ABSTRACT
In the present work, electrospun membranes of polyvinylpyrrolidone (PVP) nanofibers were manufactured using extracts and phenolic fractions of Dysphania ambrosioides (epazote), Opuntia ficus-indica (nopal), and Tradescantia pallida (chicken grass). The characterization of the membranes was carried out by scanning electron microscopy and Fourier transform infrared spectroscopy. The membranes synthesized through the use of the extracts generally showed a slight decrease in the diameter of the fibers but an increase in the size of the pores due to the presence of nanoparticles (rosaries) on the surface of the fibers, while the membranes synthesized using the phenolic fraction demonstrated an inversely proportional relationship between the compounds of this family with the diameter of the fibers and the size of the pore, allowing to elucidate part of the polymerization mechanisms of PVP nanofibers, in addition to proposing a reaction mechanism in the interaction between PVP and phenolic compounds for surface functionalization. Likewise, we demonstrate that the generation of reaction seeds through functionalization allows the addition of other compounds to the fibers in the membranes synthesized using the complete extract.
ABSTRACT
In this work, the structural, electronic, and optical stability properties of the chitosan monomer (M-Ch) and atomic silver complex are reported, as well as a unitary cell of a silver cluster in the gas phase and acetic acid. The generalized gradient approximation HSEh1PBE/def2-TZVPP50 results established the structures' anionic charge (Q = -1|e|) and the doublet state (M = 2). The high cohesive energy indicates structural stability, and the quantum-mechanical descriptors show a high polarity and low chemical reactivity. Also, the quantum-mechanical descriptors present a low work function that shows the structures are suitable for applications in light-emitting diodes. Finally, the electronic behavior observed by the |HOMO-LUMO| gap energy changes depending on the atomic silver incorporated into the complex.
ABSTRACT
Heavy metals are among the toxic substances longest recognized by man. Today, due to the myriad sources of exposure, such as contaminated water, food, or air, they have become a major public health problem. This work presents the effects manifested in the infrared spectrum behavior caused by the presence of Cd2+, Cr6+, and Pb2+ at different concentrations in three different matrices: water, casein, and milk; observing that the spectral modifications in the regions of different vibrational modes of nucleophilic groups such as -OH, COO- and NH2 depending on the nature of the metal and its concentration. These findings were correlated in-silico using optimized models in Gabedit software and structural optimization was performed with MOPAC 2016 showing stable structures between the metals and Gln, Hys, Glu, and Phe of casein. By applying chemometrics (Principal Component Analysis), it was possible to observe a good correlation between the experimental data and to discriminate between the type of metal, the matrix that contains it, and the concentration could be represented through linear models that showed adjustments with a value of r2 ≥ 0.95.
