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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Modeling and Simulation of Soft Matter II

CPP 16.7: Talk

Tuesday, March 19, 2024, 11:30–11:45, H 0106

Exploring the Role of Ionic Liquids in Polyethylene Terephthalate Glycolysis by Molecular Dynamics Simulations — •Mohamed Nosir and Manuel A Ortuño — CIQUS, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain

Recently, ionic liquids (ILs) have been used as environmentally friendly catalysts in the depolymerization of polyethylene terephthalate (PET). We hereby introduce a computational study to understand the function of ILs as a catalyst in the chemical recycling of PET in the presence of ethylene glycol (EG). Our study focuses on the investigation of the roles of cholinium phosphate ([Ch]⁺)₃ [PO₄]³⁻ IL in the glycolytic degradation of PET. For this issue, classical molecular dynamics (MD) simulations were performed to analyze the structure and thermodynamic properties of the IL/EG/PET ternary systems, under a wide range of experimental conditions. After the equilibration of the system, our MD simulation results provide insights into the potential mechanism of PET glycolysis catalyzed by ILs. Our findings demonstrate that anions are primarily responsible for establishing significant hydrogen bonding with EG. Meanwhile, cations interact with the carbonyl oxygen of PET. Our MD simulations exhibit remarkable agreement with the most recent theoretical and experimental investigations. The employed approach for MD simulation in this particular investigation has the potential to be expanded upon in order to explore additional systems consisting of ILs, alcohols, and PET. As a result, valuable knowledge can be gained regarding the underlying mechanism and kinetics of PET depolymerization.

Keywords: Polyethylene terephthalate; Ionic liquids; Ethylene glycol; Catalysis; Molecular Dynamics Simulations