Numerical Modeling of Laminar Flames with Detailed Kinetics Based on the Operator-Splitting Method

In this work, we applied and analyzed a new computational code, called laminarSMOKE, for the numerical simulation of laminar flames in complex, multidimensional geometries with detailed kinetic mechanisms. The code, built on top of the open-source OpenFOAM platform, solves the usual transport equations of mass, momentum, energy, and species for reacting flows on both structured and unstructured meshes. The operator-splitting technique is adopted in order to effectively face the reacting, stiff processes associated with detailed kinetics. The proposed algorithm was used to simulate different combustion systems with different degrees of complexity under both steady-state and transient conditions. In particular, simulations of 1D and 2D laminar premixed flames, 2D counter-flow diffusion flames, and coflow flames (purely diffusive and partially premixed) were successfully performed, demonstrating that the proposed tool is a robust, accurate solution method for laminar flames. In particular, the simulations of...

[1]  Tiziano Faravelli,et al.  Formation of soot and nitrogen oxides in unsteady counterflow diffusion flames , 2009 .

[2]  J. Heimerl,et al.  A comparison of transport algorithms for premixed, laminar steady state flames , 1980 .

[3]  Davide Manca,et al.  BzzOde: a new C++ class for the solution of stiff and non-stiff ordinary differential equation systems , 1998 .

[4]  Robert J. Hall,et al.  The radiative source term for plane-parallel layers of reacting combustion gases , 1993 .

[5]  Alexandre Ern,et al.  Bunsen flame simulation by finite elements on adaptively refined, unstructured triangulations , 2004 .

[6]  G. D. Byrne,et al.  VODE: a variable-coefficient ODE solver , 1989 .

[7]  Ö. Gülder,et al.  The flame preheating effect on numerical modelling of soot formation in a two-dimensional laminar ethylene–air diffusion flame , 2002 .

[8]  Reza Sharifi,et al.  Combustion Science and Technology , 2000 .

[9]  D. Haworth,et al.  Combustion Theory and Modelling , 2013 .

[10]  Yousef Saad,et al.  Iterative methods for sparse linear systems , 2003 .

[11]  B. Sportisse.  An Analysis of Operator Splitting Techniques in the Stiff Case , 2000 .

[12]  Clinton P. T. Groth,et al.  A computational framework for predicting laminar reactive flows with soot formation , 2010 .

[13]  A. Gomez,et al.  Combustion and Flame , 2017 .

[14]  Clinton P. T. Groth,et al.  A parallel solution - adaptive method for three-dimensional turbulent non-premixed combusting flows , 2010, J. Comput. Phys..

[15]  Zhuyin Ren,et al.  Second-order splitting schemes for a class of reactive systems , 2008, J. Comput. Phys..

[16]  Ian David Lockhart Bogle,et al.  Computers and Chemical Engineering , 2008 .

[17]  A. Gosman,et al.  Solution of the implicitly discretised reacting flow equations by operator-splitting , 1986 .

[18]  Assensi Oliva,et al.  Detailed numerical simulation of laminar flames by a parallel multiblock algorithm using loosely coupled computers , 2003 .

[19]  Larry Goss,et al.  Numerical investigations of transitional H2/N2 jet diffusion flames , 1994 .

[20]  Lmt Bart Somers.  The simulation of flat flames with detailed and reduced chemical models , 1994 .

[21]  M S Day,et al.  Numerical simulation of laminar reacting flows with complex chemistry , 2000 .

[22]  B. Bennett,et al.  Local rectangular refinement with application to axisymmetric laminar flames , 1998 .

[23]  M. Smooke,et al.  A Fully Implicit, Compact Finite Difference Method for the Numerical Solution of Unsteady Laminar Flames , 2010 .

[24]  Hrvoje Jasak,et al.  Error analysis and estimation for the finite volume method with applications to fluid flows , 1996 .

[25]  Ann S. Almgren,et al.  A parallel adaptive projection method for low Mach number flows , 2002 .

[26]  Konstantinos Boulouchos,et al.  Remeshed smoothed particle hydrodynamics for the simulation of laminar chemically reactive flows , 2003 .

[27]  R. J. Kee,et al.  A Split-Operator, Finite-Difference Solution for Axisymmetric Laminar-Jet Biffusion Flames , 1978 .

[28]  John Kent,et al.  A computational study of hydrocarbon growth and the formation of aromatics in coflowing laminar diffusion flames of ethylene , 2001 .

[29]  Alberto Cuoci,et al.  Coupling CFD with detailed microkinetic modeling in heterogeneous catalysis , 2013 .

[30]  V. R. Katta,et al.  On the structure of a stretched/compressed laminar flamelet—Influence of preferential diffusion☆☆☆ , 1995 .

[31]  Rolf Rannacher,et al.  Numerical simulation of laminar flames at low Mach number by adaptive finite elements , 1999 .

