Insights into the uses of two azine decorated d10-MOFs for corrosion inhibition application on mild steel surface in saline medium: Experimental as well as theoretical investigation

Principles and theories of green chemistry for corrosion science and engineering: design and application

“…In the current scenario, molecular-level simulation techniques such as molecular dynamics (MD) simulation and MC simulation are gaining high-level traction in the scientific community because of their meaningful molecular-level insight through a comparatively less time-consuming, less laborious, costeffective and greener approach. The MD simulation study provides details on the interaction energy (E int ), binding energy (E bind ), and molecular orientation on the metal surface, as calculated as follows (eqn ( 6) and ( 7)): [595][596][597]…”

“…In the current scenario, molecular-level simulation techniques such as molecular dynamics (MD) simulation and MC simulation are gaining high-level traction in the scientific community because of their meaningful molecular-level insight through a comparatively less time-consuming, less laborious, cost-effective and greener approach. The MD simulation study provides details on the interaction energy ( E int ), binding energy ( E bind ), and molecular orientation on the metal surface, as calculated as follows (eqn (6) and (7)): 595–597 E int = E T − ( E m+sol + E Inh ) E bind = − E int where E T is the total energy of the simulation system; E m+sol and E Inh denote the energy of the metal together with the corrosive solution and the energy of the inhibitor molecule, respectively. The more negative the value of E bind , the more significant the interaction of the inhibitor molecule with the investigated surface.…”

3,4-Dimethoxy phenyl thiosemicarbazone as an effective corrosion inhibitor of copper under acidic solution: comprehensive experimental, characterization and theoretical investigations

“…Comprehending the behavior of the system requires such interactions. 58,59 These NCI investigations used the computational program Multiwfn 53 to investigate and identify probable weak interactions within the system. The ndings were represented visually using RDG plots and QTAIM maps generated using the VMD interface.…”

Unveiling the future of steel corrosion inhibition: a revolutionary sustainable odyssey with a special emphasis on N+-containing ionic liquids through cutting-edge innovations

“…106,135 Computational studies based on DFT are commonly employed to illustrate the donor-acceptor nature of the two interacting species. [136][137][138][139] Various important electronic parameters, such as the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbitals (LUMO), and associated energies (E HOMO and E LUMO ), their energy difference (DE), electronegativity, electron affinity, and the fraction of electrons transferred between the inhibitor and metal, are determined from DFT calculations. The electronic distribution in the frontier molecular orbitals (FMOs i.e., HOMO and LUMO) is admirably an important aspect in understanding the electron-donating or accepting sites.…”