuel and formation of polycyclic aromatic hydrocarbons (PAHs). The analysis results demonstrate that the benzylic Csingle bondC bond dissociation reaction is crucial for the decomposition of n-propylbenzene in the pyrolysis and rich flame. Low temperature oxidation reactions play important roles in the high pressure JSR oxidation of n-propylbenzene. In addition, the formation pathways of PAHs are strongly related to the fuel structure, especially for the formation of bicyclic PAHs such as indene and naphthalene. Furthermore, the present model was also validated against previous experimental data of n-propylbenzene combustion under a wide range of conditions, including ignition delay times, laminar flame speeds, extinction strain rates, speciation profiles in atmospheric pressure JSR oxidation, flow reactor oxidation and high pressure shock tube pyrolysis and oxidation.
Trubetskaya, Anna; Jensen, Anker Degn
A non-isothermal one-dimensional model has been developed to describe biomass pyrolysis at fast heating rate (600-104 Ks-1), high temperatures (up to 1500C) and is valid for different biomass particle sizes (char. The model...... heatingrates. The predicted results by one-dimensional model are in agreement with the experimental work, and emphasize a keyrole of intra-particle heat conduction in biomass particles > 0.45 mm.The potassium influence on the char yield was implemented in the model based on the experimental results in the wire...... obtained in the wire mesh and drop tube reactors. Thus, the modelincluding these two parameters provides an acceptable fit of char yield to the experimental data. The present results showedthat the proposed kinetic model for the fast biomass pyrolysis is relatively simple and predicts reasonably accurately...
Isotope exchange kinetics in metal hydrides I : TPLUG model.
Larson, Rich; James, Scott Carlton; Nilson, Robert H.
2011-05-01
A one-dimensional isobaric reactor model is used to simulate hydrogen isotope exchange processes taking place during flow through a powdered palladium bed. This simple model is designed to serve primarily as a platform for the initial development of detailed chemical mechanisms that can then be refined with the aid of more complex reactor descriptions. The one-dimensional model is based on the Sandia in-house code TPLUG, which solves a transient set of governing equations including an overall mass balance for the gas phase, material balances for all of the gas-phase and surface species, and an ideal gas equation of state. An energy equation can also be solved if thermodynamic properties for all of the species involved are known. The code is coupled with the Chemkin package to facilitate the incorporation of arbitrary multistep reaction mechanisms into the simulations. This capability is used here to test and optimize a basic mechanism describing the surface chemistry at or near the interface between the gas phase and a palladium particle. The mechanism includes reversible dissociative adsorptions of the three gas-phase species on the particle surface as well as atomic migrations between the surface and the bulk. The migration steps are more general than those used previously in that they do not require simultaneous movement of two atoms in opposite directions; this makes possible the creation and destruction of bulk vacancies and thus allows the model to account for variations in the bulk stoichiometry with isotopic composition. The optimization code APPSPACK is used to adjust the mass-action rate constants so as to achieve the best possible fit to a given set of experimental data, subject to a set of rigorous thermodynamic constraints. When data for nearly isothermal and isobaric deuterium-to-hydrogen (D {yields} H) and hydrogen-to-deuterium (H {yields} D) exchanges are fitted simultaneously, results for the former are excellent, while those for the latter show
Isotope exchange kinetics in metal hydrides I : TPLUG model.
Larson, Rich; James, Scott Carlton; Nilson, Robert H.
2011-05-01
A one-dimensional isobaric reactor model is used to simulate hydrogen isotope exchange processes taking place during flow through a powdered palladium bed. This simple model is designed to serve primarily as a platform for the initial development of detailed chemical mechanisms that can then be refined with the aid of more complex reactor descriptions. The one-dimensional model is based on the Sandia in-house code TPLUG, which solves a transient set of governing equations including an overall mass balance for the gas phase, material balances for all of the gas-phase and surface species, and an ideal gas equation of state. An energy equation can also be solved if thermodynamic properties for all of the species involved are known. The code is coupled with the Chemkin package to facilitate the incorporation of arbitrary multistep reaction mechanisms into the simulations. This capability is used here to test and optimize a basic mechanism describing the surface chemistry at or near the interface between the gas phase and a palladium particle. The mechanism includes reversible dissociative adsorptions of the three gas-phase species on the particle surface as well as atomic migrations between the surface and the bulk. The migration steps are more general than those used previously in that they do not require simultaneous movement of two atoms in opposite directions; this makes possible the creation and destruction of bulk vacancies and thus allows the model to account for variations in the bulk stoichiometry with isotopic composition. The optimization code APPSPACK is used to adjust the mass-action rate constants so as to achieve the best possible fit to a given set of experimental data, subject to a set of rigorous thermodynamic constraints. When data for nearly isothermal and isobaric deuterium-to-hydrogen (D {yields} H) and hydrogen-to-deuterium (H {yields} D) exchanges are fitted simultaneously, results for the former are excellent, while those for the latter show
MELCOR Model Development of High Temperature Gas-cooled Reactor
Jin, Changyong; Huh, Changwook [Korea Institute of Nuclear Safety, Daejeon (Korea, Republic of)
2013-05-15
The High Temperature Gas-cooled Reactor is one of the major challenging issues on the development of licensing technology for HTGR. The safety evaluation tools of HTGR can be developed in two ways - development of new HTGR-specific codes or revision of existing codes. The KINS is considering using existing analytic tools to the extent feasible, with appropriate modifications for the intended purpose. The system-level MELCOR code is traditionally used for LWR safety analysis, which is capable of performing thermal-fluid and accident analysis, including fission-product transport and release. Recently, this code is being modified for the NGNP HTGR by the NRC. In this study, the MELCOR input model for HTGR with Reactor Cavity Cooling System (RCCS) was developed and the steady state performance was analyzed to evaluate the applicability in HTGR. HTGR model with design characteristics of GT-MHR was developed using MELCOR 2.1 code to validate the applicability of MELCOR code to HTGR. In addition, the steady state of GT-MHR was analyzed with the developed model. It was evaluated to predict well the design parameters of GT-MHR. The developed model can be used as the basis for accident analysis of HTGR with further update of packages such as Radio Nuclide (RN) package.
