DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media

Abstract

Five novel pyrazolylnucleosides have been evaluated theoretically for their corrosion inhibition efficiency on the Cu(111) surface in acidic media. DFT calculations were carried out to exhibit the intrinsic properties such as lowest unoccupied (ELUMO) and highest occupied (EHOMO) molecular orbital energies, as well as energy gap (∆E), chemical hardness (η), chemical softness (σ), electronegativity (χ), electrophilicity (ω) and nucleophilicity (ε). The theoretical FT-IR spectra were recorded to indicate the presence of the specific bonds in the studied molecules. The surface interactions between the inhibitor molecules and the metal surface were investigated using molecular dynamics simulations and Monte Carlo (MC) simulations. As a result, we have found that the inhibitor pyrazolylnucleosides 5a–e have strong interactions with Cu(111) surface, and therefore have excellent predictive inhibition power against copper corrosion.

An Experimental and Theoretical Investigation of the Efficacy of Pantoprazole as a Corrosion Inhibitor for Mild Steel in an Acidic Medium

“…When the electron affinity and ionization potential of the material were computed, a comparable capacity was obtained. Additionally, the proclivity of the forms of Pantoprazole for adsorption on metal surfaces were enhanced by an appropriate softness value and a relatively low hardness ratio [9,11,46,47].…”

“…When it comes to Pantoprazole, the HOMO and LUMO were significant due to their ability to interact with the Fe (1 1 0) surface via electron donation and acceptation, respectively[2,7,21,[24][25][26][27][29][30][31]36,[43][44][45].When the electron affinity and ionization potential of the material were computed, a comparable capacity was obtained. Additionally, the proclivity of the forms of Pantoprazole for adsorption on metal surfaces were enhanced by an appropriate softness value and a relatively low hardness ratio[9,11,46,47].…”

Anti-Corrosion potential of the Ortho and Para-Substituted Schiff Bases of 2- Methoxybenzaldehyde on Fe (110) surface in acid medium: Synthesis, DFT and Molecular Dynamics Studies

“…Molecular dynamics simulation has been reported to be a recognized method introduced to corrosion studies 34 . This approach gives insight into the inhibitors' interactions, orientation, and binding energies involving the inhibitors and metal surface 26,35 . In this work MD simulations were adopted to complement the experimental results obtained and to study the mechanism of interactions between the inhibitors and the Fe (1 1 0) surface as well as in the presence of 200 water, H3O + and Cl -.…”

“…and the vacant orbitals of the positively charged Fe (1 1 0) surface 35 . The MD simulation revealed that notwithstanding the presence of the corrosive elements such as H3O + , Cland the water molecules, a strong interaction exist between the surface of the metal and the heteroatoms (O, N, and the phenyl ring) of L1 and L2.…”

Análisis de las propiedades vibracionales del crotonaldehído: DFT vs MD

“…Incluso existe el método de Car-Parrinello, que se puede considerar como un híbrido entre MD y DFT (Car y Parrinello, 1985). Asimismo, existen algunos artículos (Qin et al, 2010;Oukhrib et al, 2021) en los que se aplican ambos niveles de teoría a un mismo sistema para estudiar parámetros distintos que no se pueden (o sería extraordinariamente complejo) estudiar con una sola teoría, es decir, a esa escala son complementarias.…”