Computational Fluid Dynamics Simulation of Chemical Reactors:  Application of in Situ Adaptive Tabulation to Methane Thermochlorination Chemistry

Shah, Jimmy J.; Fox, Rodney O.

doi:10.1021/ie990125g

Cited by 33 publications

(49 citation statements)

References 15 publications

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“…The hybrid FV-PDF code employed in the work has been validated for a turbulent nonpremixed flame and generally excellent agreement with experimental data was obtained (Raman et al, 2004). This code as well as a reduced 21-step scheme involving 15 species (Shah and Fox, 1999), that has been demonstrated to capture the essential dynamics of the reactor and agrees closely with results obtained using detailed chemistry, has been used to investigate the behavior of lab-scale chlorination reactors (Raman et al, 2001(Raman et al, , 2003. In our earlier work, the premixed case was shown to offer the best performance with a high chloroform yield and maximum reactor stability.…”

Section: Introductionmentioning

confidence: 73%

“…(6) for such a large number of particles is prohibitive with traditional stiff ODE solvers. As in our earlier works (Raman et al, 2001(Raman et al, , 2003(Raman et al, , 2004Shah and Fox, 1999), a novel algorithm for reaction computation, in situ adaptive tabulation (ISAT) (Pope, 1997), is used to obtain considerable computational gains. Details on ISAT can be found elsewhere (Fox, 2003).…”

Section: Lagrangian Pdf Codementioning

confidence: 99%

“…These studies have concluded that unless more detailed kinetic schemes (Tirtowidjojo, 1997) and source term closures are used (Raman et al, 2001(Raman et al, , 2003Shah and Fox, 1999), CFD does a poor job of predicting finite-rate chemistry effects, minor species formation and reactor extinction. In addition, micromixing effects, which are known to affect reaction rates (Fox, 2003), are important to predict the reactor dynamics accurately.…”

Section: Introductionmentioning

confidence: 99%

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Scale up of gas-phase chlorination reactors using CFD

Liu

Raman

Fox

et al. 2004

Chemical Engineering Science

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Section: Introductionmentioning

confidence: 73%

Section: Lagrangian Pdf Codementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Scale up of gas-phase chlorination reactors using CFD

Liu

Raman

Fox

et al. 2004

Chemical Engineering Science

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“…2 The flow in the coaxial reactor used for chlorination is turbulent, and direct numerical simulations of the fundamental transport equations are rendered impossible by the complex interaction between turbulence and reaction. Simulation strategies invoke one of the two simplifications simplified flow dynamics or global chemistry schemes.…”

Section: Introductionmentioning

confidence: 99%

Effect of Feed-Stream Configuration on Gas-Phase Chlorination Reactor Performance

Raman¹,

Fox²,

Harvey

et al. 2003

Ind. Eng. Chem. Res.

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Chlorination of hydrocarbons is an industrially important process used for the production of commercially viable environmentally friendly chemicals. The highly exothermic nature of these reactions necessitates a thorough study of reactor stability and product feasibility. Here, computational fluid dynamics (CFD) is used to analyze the performance of a coaxial rightcylindrical insulated reactor for different inlet flow configurations. Chlorination reactions involve a large number of radicals and other intermediates, and hence, direct simulations using traditional CFD techniques are difficult because of the stiff nature of the reaction scheme involved. A novel algorithm for reaction computation, in situ adaptive tabulation (ISAT), is used to obtain considerable computational gains. The joint probability density function ( JPDF) transport equation for the scalars with closed terms for reaction is solved using a Monte Carlo particle algorithm in tandem with a finitevolume (FV) Reynolds-averaged Navier-Stokes (RANS) method. The particle method handles transport of 15 scalars along with enthalpy and feeds back mean field values of temperature and molecular weight that are used by the FV code to correct the flow for reaction. The scalar scatter plots conditioned on the mixture fraction are used to study the details of the kinetics in different reactor zones. Comparison of premixed and segregated inlets is done to determine reactor stability and product yield. Conclusions are then drawn about fundamental properties of the reactor and broad considerations for reactor design. Chlorination of hydrocarbons is an industrially important process used for the production of commercially viable environmentally friendly chemicals. The highly exothermic nature of these reactions necessitates a thorough study of reactor stability and product feasibility. Here, computational fluid dynamics (CFD) is used to analyze the performance of a coaxial rightcylindrical insulated reactor for different inlet flow configurations. Chlorination reactions involve a large number of radicals and other intermediates, and hence, direct simulations using traditional CFD techniques are difficult because of the stiff nature of the reaction scheme involved. A novel algorithm for reaction computation, in situ adaptive tabulation (ISAT), is used to obtain considerable computational gains. The joint probability density function (JPDF) transport equation for the scalars with closed terms for reaction is solved using a Monte Carlo particle algorithm in tandem with a finite-volume (FV) Reynolds-averaged Navier-Stokes (RANS) method. The particle method handles transport of 15 scalars along with enthalpy and feeds back mean field values of temperature and molecular weight that are used by the FV code to correct the flow for reaction. The scalar scatter plots conditioned on the mixture fraction are used to study the details of the kinetics in different reactor zones. Comparison of premixed and segregated inlets is done to determine reactor stability and prod...