Pelzers, R S; Yu, Q L; Mangkuto, R A
2014-10-01
This article aims to understand the radiation behavior within a photo-reactor, following the ISO 22197-1:2007 standard. The RADIANCE lighting simulation tool, based on the backward ray-tracing modeling method, is employed for a numerical computation of the radiation field. The reflection of the glass cover in the photo-reactor and the test sample influence the amount of irradiance received by the test-sample surface in the photo-reactor setup. The reflection of a white sample limits the irradiance reduction by the glass cover to 1.4 %, but darker samples can lead to an overestimation up to 9.8 % when used in the same setup. This overestimation could introduce considerable error into the interpretation of experiments. Furthermore, this method demonstrates that the kinetics for indoor photocatalytic pollutant degradation can be refined through radiation modeling of the reactor setup. In addition, RADIANCE may aid in future modeling of the more complex indoor environment where radiation affects significantly photocatalytic activity.
Modeling of acetylene pyrolysis under steel vacuum carburizing conditions in a tubular flow reactor.
Khan, Rafi Ullah; Bajohr, Siegfried; Graf, Frank; Reimert, Rainer
2007-03-02
In the present work, the pyrolysis of acetylene was studied under steel vacuum carburizing conditions in a tubular flow reactor. The pyrolysis temperature ranged from 650 degrees C to 1050 degrees C. The partial pressure of acetylene in the feed mixture was 10 and 20 mbar, respectively, while the rest of the mixture consisted of nitrogen. The total pressure of the mixture was 1.6 bar. A kinetic mechanism which consists of seven species and nine reactions has been used in the commercial computational fluid dynamics (CFD) software Fluent. The species transport and reaction model of Fluent was used in the simulations. A comparison of simulated and experimental results is presented in this paper.
Meso-scale modeling of irradiated concrete in test reactor
Giorla, A. [Oak Ridge National Laboratory, One Bethel Valley Road, Oak Ridge, TN 37831 (United States); Vaitová, M. [Czech Technical University, Thakurova 7, 166 29 Praha 6 (Czech Republic); Le Pape, Y., E-mail: lepapeym@ornl.gov [Oak Ridge National Laboratory, One Bethel Valley Road, Oak Ridge, TN 37831 (United States); Štemberk, P. [Czech Technical University, Thakurova 7, 166 29 Praha 6 (Czech Republic)
2015-12-15
Highlights: • A meso-scale finite element model for irradiated concrete is developed. • Neutron radiation-induced volumetric expansion is a predominant degradation mode. • Confrontation with expansion and damage obtained from experiments is successful. • Effects of paste shrinkage, creep and ductility are discussed. - Abstract: A numerical model accounting for the effects of neutron irradiation on concrete at the mesoscale is detailed in this paper. Irradiation experiments in test reactor (Elleuch et al., 1972), i.e., in accelerated conditions, are simulated. Concrete is considered as a two-phase material made of elastic inclusions (aggregate) subjected to thermal and irradiation-induced swelling and embedded in a cementitious matrix subjected to shrinkage and thermal expansion. The role of the hardened cement paste in the post-peak regime (brittle-ductile transition with decreasing loading rate), and creep effects are investigated. Radiation-induced volumetric expansion (RIVE) of the aggregate cause the development and propagation of damage around the aggregate which further develops in bridging cracks across the hardened cement paste between the individual aggregate particles. The development of damage is aggravated when shrinkage occurs simultaneously with RIVE during the irradiation experiment. The post-irradiation expansion derived from the simulation is well correlated with the experimental data and, the obtained damage levels are fully consistent with previous estimations based on a micromechanical interpretation of the experimental post-irradiation elastic properties (Le Pape et al., 2015). The proposed modeling opens new perspectives for the interpretation of test reactor experiments in regards to the actual operation of light water reactors.
Control Rod Driveline Reactivity Feedback Model for Liquid Metal Reactors
Kwon, Young-Min; Jeong, Hae-Yong; Chang, Won-Pyo; Cho, Chung-Ho; Lee, Yong-Bum
2008-01-15
The thermal expansion of the control rod drivelines (CRDL) is one important passive mitigator under all unprotected accident conditions in the metal and oxide cores. When the CRDL are washed by hot sodium in the coolant outlet plenum, the CRDL thermally expands and causes the control rods to be inserted further down into the active core region, providing a negative reactivity feedback. Since the control rods are attached to the top of the vessel head and the core attaches to the bottom of the reactor vessel (RV), the expansion of the vessel wall as it heats will either lower the core or raise the control rods supports. This contrary thermal expansion of the reactor vessel wall pulls the control rods out of the core somewhat, providing a positive reactivity feedback. However this is not a safety factor early in a transient because its time constant is relatively large. The total elongated length is calculated by subtracting the vessel expansion from the CRDL expansion to determine the net control rod expansion into the core. The system-wide safety analysis code SSC-K includes the CRDL/RV reactivity feedback model in which control rod and vessel expansions are calculated using single-nod temperatures for the vessel and CRDL masses. The KALIMER design has the upper internal structures (UIS) in which the CRDLs are positioned outside the structure where they are exposed to the mixed sodium temperature exiting the core. A new method to determine the CRDL expansion is suggested. Two dimensional hot pool thermal hydraulic model (HP2D) originally developed for the analysis of the stratification phenomena in the hot pool is utilized for a detailed heat transfer between the CRDL mass and the hot pool coolant. However, the reactor vessel wall temperature is still calculated by a simple lumped model.
