Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation. Issue 4 (6th February 2020)

• Record Type: Journal Article
• Authors: Gillis, Ryan J.; Green, William H.
• Is Part Of: ChemSystemsChem. Volume 2:Issue 4(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-02-06
• Subjects: Automatic Mechanism Generation -- Computational Chemistry -- Dimethyl Sulfide -- Kinetics -- Thermochemistry; Synthetic biology -- Periodicals; Artificial cells -- Periodicals; Chemical systems -- Periodicals; Biochemistry -- Periodicals; Biotechnology -- Periodicals; 572
• DOI: 10.1002/syst.201900051
• Languages: English
• ISSNs: 2570-4206

Abstract

Abstract: 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. Abstract : Feeling the heat : Here we present a thermochemistry prediction scheme for oxygenated sulfur molecules and the application of this scheme in the automatic creation of a reaction mechanism describing the oxidation of dimethyl sulfide.