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“…The applicability of ISAT to chlorination chemistry has been investigated elsewhere. 11 The error tolerance parameter for this particular study was set in the range 10 -2 e e 10 -1 .…”

Section: Introductionmentioning

confidence: 99%

CFD Analysis of Premixed Methane Chlorination Reactors with Detailed Chemistry

Raman¹,

Fox

Harvey

et al. 2001

Ind. Eng. Chem. Res.

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With the implementation of efficient algorithms for the accurate calculation of reaction source terms, computational fluid dynamics (CFD) is now a powerful tool for the simulation and design of chemical reactors with complex kinetic schemes. The example studied in this work is the methane chlorination reaction for which the detailed chemistry scheme has 152 reactions and 38 species. The adiabatic, jet-stirred chlorination reactor used for the CFD simulations is an insulated right cylinder with a coaxial premixed feed stream at one end. In order for this reactor to remain lit, recirculation of hot products is crucial, and hence, reactor stability is sensitive to both macroscale and microscale mixing. By neglecting density variations, a Lagrangian composition probability density function (PDF) code with a novel chemistry tabulation algorithm (in-situ adaptive tabulation or ISAT) for handling complex reactions is used to simulate the species concentrations and temperature field inside of the reactor. In addition, a reduced mechanism with 21 reactions and 15 species is tested for accuracy against the detailed chemistry scheme, a simplified CSTR model is used to illustrate the shortcomings of zero-dimensional models, and a pair-wise mixing stirred reactor (PMSR) model is used to show the stabilizing effect of micromixing on reactor stability. The CFD simulations are generally in good agreement with results from pilot-scale reactors for the outlet temperature and major species. Albert D. Harvey and David H. WestThe Dow Chemical Company, Freeport, With the implementation of efficient algorithms for the accurate calculation of reaction source terms, computational fluid dynamics (CFD) is now a powerful tool for the simulation and design of chemical reactors with complex kinetic schemes. The example studied in this work is the methane chlorination reaction for which the detailed chemistry scheme has 152 reactions and 38 species. The adiabatic, jet-stirred chlorination reactor used for the CFD simulations is an insulated right cylinder with a coaxial premixed feed stream at one end. In order for this reactor to remain lit, recirculation of hot products is crucial, and hence, reactor stability is sensitive to both macroscale and microscale mixing. By neglecting density variations, a Lagrangian composition probability density function (PDF) code with a novel chemistry tabulation algorithm (in-situ adaptive tabulation or ISAT) for handling complex reactions is used to simulate the species concentrations and temperature field inside of the reactor. In addition, a reduced mechanism with 21 reactions and 15 species is tested for accuracy against the detailed chemistry scheme, a simplified CSTR model is used to illustrate the shortcomings of zero-dimensional models, and a pair-wise mixing stirred reactor (PMSR) model is used to show the stabilizing effect of micromixing on reactor stability. The CFD simulations are generally in good agreement with results from pilot-scale reactors for the outlet temperature and major spe...

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Computational Fluid Dynamics Simulation of Chemical Reactors: Application of in Situ Adaptive Tabulation to Methane Thermochlorination Chemistry

Cited by 33 publications

References 15 publications

Scale up of gas-phase chlorination reactors using CFD

Scale up of gas-phase chlorination reactors using CFD

Effect of Feed-Stream Configuration on Gas-Phase Chlorination Reactor Performance

CFD Analysis of Premixed Methane Chlorination Reactors with Detailed Chemistry

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