This manuscript presents a study on the thermal decomposition mechanisms of propylene glycol and triacetin, two chemical compounds commonly used as food additives. The study combines computational simulations and experimental investigations to understand the potential hazards of these compounds when exposed to high temperatures.
**Key Points:**
* The study employs a novel simulation framework based on free energy sampling and energy refinement methods.
* The thermal decomposition mechanisms of propylene glycol and triacetin were computed, and the results were validated through gas-phase chromatography and mass spectroscopy.
* The study found that propylene glycol can dehydrate into propanal, a potentially harmful substance, while triacetin forms various unidentified degradation products.
* The pyrolysis of propylene glycol and triacetin was investigated under various conditions, including catalytic properties and reactant concentrations.
* The study also compared the unique reactivity of diols in homogeneous oxidation conditions with triols and alkanols.
* The computational findings were supported by experimental data, with good agreement between the two.
* The study provides insights into the potential hazards of propylene glycol and triacetin when exposed to high temperatures, which is relevant for food safety and industrial applications.
**Main Message:**
The study highlights the importance of understanding the thermal decomposition mechanisms of chemical compounds used in food additives, particularly when exposed to high temperatures. The novel simulation framework used in this study provides a reliable method for predicting the potential hazards of these compounds. The results demonstrate that propylene glycol and triacetin can form harmful degradation products, emphasizing the need for careful monitoring and control of food processing conditions. Overall, the study underscores the significance of regulatory oversight in ensuring food safety and the safe use of chemical additives in industrial applications.
Citation
Laino, Teodoro, Christian Tuma, Philippe Moor, Elyette Martin, Steffen Stolz, and alessandro Curioni. “Mechanisms of Propylene Glycol and Triacetin Pyrolysis.” The Journal of Physical Chemistry a 116, no. 18 (May 10, 2012): 4602–9. https://doi.org/10.1021/jp300997d.
Laino, Teodoro, Christian Tuma, Philippe Moor, Elyette Martin, Steffen Stolz, and alessandro Curioni. “Mechanisms of Propylene Glycol and Triacetin Pyrolysis.” The Journal of Physical Chemistry a 116, no. 18 (May 10, 2012): 4602–9. https://doi.org/10.1021/jp300997d.
