Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods.

Mohammed Elhoudi, Rachid Oukhrib, Christian A Celaya, Daniel G Araiza, Youness Abdellaoui, Issam Barra, Younes Brahmi, Hassan Bourzi, Miguel Reina, Abdallah Albourine, Hicham Abou Oualid

Journal of molecular modeling 2022 Jan 15

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Herein, bio-based alginates (Alg) containing metallic beads (Ce and Cu) were synthesized via an alginate cross-linking method, and their properties were studied using experimental techniques combined with theoretical simulations. Materials were characterized through Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), and scanning electron microscope (SEM) images, to determine the cross-linking structural features, thermal stability, and surface morphology of alginates. Besides, density functional theory (DFT) methods were employed to calculate global reactivity parameters such as HOMO-LUMO gap energies (ΔEH-L), electronegativity (χ), hardness (η), and electrophilic and nucleophilic indicators, using both gas and aqueous media for the study of the complexation process. Among other features, characterization of the thermal properties showed that Alg@Ce and Alg@Cu alginate beads behave differently as a function of the temperature. This behavior was also predicted by the conformation energy differences between Alg@Ce and Alg@Cu, which were found out theoretically and explained with the combined study of the vibrational modes between the carboxylate group with either Ce or Cu. Overall, the reactivity of the Alg@Ce alginate bead was higher than that of the Alg@Cu counterpart, results could be used as a cornerstone to employed the materials here studied in a wide range of applications. © 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Citation

Mohammed Elhoudi, Rachid Oukhrib, Christian A Celaya, Daniel G Araiza, Youness Abdellaoui, Issam Barra, Younes Brahmi, Hassan Bourzi, Miguel Reina, Abdallah Albourine, Hicham Abou Oualid. Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods. Journal of molecular modeling. 2022 Jan 15;28(2):37