DOI: 10.1002/kin.70038">
 

Modeling the effects of trimethylsilanol on syngas combustion kinetics

Document Type

Article

Publication Date

2026

Department/School

Engineering Technology

Publication Title

International Journal of Chemical Kinetics

Abstract

A perturbation analysis modeling approach based on a genetic algorithm was used to identify possible reaction pathways to explain previous experimental observations of the strong acceleration of syngas auto-ignition by trimethylsilanol (TMSO). Organosilicon reactions were taken from an existing chemical kinetic mechanism for tetramethylsilane pyrolysis which also contained TMSO reactions. The experimental targets for optimization were ignition delay times and peak OH radical concentrations in the range 1010–1070 K, 5 atm with dilute (4%) ϕ = 0.1 syngas mixtures in N2/Ar containing 0, 200, and 1000 ppm TMSO. Hundreds of thousands of trials resulted in three models which accurately predicted the experimental auto-ignition times and peak OH concentrations. Rate of production analyses indicated that TMSO forms dimethylsilanediol, which then reacts creating two “catalytic loops.” The net effect of the loops is to accelerate the reaction H2 + O = OH + H at a faster effective rate than H2/O2 kinetics alone, thus enhancing the reactivity of syngas. The formation of the loops may be attributable to the high Si–C bond energies in siloxanols, reducing rates of thermal decomposition and allowing dimethylsilanediol to react with H2 for a longer duration compared with its alkane analog. The results of the current work provide valuable direction for fundamental studies of these new hypothesized reaction pathways.

Comments

A. B. Mansfield is a faculty member in EMU's School of Engineering.

Link to Published Version

DOI: 10.1002/kin.70038

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