Numerical modelling of ion transport in flames

References

• A. Fialkov, Investigations on ions in flames, Prog. Energy Combust. Sci. 23 (1997), pp. 399–528.
   Web of Science ®Google Scholar
• M. Belhi, P. Domingo, and P. Vervisch, Modelling of the effect of DC and AC electric fields on the stability of a lifted diffusion methane/air flame, Combust. Theory Model. 17 (2013), pp. 749–787.
   Web of Science ®Google Scholar
• J. Deckers and A. van Tiggelen, Extraction of ions from a flame, Combust. Flame 1 (1957), pp. 281–286.
   Web of Science ®Google Scholar
• J. Deckers and A. van Tiggelen, Ion identification in flames, Proc. Combust. Inst. 7 (1958), pp. 254–255.
   Google Scholar
• P. Knewstubb and T. Sugden, Mass spectrometry of the ions present in hydrocarbon flames, Proc. Combust. Inst. 7 (1958), pp. 247–253.
   Google Scholar
• S.D. Jaegere, J. Deckers, and A. van Tiggelen, Identity of the most abundant ions in some flames, Proc. Combust. Inst. 8 (1961), pp. 155–160.
   Google Scholar
• J. Peeters and A. van Tiggelen, Experimental determination of the rate of the chemi-ionization process, Proc. Combust. Inst. 12 (1969), pp. 437–446.
   Google Scholar
• J. Goodings, D. Bohme, and C. Ng, Detailed ion chemistry in methane–oxygen flames. Part 1: Positive ions, Combust. Flame 36 (1979), pp. 27–43.
   Web of Science ®Google Scholar
• J. Goodings, D. Bohme, and C. Ng, Detailed ion chemistry in methane–oxygen flames. Part 2: Negative ions, Combust. Flame 36 (1979), pp. 45–62.
   Web of Science ®Google Scholar
• R.C. Brown and A.N. Eraslan, Simulation of ionic structure in lean and close-to-stoichiometric acetylene flames, Combust. Flame 73 (1988), pp. 1–21.
   Web of Science ®Google Scholar
• A.N. Eraslan and R.C. Brown, Chemiionization and ion–molecule reactions in fuel-rich acetylene flames, Combust. Flame 74 (1988), pp. 19–37.
   Web of Science ®Google Scholar
• J. Prager, Modeling and simulation of charged species in lean methane–oxygen flames, Ph.D. thesis, Ruprecht-Karls-Universität, Heidelberg, Germany, 2005.
   Google Scholar
• J. Prager, U. Riedel, and J. Warnatz, Modeling ion chemistry and charged species diffusion in lean methane–oxygen flames, Proc. Combust. Inst. 31 (2007), pp. 1129–1137.
   Web of Science ®Google Scholar
• M.J. Papac and D. Dunn-Rankin, Modelling electric field driven convection in small combustion plasmas and surrounding gases, Combust. Theory Model. 12 (2007), pp. 23–44.
   Web of Science ®Google Scholar
• N. Speelman et al., Validation of a novel numerical model for the electric currents in burner-stabilized methane–air flames, Proc. Combust. Inst. 35 (2014), pp. 847–854.
   Web of Science ®Google Scholar
• F. Bisetti and M.E. Morsli, Calculation and analysis of the mobility and diffusion coefficient of thermal electrons in methane/air premixed flames, Combust. Flame 159 (2012), pp. 3518–3521.
   Web of Science ®Google Scholar
• F. Bisetti and M.E. Morsli, Kinetic parameters, collision rates, energy exchanges and transport coefficients of non-thermal electrons in premixed flames at sub-breakdown electric field strengths, Combust. Theory Model. 18 (2014), pp. 148–184.
   Web of Science ®Google Scholar
• E.A. Mason and E.W. McDaniel, Transport Properties of Ions in Gases, Wiley-Interscience, New York, NY, 1988.
   Google Scholar
• S. Selle and U. Riedel, Transport coefficients of reacting air at high temperature, in Proceedings of the 38th Aerospace Sciences Meeting and Exhibit, 10–13 January 2000, Reno, NV. Paper No. AIAA 2000-0211. Available at http://www.iwr.uni-heidelberg.de/groups/reaflow/user/OLD/selle/docs/AIAA2000_0211.pdf.
