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1.
J Mol Model ; 29(1): 27, 2022 Dec 30.
Artículo en Inglés | MEDLINE | ID: mdl-36585505

RESUMEN

Since the human body is one of the highly aggressive environments, the materials utilized for an implant should have high resistance to degradation and corrosion. One of the commonly used biomaterials in medicine is copper (Cu). The Cu corrosion can result in the release of ions in the body with high toxicity, thereby causing inflammatory diseases. Based on the literature, as biomolecules, amino acids act as a corrosion inhibitor in aggressive solutions. The current work aims at scrutinizing the inhibition impact of L-arginine (L-Arg) and L-Valine (L-Val), which have been rarely investigated, upon the corrosion process of Cu. We undertook density functional theory computations to scrutinize the inhibitory impact of L-Arg and L-Val as well as their conformers upon Cu corrosion. Also, we scrutinized the computed parameters according to the back donation of electrons between Cu and the inhibitors, transported electron fraction, energy gap, softness, hardness, EHOMO, and ELUMO. According to the theoretical indices of L-Arg, it prefers adsorption. We examined the inhibitory efficiency of L-Arg against corrosion and found that it is a promising inhibitor.


Asunto(s)
Materiales Biocompatibles , Cobre , Humanos , Cobre/química , Corrosión , Materiales Biocompatibles/química , Aminoácidos , Adsorción
2.
Sci Rep ; 12(1): 12521, 2022 07 22.
Artículo en Inglés | MEDLINE | ID: mdl-35869261

RESUMEN

In this study, we aimed to increase the knowledge regarding the response mechanisms which were associated with the formation of CdS thin films. CdS thin film remains the most appealing alternative for many researchers, as it has been a capable buffer material for effect in film based polycrystalline solar cells (CdTe, CIGSe, CZTS). The Linker Assisted and Chemical Bath Deposition (LA-CBD) technique, which combines the Linker Assisted (LA) technique and the chemical bath deposition (CBD) method for forming high quality CdS thin film, was presented as an efficient and novel hybrid sensitization technique. CdS films were bound to soda lime with the help of electrostatic forces, which led to the formation of the intermediate complexes [Cd (NH3)4]2+ that helped in the collision of these complexes with a soda lime slide. Salvia dye and as a linker molecule 3-Mercaptopropionic acid (MPA) was used in the one step fabrication technique. Optical results showed that the bandgap varied in the range of (2.50 to 2.17) eV. Morphological properties showed a homogeneous distribution of the particles that aspherical in shape in the CdS + MPA + Salvia dye films. This technique significantly affected on the electrical characterizations of CdS films after the annealing process. The CdS + Ag + MPA + Salvia dye films showed the maximum carrier concentration and minimum resistivity, as 5.64 × 10 18 cm-3 and 0.83 Ω cm respectively.


Asunto(s)
Compuestos de Cadmio , Puntos Cuánticos , Salvia , Compuestos de Cadmio/química , Sulfuros/química , Telurio
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