Ivana Lourenço de Mello Ferreira

Evaluation of different methods to prepare superabsorbent hydrogels based on deacetylated gellan

This study stands out for analyzing distinct ways of preparing hydrogels from deacetylated gellan gum that have high swelling capacity and good thermal resistance. We carried out a thorough investigation, applying various combinations of different experimental parameters. Two preparation methods were evaluated, in which the pH was adjusted before or after thermal treatment of the gellan solution, with subsequent addition of the crosslinking agent, to assess the influence of preparation method on the conformation of the gellan chains regarding formation of double helices. The pH range tested varied from acid (2, 3 or 4) to basic (8, 9 or 10). Gellan solution was prepared in different concentrations. Both pure gellan and hydrogel samples were characterized by Fourier-transform infrared spectroscopy and thermogravimetry. Pure gellan was also characterized by atomic absorption spectroscopy. The swelling degree of the hydrogels was analyzed. The results showed that all the hydrogels had high swelling capacity (>400%), so they can be considered superabsorbent materials. Hydrogels prepared with acid pH in general had lower thermal resistance than samples prepared in alkaline pH, regardless of the preparation method. Samples prepared with alkaline pH tended to have initial decomposition temperature similar to that of pure gellan.

Interaction of polyelectrolyte complex between sodium alginate and chitosan dimers with a single glyphosate molecule: A DFT and NBO study

The formation of a polyelectrolyte complex through dimers of alginate and chitosan in the presence of sodium cations (SA/CS), and its interaction with the glyphosate herbicide, has been investigated at the DFT level (B3LYP/6‒311+G(d,p)). The lowest energy structure for SA/CS presents one Na+ cation coordinated to both dimers and formation of two H-bonds involving COO- and NH3+. The coordination energy of Na+ contributes with about 40% of the total complex stabilization energy. LMOEDA method indicates important contribution of covalent nature to stabilization of SA/CS. This result is corroborated by NBO analysis which shows high contribution of lp(O)→σ*(NH) overlapping, with average energy of 30 kcal mol-1 for the formed H-bonds. Two water molecules neighboring the complex increases its stability and promotes an octahedral coordination arrangement around Na+. The glyphosate interacts with SA/CS coordinating to Na+ and bonding to the chitosan dimer by H-bond, in agreement to performed fluorescence microscopy measurements.