Theoretical Study on the Thermal Degradation Process of Nylon 6 and Polyhydroxybutyrate

Abstract

This work presents the study of the thermal degradation process of two selected polymers: nylon 6 and polyhydroxybutyrate (PHB), representatives of polyamides and polyesters, frequently used nowadays. It is extremely important to specify optimal conditions that would allow a non-toxic and fast reprocessing of polymers in the plastic industry. The Density Functional Theory (DFT) method and a set of various computational details were applied to investigate the influence of the solvent presence and the rise of temperature on the thermodynamics of the degradation process. Obtained results were compared for both of the studied polymers, highlighting observed similarities. External conditions leading to the spontaneity of the nylon 6 thermal degradation process have been estimated. The results described in this paper can be useful in future research works investigating biodegradation conditions of the studied polymers.

Keywords

• DFT
• nylon 6
• PHB
• degradation process