(179d) Thermophysical Properties of Binary Mixtures of Polyethylene and Higher n-Alkanes
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Engineering Sciences and Fundamentals
Thermodynamic and Transport Properties Under Pressure
Sunday, November 5, 2023 - 4:30pm to 4:50pm
To simplify the understanding of polymer deconstruction, smaller model systems are studied to clearly define the kinetics, mechanisms, and product selectivity before exploring more complex polymeric systems. In this work, we present a model for the prediction of thermophysical properties of binary mixtures of linear polyethylene (PE) and higher n-alkanes. By integrating high-throughput molecular dynamics simulations and machine learning techniques, we accurately model density and diffusion coefficients at different concentrations (C), molecular weights, pressures (P), and temperatures (T) in ranges relevant to chemical recycling. Our model provides new insights into methods to control the selectivity of the reactions and properties of the final products.
*This work was supported as part of the Center for Plastics Innovation, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science.