Molecular dynamics simulation and quantum chemical calculations for the adsorption of some Azo-azomethine derivatives on mild steel

A theoretical approach to understand the inhibition mechanism of steel corrosion with two aminobenzonitrile inhibitors

“…It can be presumed, electron transfer in fraction from the inhibitor to the metal surface is calculated by the following equation: 56 From the literature, it can be seen that fraction of electron transferred is calculated by taking a theoretical value for the absolute electronegativity of iron is χ Fe = 7eV 56,57,58 and global hardness of η Fe = 0, since I = A for metallic bulk atoms. 59 Actually, the usage of χ Fe value of 7eV is not conceptually correct as it is only associated with the free electron gas Fermi energy of iron where electronelectron interaction is not taken into the consideration. 41,60,61,62 For this reason, now-a-days researchers have used work function (ϕ) of a metal surface, which is more appropriate measure of its electronegativity.…”

“…63 But it is also important to consider the situation from where the inhibitor molecules is going to receive certain amount of charges at some centres and reverting back for donating considerable amount of charges through consecutive centres. 59 This can be easily achieved by evaluating of Fukui indices for each an individual atom. It provides local reactivity as well as nucleophilic and electrophilic nature of the molecule.…”

Study of Adsorption Behavior and Inhibition Mechanism of Mild Steel in Hydrochloric Acid by a Novel Thiadiazole Derivative

“…It is noteworthy that the energy gap is quite low and even lower than most of the efficient inhibitors published before, which means that HMTH exhibits higher inhibition efficiency. [44][45][46][47][48][49] From Fig. 7, the HMTH molecule is composed of two parts which are almost mutually perpendicular.…”

Computational Chemistry and Electrochemical Studies of Adsorption Behavior of Organic Additives during Gold Deposition in Cyanide-free Electrolytes

“…In the past decades, quantum chemical calculations and molecular dynamic (MD) simulations have emerged as an effective technique for the calculation [15][16][17][18][19] and simulation [20][21][22][23] of small chemical systems to understand and predict their properties at the molecular level. Especially, both theoretical methods have been widely used to investigate the molecular configurations, electronic structures, reactivity of additives [24][25][26] and inhibitors [27][28][29] as well as the adsorption property of various organic molecules on metal surfaces [30][31][32][33][34].…”

“…The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbitals (LUMO) eigenvalues and the HOMO-LUMO gap (DE) are the most commonly used parameters to interpret the interaction mechanisms occurring between organic additives and metal surfaces at the molecular level [35][36][37]. MD simulations are also widely employed to study the adsorption interactions between organics and metal surfaces [18,[38][39][40], and can provide insight into the understanding of additives with superior properties and interaction energies to explain the influence of additives during the process of metal electrodeposition [41]. Particularly, high binding energy values mean that organic additive molecules will give high inhibition on the metal electrodeposition.…”