title: Mechanisms of propylene glycol and triacetin pyrolysis.
abstract: Propylene glycol and triacetin are chemical compounds, commonly used as food additives. Though the usage of the pure chemicals is not considered harmful when used as dietary supplements, little is known about the nature of their thermal degradation products and the impact they may have on human health. For these reasons, in this manuscript we investigate the thermal decomposition mechanisms of both neutral propylene glycol and triacetin in the gas phase by a novel simulation framework. This is based on a free energy sampling methodology followed by an accurate energy refinement. Structures, Gibbs free energy barriers, and rate constants at 800 K were computed for the different steps involved in the two pyrolytic processes. The thermal decomposition mechanisms found theoretically for propylene glycol and triacetin were validated by a qualitative experimental investigation using gas-phase chromatography-mass spectroscopy, with excellent agreement. The results provide a validation of the novel simulation framework and shed light on the potential hazard to the health that propylene glycol and triacetin may have when exposed to high temperatures.
authors.affiliation: IBM Research-Zurich, Säumerstrasse 4, 8803 Rüschlikon, Switzerland. teo@zurich.ibm.com
authors.forename: Teodoro
authors.initials: T
authors.lastname: Laino
authors.forename: Christian
authors.initials: C
authors.lastname: Tuma
authors.forename: Philippe
authors.initials: P
authors.lastname: Moor
authors.forename: Elyette
authors.initials: E
authors.lastname: Martin
authors.forename: Steffen
authors.initials: S
authors.lastname: Stolz
authors.forename: Alessandro
authors.initials: A
authors.lastname: Curioni