CFD Analysis of Premixed Methane Chlorination Reactors with Detailed Chemistry

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2001-01-01
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Raman, Venkatramanan
Fox, Rodney
Harvey, Albert
West, David
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Fox, Rodney
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Chemical and Biological Engineering

The function of the Department of Chemical and Biological Engineering has been to prepare students for the study and application of chemistry in industry. This focus has included preparation for employment in various industries as well as the development, design, and operation of equipment and processes within industry.Through the CBE Department, Iowa State University is nationally recognized for its initiatives in bioinformatics, biomaterials, bioproducts, metabolic/tissue engineering, multiphase computational fluid dynamics, advanced polymeric materials and nanostructured materials.

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The Department of Chemical Engineering was founded in 1913 under the Department of Physics and Illuminating Engineering. From 1915 to 1931 it was jointly administered by the Divisions of Industrial Science and Engineering, and from 1931 onward it has been under the Division/College of Engineering. In 1928 it merged with Mining Engineering, and from 1973–1979 it merged with Nuclear Engineering. It became Chemical and Biological Engineering in 2005.

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1913 - present

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  • Department of Chemical Engineering (1913–1928)
  • Department of Chemical and Mining Engineering (1928–1957)
  • Department of Chemical Engineering (1957–1973, 1979–2005)
    • Department of Chemical and Biological Engineering (2005–present)

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Abstract

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.

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This article is from Industrial & Engineering Chemistry Research 40(2001): 5170-5176, doi:10.1021/ie001033q . Posted with permission.

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Mon Jan 01 00:00:00 UTC 2001
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