Krivtcova Nadezhda
2016-01-01
Full Text Available Modelling of sulfur compounds kinetics was performed, including kinetics of benzothiophene and dibenzothiophene homologues. Modelling is based on experimental data obtained from monitoring of industrial hydrotreating set. Obtained results include kinetic parameters of reactions.
Zhao, Zhenwei
To help understand the fuel oxidation process in practical combustion environments, laminar flame speeds and high temperature chemical kinetic models were studied for several practical fuels and "surrogate" fuels, such as propane, dimethyl ether (DME), and primary reference fuel (PRF) mixtures, gasoline and n-decane. The PIV system developed for the present work is described. The general principles for PIV measurements are outlined and the specific considerations are also reported. Laminar flame speeds were determined for propane/air over a range of equivalence ratios at initial temperature of 298 K, 500 K and 650 K and atmospheric pressure. Several data sets for propane/air laminar flame speeds with N 2 dilution are also reported. These results are compared to the literature data collected at the same conditions. The propane flame speed is also numerically calculated with a detailed kinetic model and multi component diffusion, including Soret effects. This thesis also presents experimentally determined laminar flame speeds for primary reference fuel (PRF) mixtures of n-heptane/iso-octane and real gasoline fuel at different initial temperature and at atmospheric pressure. Nitrogen dilution effects on the laminar flame speed are also studied for selected equivalence ratios at the same conditions. A minimization of detailed kinetic model for PRF mixtures on laminar flame speed conditions was performed and the measured flame speeds were compared with numerical predictions using this model. The measured laminar flame speeds of n-decane/air mixtures at 500 K and at atmospheric pressure with and without dilution were determined. The measured flame speeds are significantly different that those predicted using existing published kinetic models, including a model validated previously against high temperature data from flow reactor, jet-stirred reactor, shock tube ignition delay, and burner stabilized flame experiments. A significant update of this model is described which
Perez M, C
2004-07-01
The development of a software that simulates the punctual kinetics of a nuclear research reactor model TRIGA Mark III, generating the answers of the reactor low different algorithms of control of power is presented. The user requires a graphic interface that allows him easily interacting with the pretender. To achieve the proposed objective, first the system was modeled in open knot, not using a mathematical model of the consistent reactor in a system of ordinary differential equations lineal. For their solution in real time the numeric method of Runge-Kutta-Fehlberg was used. As second phase, it was modeled to the system in closed knot, using for it an algorithm of control of the power based on fuzzy logic. Taking into account the graphic characteristics detailed in the requirements of the system (chapter 4), it was chosen to develop the pretender the language of Visual programming Basic 6.0. The program fulfills the time of execution satisfactorily, assisting to the necessity of visualizing the behavior in real time of the reactor, and it responds from an effective way to the petitions of changes of power on the part of the user. (Author)
Discrete element modelling of pebble packing in pebble bed reactors
Suikkanen, Heikki, E-mail: heikki.suikkanen@lut.fi; Ritvanen, Jouni, E-mail: jouni.ritvanen@lut.fi; Jalali, Payman, E-mail: payman.jalali@lut.fi; Kyrki-Rajamäki, Riitta, E-mail: riitta.kyrki-rajamaki@lut.fi
2014-07-01
Highlights: • A discrete element method code is developed for pebble bed reactor analyses. • Methods are established to extract packing information at various spatial scales. • Packing simulations inside annular core geometry are done varying input parameters. • The restitution coefficient has the strongest effect on the resulting packing density. • Detailed analyses reveal local densification especially near the walls. - Abstract: It is important to understand the packing characteristics and behaviour of the randomly packed pebble bed to further analyse the reactor physical and thermal-hydraulic behaviour and to design a safe and economically feasible pebble bed reactor. The objective of this work was to establish methods to model and analyse the pebble packing in detail to provide useful tools and data for further analyses. Discrete element method (DEM) is a well acknowledged method for analysing granular materials, such as the fuel pebbles in a pebble bed reactor. In this work, a DEM computer code was written specifically for pebble bed analyses. Analysis methods were established to extract data at various spatial scales from the pebble beds resulting from the DEM simulations. A comparison with available experimental data was performed to validate the DEM implementation. To test the code implementation in full-scale reactor calculations, DEM packing simulations were done in annular geometry with 450,000 pebbles. Effects of the initial packing configuration, friction and restitution coefficients and pebble size distribution to the resulting pebble bed were investigated. The packing simulations revealed that from the investigated parameters the restitution coefficient had the largest effect on the resulting average packing density while other parameters had smaller effects. Detailed local packing density analysis of pebble beds with different average densities revealed local variations especially strong in the regions near the walls. The implemented DEM
An integration scheme for stiff solid-gas reactor models
Bjarne A. Foss
2001-04-01
Full Text Available Many dynamic models encounter numerical integration problems because of a large span in the dynamic modes. In this paper we develop a numerical integration scheme for systems that include a gas phase, and solid and liquid phases, such as a gas-solid reactor. The method is based on neglecting fast dynamic modes and exploiting the structure of the algebraic equations. The integration method is suitable for a large class of industrially relevant systems. The methodology has proven remarkably efficient. It has in practice performed excellent and been a key factor for the success of the industrial simulator for electrochemical furnaces for ferro-alloy production.