   Google Scholar
• D.J.I. Russell, NIST Computational Chemistry Comparison and Benchmark Database, 2013. Available at http://cccbdb.nist.gov/.
   Google Scholar
• R. Bosque and J. Sales, Polarizabilities of solvents from the chemical composition, J. Chem. Info. & Comput. Sci. 42 (2002), pp. 1154–1163.
   PubMedGoogle Scholar
• E. Gogolides and H. Sawin, Continuum modeling of radio-frequency glow discharges. I: Theory and results for electropositive and electronegative gases, J. Appl. Phys. 72 (1992), pp. 3971–3987.
   Web of Science ®Google Scholar
• T. Pedersen and R.C. Brown, Simulation of electric field effects in premixed methane flames, Combust. Flame 94 (1993), pp. 433–448.
   Web of Science ®Google Scholar
• M. Belhi, P. Domingo, and P. Vervisch, Direct numerical simulation of the effect of an electric field on flame stability, Combust. Flame 157 (2010), pp. 2286–2297.
   Web of Science ®Google Scholar
• R.J. Kee, M.E. Coltrin, and P. Glarborg, Chemically Reacting Flow: Theory & Practice, Wiley-Interscience, Hoboken, NJ, 2003.
   Google Scholar
• R.V. Chiflikian, The analog of Blanc's law for drift velocities of electrons in gas mixtures in weakly ionized plasma, Phys. Plasmas 2 (1995), pp. 3902–3909.
   Web of Science ®Google Scholar
• J.O. Hirschfelder, C.F. Curtiss, and R.B. Bird, The Molecular Thoery of Gases and Liquids, John Wiley, New York, NY, 1954.
   Google Scholar
• W.F. Siems, L.A. Viehland, and J. Herbert H. Hill, Improved momentum-transfer theory for ion mobility. 1: Derivation of the fundamental equation, Anal. Chem. 84 (2013), pp. 9782–9791.
   Web of Science ®Google Scholar
• J. Lawton and F. Weinberg, Electrical Aspects of Combustion, Clarendon Press, London, 1969.
   Google Scholar
• S. Chapman and T. Cowling, The Mathematical Theory of Non-Uniform Gases, Cambridge University Press, Cambridge, 1970.
   Google Scholar
• A. Ern and V. Giovangigli, Multicomponent Transport Algorithms, Lecture Notes in Physics, New Series Monographs, Springer-Verlag, Heidelberg, 1994.
   Google Scholar
• V. Giovangigli, Multicomponent transport algorithms for partially ionized plasmas, J. Comput. Phys. 210 (2010), pp. 4117–4142.
   Web of Science ®Google Scholar
• V. Giovangigli, Multicomponent flow modeling, in Modeling and Simulation in Science, Engineering and Technology, Birkhäuser, Basel, 1999.
   Google Scholar
• E.A. Mason, R.J. Munn, and F.J. Smith, Transport coefficients of ionized gases, Phys. Fluids 10 (1967), p. 1827.
   Web of Science ®Google Scholar
• A. Buckingham, P. Fowler, and M. Hutson, Theoretical studies of van der Waals molecules and intermolecular forces, Chem. Rev. 88 (1988), pp. 963–988.
   Web of Science ®Google Scholar
• V. Aquilanti, D. Cappelletti, and F. Pirani, Range and strength of interatomic forces: Dispersion and induction contributions to the bonds of dications and of ionic molecules, Chem. Phys. 209 (1996), pp. 299–311.
   Web of Science ®Google Scholar
• A. Vincenzo et al., Orientational and spin–orbital dependence of interatomic forces, J. Chem. Soc., Faraday Trans. 2 85 (1989), pp. 955–964.
   Google Scholar
• D. Cappelletti, G. Liuti, and F. Pirani, Generalization to ion–neutral systems of the polarizability correlations for interaction potential parameters, Chem. Phys. Lett. 183 (1991), pp. 297–303.
   Web of Science ®Google Scholar
• L. Viehland et al., Tables of transport collision integrals for (n, 6, 4) ion–neutral potentials, At. Data & Nucl. Data Tabs 16 (1975), pp. 495–514.
   Google Scholar
• A. Burcat, Ideal gas thermodynamic data in polynomial form for combustion and air pollution use, 2006. Available at http://garfield.chem.elte.hu/Burcat/burcat.html.
