Study on the Thermodynamic Stability of Biodegradable Compounds and Strategy to Enhance Degradation Efficiency of Organic Pollutants

Synthetic polymers have benefits for daily life, but their durability and chemical stability make them difficult to break down causing ecological problems.

There are many different types of degradation, such as hydrolysis, thermal degradation, light degradation, and chemical factors induced degradation, such as oxidation degradation. Degradation rates differ by the types of degradation.

In this research, physicochemical and computational studies were performed for quantitative and qualitative characterization of the polymer molecules and organic pollutants to investigate their degradable activities. Computational methods employing Density Functional Theory (DFT) were used to model various polymers for their biodegradability. To measure their effectiveness, the molecules were assessed for thermodynamic stability, reactivity, and polarization.

Molecular editing programs equipped with an auto-optimization feature, which determines the theoretical values of a certain molecule’s atomic and biochemical properties of the molecules were used. These tools with Density Functional Theory allow users to build virtually any molecule and optimize its geometry according to various force field options. For this study, the Universal Force Field option was used.