Lee, Dong-Won; Kim, Hyungmo; Ko, Yung-Joo; Chang, Seok-Kyu; Choi, Hae Seob; Euh, Dong-kin; Lee, Hyeong-Yeon [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)
2014-10-15
Securing the structural integrity of a fuel assembly during reactor operation is of utmost importance in order to prevent reactor severe accident like the Fukushima nuclear power plant through a flow characteristics tests with test assembly scaled down from a prototype reactor of a sodium-cooled fast reactor (SFR). To evaluate uncertainty is very important to ensure reliability at the results of the fuel assembly. Therefore the sub-channel analysis method is commonly used for the thermal hydraulic analysis of a SFR, a wire wrapped sub-channel type. In KAERI, two sub-channel analysis codes (SLTHEN, MATRA-LMR) are considered to utilize for the design of the prototype reactor. In this study, design improvement of iso-Kinetic flow sampling device at sub-channel in a wire-wrapped 37-pin fuel assembly for a sodium cooled fast reactor is conducted for decreasing misalignment sensitivity. The subchannel flow characteristics analysis method is commonly used for the thermal hydraulic analysis of a SFR, a wire wrapped subchannel type. In KAERI, two subchannel analysis codes are considered to be utilized for the design of the prototype reactor. In this study, the X-axis probe misalignment error is 2.5%, the Y-axis probe misalignment error is 0.9% and flowmeter and DA equipment error is 0.2%. As shown in above results, the misalignment error was the highest factor in uncertainty analysis. To solve the problem, design improvement of iso-kinetic flow sampling device at subchannel in a wire-wrapped 37-pin fuel assembly is practiced for decreasing misalignment sensitivity error.
Chemical Kinetic Models for HCCI and Diesel Combustion
Pitz, W J; Westbrook, C K; Mehl, M; Sarathy, S M
2010-11-15
Predictive engine simulation models are needed to make rapid progress towards DOE's goals of increasing combustion engine efficiency and reducing pollutant emissions. These engine simulation models require chemical kinetic submodels to allow the prediction of the effect of fuel composition on engine performance and emissions. Chemical kinetic models for conventional and next-generation transportation fuels need to be developed so that engine simulation tools can predict fuel effects. The objectives are to: (1) Develop detailed chemical kinetic models for fuel components used in surrogate fuels for diesel and HCCI engines; (2) Develop surrogate fuel models to represent real fuels and model low temperature combustion strategies in HCCI and diesel engines that lead to low emissions and high efficiency; and (3) Characterize the role of fuel composition on low temperature combustion modes of advanced combustion engines.
Gidaspow, D.
1996-04-01
The objective of this investigation is to convert our ``learning gas solid-liquid`` fluidization model into a predictive design model. The IIT hydrodynamic model computes the phase velocities and the volume fractions of gas, liquid and particulate phase. Model verification involves a comparison of these computed velocities and volume fractions to experimental values. A hydrodynamic model for multiphase flows, based on the principles of mass, momentum and energy conservation for each phase, was developed and applied to model gas-liquid, gas-liquid-solid fluidization and gas-solid-solid separation. To simulate the industrial slurry bubble column reactors, a computer program based on the hydrodynamic model was written with modules for chemical reactions (e.g. the synthesis of methanol), phase changes and heat exchangers. In the simulations of gas-liquid two phases flow system, the gas hold-ups, computed with a variety of operating conditions such as temperature, pressure, gas and liquid velocities, agree well with the measurements obtained at Air Products` pilot plant. The hydrodynamic model has more flexible features than the previous empirical correlations in predicting the gas hold-up of gas-liquid two-phase flow systems. In the simulations of gas-liquid-solid bubble column reactors with and without slurry circulation, the code computes volume fractions, temperatures and velocity distributions for the gas, the liquid and the solid phases, as well as concentration distributions for the species (CO, H{sub 2}, CH{sub 3}0H, ... ), after startup from a certain initial state. A kinetic theory approach is used to compute a solid viscosity due to particle collisions. Solid motion and gas-liquid-solid mixing are observed on a color PCSHOW movie made from computed time series data. The steady state and time average catalyst concentration profiles, the slurry height and the rates of methanol production agree well with the measurements obtained at an Air Products` pilot plant.
Hybrid fluid/kinetic model for parallel heat conduction
Callen, J.D.; Hegna, C.C.; Held, E.D. [Univ. of Wisconsin, Madison, WI (United States)
1998-12-31
It is argued that in order to use fluid-like equations to model low frequency ({omega} < {nu}) phenomena such as neoclassical tearing modes in low collisionality ({nu} < {omega}{sub b}) tokamak plasmas, a Chapman-Enskog-like approach is most appropriate for developing an equation for the kinetic distortion (F) of the distribution function whose velocity-space moments lead to the needed fluid moment closure relations. Further, parallel heat conduction in a long collision mean free path regime can be described through a combination of a reduced phase space Chapman-Enskog-like approach for the kinetics and a multiple-time-scale analysis for the fluid and kinetic equations.
Li, Yulan; Hu, Shenyang Y.; Sun, Xin; Khaleel, Mohammad A.
