期刊
CHEMSYSTEMSCHEM
卷 2, 期 4, 页码 -出版社
WILEY
DOI: 10.1002/syst.201900051
关键词
Automatic Mechanism Generation; Computational Chemistry; Dimethyl Sulfide; Kinetics; Thermochemistry
资金
- Gas Phase Chemical Physics Program of the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DESC0014901]
Automatic mechanism generation is a powerful approach to understanding complex chemical mechanisms. Here we describe the expansion of an open source mechanism creating software, the Reaction Mechanism Generator or RMG, to oxygenated sulfur systems. This principally involved the expansion of thermochemistry estimation techniques for higher valence oxygenated sulfur molecules. As a demonstration of this new tool, we present an automatically generated mechanism describing the oxidation of dimethyl sulfide. This mechanism is then compared to several experimental studies of dimethyl sulfide oxidation. This case study provides insight into the transformation of sulfur species in the atmosphere, especially the formation pathways of sulfoxides, sulfones, and sulfur dioxide. However, the applications of the newly enhanced mechanism generation tool extend far beyond this single system with obvious use in understanding a variety of atmospheric, petrochemical, and other industrial chemistries.
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