Berlin 2024 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 15: Poster I

CPP 15.15: Poster

Montag, 18. März 2024, 18:00–20:00, Poster C

Computing thermodynamic and kinetic properties for the primary reactions during sucrose pyrolysis — •Oliver Heymer, Jakob Kraus, and Jens Kortus — Institute of Theoretical Physics, TU Bergakademie Freiberg, Leipziger Str. 23, D-09599 Freiberg, Germany

The thermodynamic properties of the hydrolysis of sucrose as well as the formation of anhydrofructose were investigated at the gold-standard CCSD(T)-level. This level of accuracy enables the comparison of results obtained from perturbation theory and density functional theory. By combining climbing image nudged elastic band calculations with subsequent transition state optimizations, it was possible to report minimum energy paths and highest-energy transition states for both reactions.

At temperatures ranging from 0 to 1500 K, it was found that the hydrolysis reaction is both exothermic and exergonic. For the formation of anhydrofructose, endothermic behavior in the same temperature range was reported. Additionally, this reaction is endergonic from 0 to 450 K and becomes exergonic reaching a temperature of 500 K.

The identification of transition states allowed for an estimate of activation energies and therefore standard reaction rate constants. Lastly, it was possible to study interesting mechanistic aspects that occur during the reactions.

Keywords: Density functional theory; Nudged elastic band; Quantum chemistry; Thermodynamics; Kinetics