2023 AIChE Annual Meeting
(197f) Decoding Polymer Behavior: The Power of Molecular Modeling
Polymers are widely used in various industries for their diverse properties, but their limited recyclability raises concerns about their sustainability. Conventional recycling methods are challenged by product quality and cost, highlighting the need for alternative upcycling processes to convert these polymers to value-added products. To improve such processes, efficient solvents must be designed, which is where molecular modeling comes in. Molecular dynamics (MD) is a complementary tool to experimental studies that provides molecular insights into polymer-solvent systems. In this poster, we showcase the power of MD by presenting various fundamental properties to describe polymer behavior in two polar organic solvents: tetrahydrofuran (THF) and dimethylformamide (DMF). These properties include end-to-end distance, radius of gyration, radial distribution functions, shape descriptors, end-to-end vector correlation function, dihedral autocorrelation function, surface area, and electrostatic potential. We investigate the effects of varying chain lengths on the structure and dynamics of polyvinyl chloride (PVC) and compare our results to experimental data. Our findings suggest that the PVC120 model accurately represents experimental data when performing atomistic molecular simulations. Overall, this research demonstrates the potential of molecular modeling to decode polymer behavior and improve upcycling processes, contributing to the development of more sustainable and efficient materials in various industries.