2011-06-15
Microstructure evolution kinetics in irradiated materials has strongly spatial correlation. For example, void and second phases prefer to nucleate and grow at pre-existing defects such as dislocations, grain boundaries, and cracks. Inhomogeneous microstructure evolution results in inhomogeneity of microstructure and thermo-mechanical properties. Therefore, the simulation capability for predicting three dimensional (3-D) microstructure evolution kinetics and its subsequent impact on material properties and performance is crucial for scientific design of advanced nuclear materials and optimal operation conditions in order to reduce uncertainty in operational and safety margins. Very recently the meso-scale phase-field (PF) method has been used to predict gas bubble evolution, void swelling, void lattice formation and void migration in irradiated materials,. Although most results of phase-field simulations are qualitative due to the lake of accurate thermodynamic and kinetic properties of defects, possible missing of important kinetic properties and processes, and the capability of current codes and computers for large time and length scale modeling, the simulations demonstrate that PF method is a promising simulation tool for predicting 3-D heterogeneous microstructure and property evolution, and providing microstructure evolution kinetics for higher scale level simulations of microstructure and property evolution such as mean field methods. This report consists of two parts. In part I, we will present a new phase-field model for predicting interstitial loop growth kinetics in irradiated materials. The effect of defect (vacancy/interstitial) generation, diffusion and recombination, sink strength, long-range elastic interaction, inhomogeneous and anisotropic mobility on microstructure evolution kinetics is taken into account in the model. The model is used to study the effect of elastic interaction on interstitial loop growth kinetics, the interstitial flux, and sink
Reinisch, Guillaume; Leyssale, Jean-Marc; Vignoles, Gérard L.
2010-10-01
We present an extension of some popular hindered rotor (HR) models, namely, the one-dimensional HR (1DHR) and the degenerated two-dimensional HR (d2DHR) models, allowing for a simple and accurate treatment of internal rotations. This extension, based on the use of a variable kinetic function in the Hamiltonian instead of a constant reduced moment of inertia, is extremely suitable in the case of rocking/wagging motions involved in dissociation or atom transfer reactions. The variable kinetic function is first introduced in the framework of a classical 1DHR model. Then, an effective temperature and potential dependent constant is proposed in the cases of quantum 1DHR and classical d2DHR models. These methods are finally applied to the atom transfer reaction SiCl3+BCl3→SiCl4+BCl2. We show, for this particular case, that a proper accounting of internal rotations greatly improves the accuracy of thermodynamic and kinetic predictions. Moreover, our results confirm (i) that using a suitably defined kinetic function appears to be very adapted to such problems; (ii) that the separability assumption of independent rotations seems justified; and (iii) that a quantum mechanical treatment is not a substantial improvement with respect to a classical one.
COUNTERCURRENT FLOW LIMITATION EXPERIMENTS AND MODELING FOR IMPROVED REACTOR SAFETY
Vierow, Karen
2008-09-26
This project is investigating countercurrent flow and “flooding” phenomena in light water reactor systems to improve reactor safety of current and future reactors. To better understand the occurrence of flooding in the surge line geometry of a PWR, two experimental programs were performed. In the first, a test facility with an acrylic test section provided visual data on flooding for air-water systems in large diameter tubes. This test section also allowed for development of techniques to form an annular liquid film along the inner surface of the “surge line” and other techniques which would be difficult to verify in an opaque test section. Based on experiences in the air-water testing and the improved understanding of flooding phenomena, two series of tests were conducted in a large-diameter, stainless steel test section. Air-water test results and steam-water test results were directly compared to note the effect of condensation. Results indicate that, as for smaller diameter tubes, the flooding phenomena is predominantly driven by the hydrodynamics. Tests with the test sections inclined were attempted but the annular film was easily disrupted. A theoretical model for steam venting from inclined tubes is proposed herein and validated against air-water data. Empirical correlations were proposed for air-water and steam-water data. Methods for developing analytical models of the air-water and steam-water systems are discussed, as is the applicability of the current data to the surge line conditions. This report documents the project results from July 1, 2005 through June 30, 2008.
Parameter estimation for LLDPE gas-phase reactor models
G. A. Neumann
2007-06-01
Full Text Available Product development and advanced control applications require models with good predictive capability. However, in some cases it is not possible to obtain good quality phenomenological models due to the lack of data or the presence of important unmeasured effects. The use of empirical models requires less investment in modeling, but implies the need for larger amounts of experimental data to generate models with good predictive capability. In this work, nonlinear phenomenological and empirical models were compared with respect to their capability to predict the melt index and polymer yield of a low-density polyethylene production process consisting of two fluidized bed reactors connected in series. To adjust the phenomenological model, the optimization algorithms based on the flexible polyhedron method of Nelder and Mead showed the best efficiency. To adjust the empirical model, the PLS model was more appropriate for polymer yield, and the melt index needed more nonlinearity like the QPLS models. In the comparison between these two types of models better results were obtained for the empirical models.
Kinetic Modelling of Macroscopic Properties Changes during Crosslinked Polybutadiene Oxidation
Audouin, Ludmila; Coquillat, Marie; Colin, Xavier; Verdu, Jacques; Nevière, Robert
2008-08-01
The thermal oxidation of additive free hydroxyl-terminated polybutadiene (HTPB) isocyanate crosslinked rubber bulk samples has been studied at 80, 100 and 120 °C in air. The oxidation kinetics has been monitored by gravimetry and thickness distribution of oxidation products was determined by FTIR mapping. Changes of elastic shear modulus G' during oxidation were followed during oxidation at the same temperatures. The kinetic model established previously for HTPB has been adapted for bulk sample oxidation using previously determined set of kinetic parameters. Oxygen diffusion control of oxidation has been introduced into the model. The mass changes kinetic curves and oxidation products profiles were simulated and adequate fit was obtained. Using the rubber elasticity theory the elastic modulus changes were simulated taking into account the elastically active chains concentration changes due to chain scission and crosslinking reactions. The reasonable fit of G' as a function of oxidation time experimental curves was obtained.
