Theoretical characterizations, and quantum chemical modeling (DFT and MCs) of waste plastic composites for CO2 capture and climate change mitigation

Authors

Doha E. Abdelsattar, Egyptian Petroleum Research Institute (EPRI), Nasr City 11727, Cairo, Egypt
A. Elaraby, Egyptian Petroleum Research Institute (EPRI), Nasr City 11727, Cairo, EgyptFollow
Hamdy M. Naguib, Department of Petroleum Applications, Egyptian Petroleum Research Institute (EPRI), Nasr City 11727, Cairo, Egypt.
Safinaz H. El-Demerdash, Chemistry Department, Faculty of Science, Menoufia University, Shebin El-Kom 32512, Egypt.
E. G. Zaki, Egyptian Petroleum Research Institute (EPRI), Nasr City 11727, Cairo, Egypt.
Asmaa B. El-Meligy, Chemistry Department, Faculty of Science, Menoufia University, Shebin El-Kom 32512, Egypt

Article Type

Research Paper

Abstract

B3LYP/6-311++g(d,p) quantum mechanical calculations were conducted to study the molecular structure, vibrational frequencies and electronic absorption spectra of polyethylene (PE), polyvinyl chloride (PVC) and polyethylene terephthalate (PET). The examined polymers were characterized experimentally and theoretically via FT-IR, Raman, UV–Visible and NMR spectra. From FMOs (Frontier molecular orbitals), the energy gap value, and electron density (ED) distribution analysis were carried out. Also, theoretical investigation was conducted on the examined PE, PVC, and PET to gather additional information regarding the correlation between their molecular and electronic structures and their capacity to enhance the properties of dicalcium silicate (C2S) and facilitate CO2 capture using DFT (Density Functional Theory) and MCs (Monte Carlo simulation).

Keywords

Waste plastic: DFT: IR: Raman; MCs.

Recommended Citation

Abdelsattar, Doha E.; Elaraby, A.; Naguib, Hamdy M.; El-Demerdash, Safinaz H.; Zaki, E. G.; and El-Meligy, Asmaa B. (2025) "Theoretical characterizations, and quantum chemical modeling (DFT and MCs) of waste plastic composites for CO2 capture and climate change mitigation," Egyptian Journal of Petroleum: Vol. 34 : Iss. 4 , Article 6.
Available at: https://doi.org/10.62593/2090-2468.1088

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