Development and evaluation of a chemical kinetics reaction mechanism for tetramethylsilane-doped flames
作者： H. Janbazi , Y. Karakaya , T. Kasper , C. Schulz , I. Wlokas
DOI: 10.1016/J.CES.2019.115209
关键词:
摘要: Abstract Tetramethysilane (TMS) is a precursor for flame synthesis of silica (SiO2) nanoparticles. A chemical reaction mechanism was developed the oxidation TMS in lean low-pressure (p ≈ 30 mbar) H2/O2/Ar using species mole fractions, obtained from molecular-beam mass spectrometry (MBMS) measurements matrix-supported flat doped with 600 ppm TMS. The thermodynamic data Si-containing were determined quantum-chemical calculations at G4 level theory. formation and subsequent consumption Si(OH)4, one main products oxidation, Si4O10H4 clusters are hypothesized to be primary pathway rate coefficients either estimated via an algorithmic optimization procedure or assumed based on analogies similar reactions literature. further validated MBMS same base 400 800 ppm
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