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CFD simulations of industrial steam cracking reactors : turbulence-chemistry interaction and dynamic zoning

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Abstract
Modeling finite-rate chemistry in turbulent reacting flows is challenging because of the large span in length and time scales. Reynolds-averaged Navier−Stokes equations-based simulations do not resolve turbulent fluctuations and hence neglect their effect on the reaction rates. Turbulence−chemistry interaction was accounted for in RANS simulations via quadrature-based integration of the reaction rates, calculated using a temperature probability density function with a presumed Gaussian shape and transported mean and variance. The effect on light olefin yield was 0.1−0.2 wt % absolute. A dynamic zoning method was implemented to reduce the computational cost by performing chemical rate calculations only once for thermodynamically similar cells. Speedups of 50−190 were observed while the relative error on conversion remained below 0.05%. The advantages of the presented methodology were illustrated for a large-scale butane-cracking U-coil reactor.
Keywords
COMPUTATIONAL FLUID-DYNAMICS, LARGE-EDDY SIMULATION, ADAPTIVE TABULATION ISAT, COMPLEX KINETIC SYSTEMS, GROUP ADDITIVE VALUES, HYDROCARBON RADICALS, COMBUSTION CHEMISTRY, SENSITIVITY-ANALYSIS, CHEMICAL-KINETICS, REYNOLDS STRESS

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MLA
Reyniers, Pieter et al. “CFD Simulations of Industrial Steam Cracking Reactors : Turbulence-chemistry Interaction and Dynamic Zoning.” INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 56.51 (2017): 14959–14971. Print.
APA
Reyniers, P., Schietekat, C., Kong, B., Passalacqua, A., Van Geem, K., & Marin, G. (2017). CFD simulations of industrial steam cracking reactors : turbulence-chemistry interaction and dynamic zoning. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56(51), 14959–14971.
Chicago author-date
Reyniers, Pieter, Carl Schietekat, Bo Kong, Alberto Passalacqua, Kevin Van Geem, and Guy Marin. 2017. “CFD Simulations of Industrial Steam Cracking Reactors : Turbulence-chemistry Interaction and Dynamic Zoning.” Industrial & Engineering Chemistry Research 56 (51): 14959–14971.
Chicago author-date (all authors)
Reyniers, Pieter, Carl Schietekat, Bo Kong, Alberto Passalacqua, Kevin Van Geem, and Guy Marin. 2017. “CFD Simulations of Industrial Steam Cracking Reactors : Turbulence-chemistry Interaction and Dynamic Zoning.” Industrial & Engineering Chemistry Research 56 (51): 14959–14971.
Vancouver
1.
Reyniers P, Schietekat C, Kong B, Passalacqua A, Van Geem K, Marin G. CFD simulations of industrial steam cracking reactors : turbulence-chemistry interaction and dynamic zoning. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH. 2017;56(51):14959–71.
IEEE
[1]
P. Reyniers, C. Schietekat, B. Kong, A. Passalacqua, K. Van Geem, and G. Marin, “CFD simulations of industrial steam cracking reactors : turbulence-chemistry interaction and dynamic zoning,” INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, vol. 56, no. 51, pp. 14959–14971, 2017.
@article{8543854,
  abstract     = {Modeling finite-rate chemistry in turbulent reacting flows is challenging because of the large span in length and time scales. Reynolds-averaged Navier−Stokes equations-based simulations do not resolve turbulent fluctuations and hence neglect their effect on the reaction rates. Turbulence−chemistry interaction was accounted for in RANS simulations via quadrature-based integration of the reaction rates, calculated using a temperature probability density function with a presumed Gaussian shape and transported mean and variance. The effect on light olefin yield was 0.1−0.2 wt % absolute. A dynamic zoning method was implemented to reduce the computational cost by performing chemical rate calculations only once for thermodynamically similar cells. Speedups of 50−190 were observed while the relative error on conversion remained below 0.05%. The advantages of the presented methodology were illustrated for a large-scale butane-cracking U-coil reactor.},
  author       = {Reyniers, Pieter and Schietekat, Carl and Kong, Bo and Passalacqua, Alberto and Van Geem, Kevin and Marin, Guy},
  issn         = {0888-5885},
  journal      = {INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH},
  keywords     = {COMPUTATIONAL FLUID-DYNAMICS,LARGE-EDDY SIMULATION,ADAPTIVE TABULATION ISAT,COMPLEX KINETIC SYSTEMS,GROUP ADDITIVE VALUES,HYDROCARBON RADICALS,COMBUSTION CHEMISTRY,SENSITIVITY-ANALYSIS,CHEMICAL-KINETICS,REYNOLDS STRESS},
  language     = {eng},
  number       = {51},
  pages        = {14959--14971},
  title        = {CFD simulations of industrial steam cracking reactors : turbulence-chemistry interaction and dynamic zoning},
  url          = {http://dx.doi.org/10.1021/acs.iecr.7b02492},
  volume       = {56},
  year         = {2017},
}

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