Temperature-driven reaction pathways of gas-phase protonated glycolaldehyde formation and dissociation

Abstract

Glycolaldehyde, a simple yet crucial organic compound, plays an important role in atmospheric chemistry and prebiotic studies. In this study, we examine the formation and thermal dissociation of protonated glycolaldehyde and its isomers. To achieve this, we develop comprehensive reaction networks using a novel approach based on ab initio molecular dynamics simulations, and analyze their behavior across thermal and hyperthermal temperature regimes. This approach offers valuable insights into the free energy landscape, reaction pathways, and temperature-dependent mechanisms of molecular formation. Our results demonstrate that the reaction network is highly temperature-dependent. Above 400 K, the transition to the product predominantly occurs through a direct pathway from reactant to product, primarily driven by transient high-temperature effects. This work highlights the potential of molecular dynamics simulations to enhance our understanding of atmospheric and interstellar chemistry, surpassing the limitations of conventional models.