A computational study to compare some plastic polymers with potassium bromide using density functional theory and UV-Visible spectroscopy

Boubaker.M. Hosouna; Omar  Bay; Altayeb  Alhoudairy

doi:10.54172/4y131d82

Authors

Boubaker.M. Hosouna Department of Chemistry, Faculty of Science, Sebha University, Libya. Author
Omar Bay Department of Chemis-try, Faculty of Science, Sebha University, Libya Author
Altayeb Alhoudairy Department of Chemistry, Faculty of Science, Sebha University, Libya Author

DOI:

https://doi.org/10.54172/4y131d82

Keywords:

Polyamide, Polyethylene and Polycarbonate, Potassium bromide, DFT, UV- Visible

Abstract

This study presents the value of computer simulation in a comparative analysis of some of the most common polymers (polyamide, polyethylene, and polycarbonate) used in the plastics industry. The introduction of density functional theory (DFT) has greatly facilitated the application of computational science to these materials, in addition to the calculation of UV-visible spectra. The objective of this study was to ascertain the potential of these calculations to elucidate and compare polymers when mixed with a potassium bromide promoter. The most favorable result was observed for polyethylene, where the highest internal energy was 3812.125698 Hartree and the lowest polar moment was 8.417560 Debye. This resulted in a reduction of the total charge between the potassium bromide complex and polyethylene. Additionally, the highest UV absorbance was 800.00 nm, thus making it the safest of the remaining polymers. This provides assurance that when used as a carrier for any baked goods where potassium bromide has been used as a strengthening agent, it is the optimal choice.

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