A reduced mechanism for methanol oxidation in supercritical water

Chemical Engineering Science

Volumn 53, Issue 5, 1998, Pages 857-867

  Brock, Eric E ^a   Savage, Phillip E ^a   Barker, John R ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Kinetics; Mechanism; Model; Oxidation; Supercritical

Indexed keywords

CHEMICAL REACTORS; MATHEMATICAL MODELS; METHANOL; MONTE CARLO METHODS; REACTION KINETICS; WATER;

SUPERCRITICAL WATER OXIDATION;

OXIDATION;

EID: 0032489048     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2509(97)00387-4     Document Type: Article

References (36)

1. Alkam, M., Pai, V., Butler, P. and Pitz, W. (1996) Methanol and hydrogen oxidation kinetics in water at supercritical states. Combust. Flame 106, 110.
2. Atkinson, R., Baulch, D., Cox, R., Hampson, R., Kerr, J. and Troe, J. (1992) Kinetic and photochemical data for atmospheric chemistry. J. Phys. Chem. Ref. Data 21, 1125.
3. Barner, H., Huang, C., Johnson, T., Jacobs, G., Martch, M. and Killilea, W. (1992) Supercritical water oxidation: an emerging technology. J. Hazardous Mat. 31, 1.
4. Baulch, D., Cobos, C., Cox, R., Frank, P., Hayman, G., Just, Th., Kerr, J., Murrells, T., Pilling, M., Tore, J., Walker, R. and Warnatz, J. (1994) Evaluated kinetic data for combustion modeling, supplement I. J. Phys. Chem. Ref. Data 23, 847.
5. Brock, E. E. (1997) Detailed chemical kinetic modeling of the supercritical water oxidation of simple hydrocarbons. Ph.D. thesis, University of Michigan.
6. 2. A.I.Ch.E. J. 41, 1874-1888.
7. Brock, E. E., Oshima, Y., Savage, P. E. and Barker, J. R. (1996) Kinetics and mechanism of methanol oxidation in supercritical water. J. Phys. Chem. 100, 15,834-15,842.
8. Chen, J.-Y. (1988) A general procedure for constructing reduced reaction mechanisms with given independent relations. Combust. Sci. Technol. 57, 89-94.
9. Clarke, B. L. (1992) General method for simplifying chemical networks while preserving overall stoichiometry in reduced mechanisms. J. Chem. Phys. 97, 4066-4071.
10. Dagaut, P., Cathonnet, M. and Boettner, J. (1996) Chemical kinetic modeling of the supercritical water oxidation of methanol. J. Supercritical Fluids 9, 33.
11. Gao, D., Stockwell, W. R. and Milford, J. B. (1995) First-order sensitivity and uncertainty analysis for a regional-scale gas-phase chemical mechanism. J. Geophys. Res. 100, 23,153-23,166.
12. Gopalan, S. and Savage, P. E. (1995) A reaction network model for phenol oxidation in supercritical water. A.I.Ch.E. J. 41, 1864-1873.
13. Holgate, H. and Tester, J. (1994) Oxidation of hydrogen and carbon monoxide in sub- and supercritical water: reaction kinetics, pathways, and water-density effects 2. elementary reaction modeling. J. Phys. Chem. 98, 810.
14. Kee, R., Rupley, F. and Miller, J. (1990) CHEMKIN-II: A FORTRAN chemical kinetics package for the analysis of gas-phase chemical kinetics. Sandia National Lab Report SAND89-8009.
15. Klinke, D. J. II. and Broadbelt, L. J. (1997) Mechanism reduction during computer generation of compact reaction models. A.I.Ch.E. J. 43, 1828-1837.
16. 2 oxidation model. J. Chem. Phys. 105, 4065-4075.
17. Martino, C. J., Savage, P. E. and Kasiborski, J. (1995) Kinetics and products from o-cresol oxidation in supercritical water. Ind. Engng Chem. Res. 34, 1941-1951.