   Google Scholar
• P. Stephens et al., Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields, J. Phys. Chem. 98 (1994), pp. 11623–11627.
   Web of Science ®Google Scholar
• T. Dunning, Gaussian basis sets for use in correlated molecular calculations. I: The atoms boron through neon and hydrogen, J. Chem. Phys. 90 (1989), pp. 1007–1023.
   Web of Science ®Google Scholar
• J. Hub et al., Thermodynamics of hydronium and hydroxide surface solvation, Chem. Sci. 5 (2014), pp. 1745–1749. Available at http://dx.doi.org./10.1039/C3SC52862F.
   Google Scholar
• H. Ellis et al., Transport properties of gaseous ions over a wide energy range. Part I, At. Data Nucl. Data Tables 17 (1976), pp. 177–210. Available at http://www3.nd.edu/sst/teaching/AME60637/reading/1976_ADNDT_Ellis_Pai_McDaniel_ transport_properties_gaseous_ions.pdf.
   Google Scholar
• H. Ellis et al., Transport properties of gaseous ions over a wide energy range. Part II, At. Data Nucl. Data Tables 22 (1978), pp. 179–217.
   Google Scholar
• H. Ellis et al., Transport properties of gaseous ions over a wide energy range. Part III, At. Data Nucl. Data Tables 31 (1984), pp. 113–151.
   Web of Science ®Google Scholar
• L. Viehland and E. Mason, Transport properties of gaseous ions over a wide energy range. Part IV, At. Data Nucl. Data Tables 60 (1995), pp. 37–95. Available at http://www.mice.iit.edu/scratch/scratch/ben/MTA/Thesis/References/MobilityH3_Viehland.pdf.
   Google Scholar
• G.P. Smith et al., GRI-Mech, 2000. Available at http://www.me.berkeley.edu/gri-mech/.
   Google Scholar
• D. Kim et al., Uncertainty quantification of ion chemistry in lean and stoichiometric homogenous mixtures of methane, oxygen, and argon, Combust. Flame 162 (2015), pp. 2904–2915. Available at http://dx.doi.org./10.1016/j.combustflame.2015.03.013.
   Google Scholar
• R.J. Kee et al., A Fortran program for modeling steady laminar one-dimensional premixed flames, Rep. SAND85-8240, Sandia National Laboratories, 1985.
   Google Scholar
• LXcat repository: Phelps database (N2, CO); Morgan database (O2, H2, CO2, H2O); and Hayashi database (CH4), 2012. Available at http://www.lxcat.laplace.univ-tlse.fr.
   Google Scholar
• I. Dotan, W. Lindinger, and D.L. Albritton, Mobilities of various mass-identified positive and negative ions in helium and argon, J. Chem. Phys. 64 (1976), pp. 4544–4547.
   Web of Science ®Google Scholar
• H. Böhringer, M. Durup-Ferguson, and D. Fahey, Mobilities of various mass-identified positive ions in helium, neon and argon, J. Chem. Phys. 79 (1983), p. 1974. Available at http://dx.doi.org/10.1063/1.445979.
   Google Scholar
• W. Lindinger and D. Albritton, Mobilities of various mass-identified positive ions in helium and argon, J. Chem. Phys. 62 (1975), p. 3517.
   Web of Science ®Google Scholar
• M. McFarland et al., Flow–drift technique for ion mobility and ion–molecule reaction rate constant measurements. I: Apparatus and mobility measurements, J. Chem. Phys. 59 (1973), p. 6610.
   Web of Science ®Google Scholar
• E. Graham et al., Mobilities and longitudinal diffusion coefficients of mass-identified hydrogen ions in H2 and deuterium ions in D2 gas, J. Chem. Phys. 59 (1973), p. 3477.
   Web of Science ®Google Scholar
• I. Dotan et al., Mobilities of CO+2, N2H+, H3O+, H3O+H2O, and H3O+(H2O)2 ions in N2, J. Chem. Phys. 65 (1976), p. 5028.
   Web of Science ®Google Scholar
• J. Warnatz, Rate coefficients in the C/H/O system, in Combustion Chemistry, W.C. Gardiner, ed., Springer-Verlag, New York, 1984, pp. 197–360.
   Google Scholar