R. Hsissou
Aug 15, 2021
Citations
3
Influential Citations
84
Citations
Quality indicators
Journal
Journal of Molecular Liquids
Abstract
Abstract The objective of our review is the development and application of epoxy polymers and its composites, as well as their potential anticorrosive coating for carbon steel in a marine medium (3.5% NaCl). Several epoxy polymers such as triglycidyl ether tribisphenol A of ethylene (TGETBAE), hexaglycidyl trimethylene dianiline of ethylene (HGTMDAE), pentaglycidyl ether pentaphenoxy of phosphorus (PGEPPP), pentaglycidyl ether pentabisphenol A of phosphorus (PGEPBAP) and decaglycidyl pentamethylene dianiline of phosphorus (DGPMDAP) were cured by methylene dianiline (MDA) as hardener agent and formulated by natural phosphate (NP) as load to develop thermosetting composites films such as TGETBAE/MDA/NP, HGTMDAE/MDA/NP, PGEPPP/MDA/NP, PGEPBAP/MDA/NP and DGPMDAP/MDA/NP. Further, in the part including DFT calculations, various global quantum chemical descriptors (GQCDs) such as energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), ionization energy (IE), electron affinity (EA), gap energy (ΔE), chemical softness (σ), chemical hardness (η), electronegativity (χ), electrophilic character (ω), work function of Fe-metal (Fe-CS), Fukui indices ( f k + and f k - ), local softness ( σ k ± ), electrophilicity ( ω k ± ), dual Fukui functions ( f k 2 ), dual local softness ( Δ σ k ) and philicity ( Δ ω k ) were investigated and discussed in more details. These GQCDs were calculated using density functional theory (DFT) method at B3LYP/6-311G(d,p) basis set. Finally, the results obtained by Monte Carlo simulations are in very good agreement with data of DFT calculation and the results obtained experimentally.