Breakdown parameter for kinetic modeling of multiscale gas flows.
Meng, Jianping; Dongari, Nishanth; Reese, Jason M; Zhang, Yonghao
2014-06-01
Multiscale methods built purely on the kinetic theory of gases provide information about the molecular velocity distribution function. It is therefore both important and feasible to establish new breakdown parameters for assessing the appropriateness of a fluid description at the continuum level by utilizing kinetic information rather than macroscopic flow quantities alone. We propose a new kinetic criterion to indirectly assess the errors introduced by a continuum-level description of the gas flow. The analysis, which includes numerical demonstrations, focuses on the validity of the Navier-Stokes-Fourier equations and corresponding kinetic models and reveals that the new criterion can consistently indicate the validity of continuum-level modeling in both low-speed and high-speed flows at different Knudsen numbers.
A Kinetic Model of Chromium in a Flame
无
2000-01-01
Chromium has been identified as a carcinogenic metal.Incineration is the useful method for disposal of toxic chromium hazard waste and a chromium kinetic model in a flame is very important to study chromium oxidation.Chromium chemical kinetics over a range of temperatures of a hydrogen/air flame is proposed.Nine chromium compounds and fifty-eight reversible chemical reactions were considered The forward reaction rates are calculated based on the molecular collision approach for unknown ones and Arrhenius's Law for known ones.The backward reaction rates were calculated according to forward reaction rates, the equilibrium constants and chemical thermodynamics.It is verified by several equilibrium cases and is tested by a hydrogen/air diffusion flame.The results show that the kinetic model could be used in cases in which the chromium kinetics play an important role in a flame
Nagaya, Yasunobu
2014-06-01
The methods to calculate the kinetics parameters of βeff and Λ with the differential operator sampling have been reviewed. The comparison of the results obtained with the differential operator sampling and iterated fission probability approaches has been performed. It is shown that the differential operator sampling approach gives the same results as the iterated fission probability approach within the statistical uncertainty. In addition, the prediction accuracy of the evaluated nuclear data library JENDL-4.0 for the measured βeff/Λ and βeff values is also examined. It is shown that JENDL-4.0 gives a good prediction except for the uranium-233 systems. The present results imply the need for revisiting the uranium-233 nuclear data evaluation and performing the detailed sensitivity analysis.
Koontz, Steven L. (Inventor); Davis, Dennis D. (Inventor)
1991-01-01
A flow reactor for simulating the interaction in the troposphere is set forth. A first reactant mixed with a carrier gas is delivered from a pump and flows through a duct having louvers therein. The louvers straighten out the flow, reduce turbulence and provide laminar flow discharge from the duct. A second reactant delivered from a source through a pump is input into the flowing stream, the second reactant being diffused through a plurality of small diffusion tubes to avoid disturbing the laminar flow. The commingled first and second reactants in the carrier gas are then directed along an elongated duct where the walls are spaced away from the flow of reactants to avoid wall interference, disturbance or turbulence arising from the walls. A probe connected with a measuring device can be inserted through various sampling ports in the second duct to complete measurements of the first and second reactants and the product of their reaction at selected XYZ locations relative to the flowing system.
Model based design of biochemical micro-reactors
Tobias eElbinger
2016-02-01
Full Text Available Mathematical modelling of biochemical pathways is an important resource in Synthetic Biology, as the predictive power of simulating synthetic pathways represents an important step in the design of synthetic metabolons. In this paper, we are concerned with the mathematical modeling, simulation and optimization of metabolic processes in biochemical micro-reactors able to carry out enzymatic reactions and to exchange metabolites with their surrounding medium. The results of the reported modeling approach are incorporated in the design of the first micro-reactor prototypes that are under construction. These microreactors consist of compartments separated by membranes carrying specific transporters for the input of substrates and export of products. Inside the compartments multi-enzyme complexes assembled on nano-beads by peptide adapters are used to carry out metabolic reactions.The spatially resolved mathematical model describing the ongoing processes consists of a system of diffusion equations together with boundary and initial conditions. The boundary conditions model the exchange of metabolites with the neighboring compartments and the reactions at the surface of the nano-beads carrying the multi-enzyme complexes. Efficient and accurate approaches for numerical simulation of the mathematical model and for optimal design of the micro-reactor are developed. As a proof-of-concept scenario, a synthetic pathway for the conversion of sucrose to glucose-6-phosphate (G6P was chosen. In this context, the mathematical model is employed to compute the spatio-temporal distributions of the metabolite concentrations, as well as application relevant quantities like the outflow rate of G6P. These computations are performed for different scenarios, where the number of beads as well as their loading capacity are varied. The computed metabolite distributions show spatial patterns which differ for different experimental arrangements. Furthermore, the total output
Kinetic exchange models: From molecular physics to social science
Patriarca, Marco; Chakraborti, Anirban
2013-08-01
We discuss several multi-agent models that have their origin in the kinetic exchange theory of statistical mechanics and have been recently applied to a variety of problems in the social sciences. This class of models can be easily adapted for simulations in areas other than physics, such as the modeling of income and wealth distributions in economics and opinion dynamics in sociology.