[32]  Mitchell D. Smooke,et al.  Parallelization strategies for an implicit Newton-based reactive flow solver , 2011 .

[33]  W. M. Roquemore,et al.  1. Role of flow visualization in the development of UNICORN , 2000 .

[34]  Marc Massot,et al.  New Resolution Strategy for Multiscale Reaction Waves using Time Operator Splitting, Space Adaptive Multiresolution, and Dedicated High Order Implicit/Explicit Time Integrators , 2012, SIAM J. Sci. Comput..

[35]  B. Bennett,et al.  Local Rectangular Refinement with Application to Nonreacting and Reacting Fluid Flow Problems , 1999 .

[36]  Hiroshi Tsuji,et al.  The structure of rich fuel-air flames in the forward stagnation region of a porous cylinder , 1975 .

[37]  Andrew E. Lutz,et al.  OPPDIF: A Fortran program for computing opposed-flow diffusion flames , 1997 .

[38]  G. Smallwood,et al.  Implementation of an advanced fixed sectional aerosol dynamics model with soot aggregate formation in a laminar methane/air coflow diffusion flame , 2008 .

[39]  Seth B. Dworkin,et al.  A mass-conserving vorticity-velocity formulation with application to nonreacting and reacting flows , 2006, J. Comput. Phys..

[40]  Alexandre Ern,et al.  Vorticity-Velocity Formulation for Three-Dimensional Steady Compressible Flows , 1993 .

[41]  Tiziano Faravelli,et al.  The ignition, combustion and flame structure of carbon monoxide/hydrogen mixtures. Note 1: Detailed kinetic modeling of syngas combustion also in presence of nitrogen compounds , 2007 .

[42]  G. Dixon-Lewis,et al.  Flame structure and flame reaction kinetics II. Transport phenomena in multicomponent systems , 1968, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[43]  A. S. Almgren,et al.  A deferred correction coupling strategy for low Mach number flow with complex chemistry , 2012 .

[44]  A. Hindmarsh,et al.  CVODE, a stiff/nonstiff ODE solver in C , 1996 .

[45]  J. Shadid,et al.  Studies on the accuracy of time-integration methods for the radiation-diffusion equations , 2004 .

[46]  Tiziano Faravelli,et al.  Numerical problems in the solution of oxidation and combustion models , 2001 .

[47]  Tiziano Faravelli,et al.  A computational tool for the detailed kinetic modeling of laminar flames: Application to C2H4/CH4 coflow flames , 2013 .

[48]  Stephen B. Pope,et al.  Computationally efficient implementation of combustion chemistry using in situ adaptive tabulation , 1997 .

[49]  G. Strang.  On the Construction and Comparison of Difference Schemes , 1968 .

[50]  C. F. Curtiss,et al.  Transport Properties of Multicomponent Gas Mixtures , 1949 .

[51]  B. Bennett,et al.  Computational and experimental study of axisymmetric coflow partially premixed methane/air flames , 2000 .

[52]  Marshall B. Long,et al.  Computational and experimental study of OH and CH radicals in axisymmetric laminar diffusion flames , 1992 .

[53]  C. McEnally,et al.  Experimental study of nonfuel hydrocarbon concentrations in coflowing partially premixed methane/air flames , 1999 .

[54]  Rahima K. Mohammed,et al.  Computational and experimental study of a forced, timevarying, axisymmetric, laminar diffusion flame , 1998 .

[55]  Marshall B. Long,et al.  Soot formation in laminar diffusion flames , 2005 .

[56]  David E. Keyes,et al.  Numerical Solution of Two-Dimensional Axisymmetric Laminar Diffusion Flames , 1986 .

[57]  John N. Shadid,et al.  Stability of operator splitting methods for systems with indefinite operators: Advection-diffusion-reaction systems , 2009, J. Comput. Phys..

[58]  Habib N. Najm,et al.  Regular Article: A Semi-implicit Numerical Scheme for Reacting Flow , 1999 .

[59]  C. Westbrook,et al.  Chemical kinetic modeling of hydrocarbon combustion , 1984 .

[60]  M. Smooke,et al.  The impact of detailed multicomponent transport and thermal diffusion effects on soot formation in ethylene/air flames , 2009 .

[61]  Alexandre Ern,et al.  Thermal diffusion effects in hydrogen-air and methane-air flames , 1998 .

[62]  de Lph Philip Goey,et al.  A Numerical Study of a Premixed Flame on a Slit Burner , 1995 .

[63]  Tiziano Faravelli,et al.  Wide-Range Kinetic Modeling Study of the Pyrolysis, Partial Oxidation, and Combustion of Heavy n-Alkanes , 2005 .

[64]  A. Gomez,et al.  Computational and experimental study of steady axisymmetric non-premixed methane counterflow flames , 2007 .

[65]  C. Law,et al.  Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbon and oxygenated fuels , 2012 .