18. 3 and -CHO substituted phenols. Ind. Engng Chem. Res. 36, 1391-1400.
19. Martino, C. J. and Savage, P. E. (1997b) Thermal decomposition of substituted phenols in supercritical water. Ind. Engng Chem. Res. 36, 1385-1390.
20. Miyoshi, A., Matsui, H. and Washida, N. (1994) Detection and reactions of the HOCO radical in gas phase. J. Chem. Phys. 100, 3532.
21. Oh, C. H., Kochan, R. J., Charlton, T. R. and Bourhis, A. L. (1996) Thermal-hydraulic modeling of super-critical water oxidation of ethanol. Energy Fuels 10, 326-332.
22. Press, W. H., Flannery, B. P., Teukolsky, S. A. and Vetterling, W. T. (1989) Numerical Recipes, pp. 192-203. Cambridge University Press, Cambridge.
23. Ranzi, E., Gaffuri, P., Faravelli, T. and Dagaut, P. (1995) A wide-range modeling study of n-heptane oxidation. Combust. Flame 103, 91-106.
24. Rice, S. F., Hunter, T. B., Rydén, Å. C. and Hanush, R. G. (1996) Raman spectroscopic measurement of oxidation in supercritical water. 1. Conversion of methanol to formaldehyde. Ind. Engng Chem. Res. 35, 2161.
25. Rota, R., Bonini, F., Servida, A., Morbidelli, M. and Carra, S. (1994) Analysis of detailed kinetics schemes for combustion processes: application to a methane-ethane mixture. Chem. Engng Sci. 49, 4211-4221.
26. Schmitt, R. G., Butler, P. B., Bergan, N. E., Pitz, W. J. and Westbrook, C. K. Destruction of Hazardous waste in supercritical water. Part II. A study of high-pressure methanol oxidation kinetics. 1991 Fall meeting of the Western States section, The Combustion Institute, The University of California at Los Angeles, California, 1991.
27. Senkan, S. (1992) Detailed chemical kinetic modeling: chemical reaction engineering of the future. Advance Chemical Engineering, Vol. 18, pp. 95. Academic Press, New York.
28. Stewart, R. W. and Thompson, A. M. (1996) Kinetic data imprecisions in photochemical rate calculations: means, medians, and temperature dependence. J. Geophys. Res. 101, 20,953-20,964.
29. Stolarski, R. S. and Douglass, A. R. (1986) Sensitivity of an atmospheric photochemistry model to chlorine perturbations including consideration of uncertainty propagation. J. Geophys. Res. 91, 7853-7864.
30. Thompson, A. M. and Stewart, R. W. (1991) Effect of chemical kinetics uncertainties on calculated constituents in a tropospheric photochemical model. J. Geophys. Res. 96, 13,089-13,108.
31. Tsang, W. (1987) Chemical kinetic data base for combustion chemistry part 2. Methanol. J. Phys. Chem. Ref. Data 16, 471.
32. Tsang, W. and Hampson, R. F. (1986) Chemical kinetic data base for combustion chemistry Part 1. Methane and related compounds. J. Phys. Chem. Ref. Data 15, 1087.
33. Vandooren, J. and Van Tiggelen, P. (1981) Experimental study of the structure of an ammonia-oxygen flame. Symposium of International Combustion Proceedings, Vol. 18, p. 173.
34. Warnatz, J. (1984) Rate coefficients in the C/H/O system. In Combustion Chemistry, ed. W. C. Gardiner Jr., p. 197. Springer, Berlin.
35. Webley, P. and Tester, J. W. (1991) Fundamental kinetics of methane oxidation in supercritical water. Energy Fuels 5, 411.
36. Webley, P. and Tester, J. W. (1989) Fundamental kinetics of methanol oxidation in supercritical water. In Supercritical Fluid Science and Technology, eds K. P. Johnston and J. M. L. Penninger, pp. 259-275. American Chemical Society, Washington, D.C., U.S.A.