Kinetic exchange models: From molecular physics to social science
Patriarca, Marco
2013-01-01
We discuss several multi-agent models that have their origin in the kinetic exchange theory of statistical mechanics and have been recently applied to a variety of problems in the social sciences. This class of models can be easily adapted for simulations in areas other than physics, such as the modeling of income and wealth distributions in economics and opinion dynamics in sociology.
Physiologically based kinetic modeling of the bioactivation of myristicin
Al-Malahmeh, Amer J.; Al-Ajlouni, Abdelmajeed; Wesseling, Sebastiaan; Soffers, Ans E.M.F.; Al-Subeihi, A.; Kiwamoto, Reiko; Vervoort, Jacques; Rietjens, Ivonne M.C.M.
2016-01-01
The present study describes physiologically based kinetic (PBK) models for the alkenylbenzene myristicin that were developed by extension of the PBK models for the structurally related alkenylbenzene safrole in rat and human. The newly developed myristicin models revealed that the formation of th
Chemical kinetic modeling of H{sub 2} applications
Marinov, N.M.; Westbrook, C.K.; Cloutman, L.D. [Lawrence Livermore National Lab., CA (United States)] [and others
1995-09-01
Work being carried out at LLNL has concentrated on studies of the role of chemical kinetics in a variety of problems related to hydrogen combustion in practical combustion systems, with an emphasis on vehicle propulsion. Use of hydrogen offers significant advantages over fossil fuels, and computer modeling provides advantages when used in concert with experimental studies. Many numerical {open_quotes}experiments{close_quotes} can be carried out quickly and efficiently, reducing the cost and time of system development, and many new and speculative concepts can be screened to identify those with sufficient promise to pursue experimentally. This project uses chemical kinetic and fluid dynamic computational modeling to examine the combustion characteristics of systems burning hydrogen, either as the only fuel or mixed with natural gas. Oxidation kinetics are combined with pollutant formation kinetics, including formation of oxides of nitrogen but also including air toxics in natural gas combustion. We have refined many of the elementary kinetic reaction steps in the detailed reaction mechanism for hydrogen oxidation. To extend the model to pressures characteristic of internal combustion engines, it was necessary to apply theoretical pressure falloff formalisms for several key steps in the reaction mechanism. We have continued development of simplified reaction mechanisms for hydrogen oxidation, we have implemented those mechanisms into multidimensional computational fluid dynamics models, and we have used models of chemistry and fluid dynamics to address selected application problems. At the present time, we are using computed high pressure flame, and auto-ignition data to further refine the simplified kinetics models that are then to be used in multidimensional fluid mechanics models. Detailed kinetics studies have investigated hydrogen flames and ignition of hydrogen behind shock waves, intended to refine the detailed reactions mechanisms.
A unifying kinetic framework for modeling oxidoreductase-catalyzed reactions
Chang, Ivan; Baldi, Pierre
2013-01-01
Motivation: Oxidoreductases are a fundamental class of enzymes responsible for the catalysis of oxidation–reduction reactions, crucial in most bioenergetic metabolic pathways. From their common root in the ancient prebiotic environment, oxidoreductases have evolved into diverse and elaborate protein structures with specific kinetic properties and mechanisms adapted to their individual functional roles and environmental conditions. While accurate kinetic modeling of oxidoreductases is thus imp...
The Nonlinear Magnetosphere: Expressions in MHD and in Kinetic Models
Hesse, Michael; Birn, Joachim
2011-01-01
Like most plasma systems, the magnetosphere of the Earth is governed by nonlinear dynamic evolution equations. The impact of nonlinearities ranges from large scales, where overall dynamics features are exhibiting nonlinear behavior, to small scale, kinetic, processes, where nonlinear behavior governs, among others, energy conversion and dissipation. In this talk we present a select set of examples of such behavior, with a specific emphasis on how nonlinear effects manifest themselves in MHD and in kinetic models of magnetospheric plasma dynamics.
Application of Detailed Chemical Kinetics to Combustion Instability Modeling
2016-01-04
under two different conditions corresponding to marginally stable and unstable operation in order to evaluate the performance of the chemical kinetics...instability is a complex interaction between acoustics and the heat release due to combustion.In rocket engines, which are acoustically compact, there is...and amplitudes remains a challenge. The present article is an attempt towards addressing such discrepancies by enhancing the chemical kinetics model
Kinetic model for hydroisomerization reaction of C8-aromatics
Ouguan XU; Hongye SU; Xiaoming JIN; Jian CHU
2008-01-01
Based on the reported reaction networks, a novel six-component hydroisomerization reaction net-work with a new lumped species including C8-naphthenes and Cs-paraffins is proposed and a kinetic model for a commercial unit is also developed. An empirical catalyst deactivation function is incorporated into the model accounting for the loss in activity because of coke forma-tion on the catalyst surface during the long-term opera-tion. The Runge-Kutta method is used to solve the ordinary differential equations of the model. The reaction kinetic parameters are benchmarked with several sets of balanced plant data and estimated by the differential vari-able metric optimization method (BFGS). The kinetic model is validated by an industrial unit with sets of plant data under different operating conditions and simulation results show a good agreement between the model predic-tions and the plant observations.
A tool model for predicting atmospheric kinetics with sensitivity analysis
无
2001-01-01
A package( a tool model) for program of predicting atmospheric chemical kinetics with sensitivity analysis is presented. The new direct method of calculating the first order sensitivity coefficients using sparse matrix technology to chemical kinetics is included in the tool model, it is only necessary to triangularize the matrix related to the Jacobian matrix of the model equation. The Gear type procedure is used to integrate amodel equation and its coupled auxiliary sensitivity coefficient equations. The FORTRAN subroutines of the model equation, the sensitivity coefficient equations, and their Jacobian analytical expressions are generated automatically from a chemical mechanism. The kinetic representation for the model equation and its sensitivity coefficient equations, and their Jacobian matrix is presented. Various FORTRAN subroutines in packages, such as SLODE, modified MA28, Gear package, with which the program runs in conjunction are recommended.The photo-oxidation of dimethyl disulfide is used for illustration.
Ortensi, Javier
This investigation is divided into two general topics: (1) a new method for analyzing the safe shutdown earthquake event in a pebble bed reactor core, and (2) the development of an explicit tristructural-isotropic fuel model for high temperature reactors. The safe shutdown earthquake event is one of the design basis accidents for the pebble bed reactor. The new method captures the dynamic geometric compaction of the pebble bed core. The neutronic and thermal-fluids grids are dynamically re-meshed to simulate the re-arrangement of the pebbles in the reactor during the earthquake. Results are shown for the PBMR-400 assuming it is subjected to the Idaho National Laboratory's design basis earthquake. The study concludes that the PBMR-400 can safely withstand the reactivity insertions induced by the slumping of the core and the resulting relative withdrawal of the control rods. This characteristic stems from the large negative Doppler feedback of the fuel. This Doppler feedback mechanism is a major contributor to the passive safety of gas-cooled, graphite-moderated, high-temperature reactors that use fuel based on TRISO particles. The correct prediction of the magnitude and time-dependence of this feedback effect is essential to the conduct of safety analyses for these reactors. An explicit TRISO fuel temperature model named THETRIS has been developed in this work and incorporated in the CYNOD-THERMIX-KONVEK suite of coupled codes. The new model yields similar results to those obtained with more complex methods, requiring multi-TRISO calculations within one control volume. The performance of the code during fast and moderately-slow transients is verified. These analyses show how explicit TRISO models improve the predictions of the fuel temperature, and consequently, of the power escalation. In addition, a brief study of the potential effects on the transient behavior of high-temperature reactors due to the presence of a gap inside the TRISO particles is included
Development of the Monolith Froth Reactor for Catalytic Wet Oxidation of CELSS Model Wastes
Abraham, Martin; Fisher, John W.
1995-01-01
The aqueous phase oxidation of acetic acid, used as a model compound for the treatment of CELSS (Controlled Ecological Life Support System) waste, was carried out in the monolith froth reactor which utilizes two-phase flow in the monolith channels. The catalytic oxidation of acetic acid was carried out over a Pt/Al2O3 catalyst, prepared at The University of Tulsa, at temperatures and pressures below the critical point of water. The effect of externally controllable parameters (temperature, liquid flow rate, distributor plate orifice size, pitch, and catalyst distance from the distributor plate) on the rate of acetic acid oxidation was investigated. Results indicate reaction rate increased with increasing temperature and exhibited a maximum with respect to liquid flow rate. The apparent activation energy calculated from reaction rate data was 99.7 kJ/mol. This value is similar to values reported for the oxidation of acetic acid in other systems and is comparable to intrinsic values calculated for oxidation reactions. The kinetic data were modeled using simple power law kinetics. The effect of "froth" feed system characteristics was also investigated. Results indicate that the reaction rate exhibits a maximum with respect to distributor plate orifice size, pitch, and catalyst distance from the distributor plate. Fundamental results obtained were used to extrapolate where the complete removal of acetic acid would be obtained and for the design and operation of a full scale CELSS treatment system.
Multiphysics modeling of porous CRUD deposits in nuclear reactors
Short, M. P.; Hussey, D.; Kendrick, B. K.; Besmann, T. M.; Stanek, C. R.; Yip, S.
2013-11-01
The formation of porous CRUD deposits on nuclear reactor fuel rods, a longstanding problem in the operation of pressurized water reactors (PWRs), is a significant challenge to science-based multiscale modeling and simulation. While existing, published studies have focused on individual or loosely coupled processes, such as heat transfer, fluid flow, and compound dissolution/precipitation, none have addressed their coupled effects sufficiently to enable a comprehensive, scientific understanding of CRUD. Here we present the formulation and results of a model, MAMBA-BDM, which begins to incorporate mechanistic details in describing CRUD in PWRs. CRUD is treated as a chemical deposition process in an environment of variable concentration, an arbitrary level of heating, and a complex fractal-based flow geometry. We present results on spatial distributions of temperature, pressure, velocity, and concentration that give insight into the interplay between these physical properties and geometrical parameters. We show the role of heat convection which has not been discussed previously. Furthermore, we suggest that the assumption of liquid saturation in the CRUD deserves scrutiny, as a result of our attempt to determine an effective CRUD thermal conductivity.
MODELLING AND CONTROL OF CONTINUOUS STIRRED TANK REACTOR WITH PID CONTROLLER
Artur Wodołażski
2016-09-01
Full Text Available This paper presents a model of dynamics control for continuous stirred tank reactor (CSTR in methanol synthesis in a three-phase system. The reactor simulation was carried out for steady and transient state. Efficiency ratio to achieve maximum performance of the product per reactor unit volume was calculated. Reactor dynamics simulation in closed loop allowed to received data for tuning PID controller (proportional-integral-derivative. The results of the regulation process allow to receive data for optimum reactor production capacity, along with local hot spots eliminations or temperature runaway.