Sum Of Energies Research Articles

Impact toughness behaviour of A516 GR. 60 steel welded joints

Impact fracture behaviour of welded joints made of A516 Gr. 60 is analysed as a commonly used carbon structural steel for welded structures. Impact testing on Charpy instrumented pendulum is performed using specimens with a notch at positions: the base metal (BM), heat-affected-zone (HAZ), and weld metal (WM). The total impact energy is presented as a sum of energies for crack initiation and crack propagation to make the analysis more sophisticated and comprehensive. The effect of temperature up to -60 °C was also analysed to prove the A516 Gr. 60 steel usability at subzero conditions.

A new spectral-based index for graphs and its application to polyaromatic compounds

In this study, we introduce a novel index called the modified inverse sum indeg (MISI) energy as an extension of the traditional inverse sum indeg (ISI) energy and neighbor degree sum energy. We devised an algorithm that employs the simplified molecular input line entry system (SMILES) formula of compounds to compute the MISI energy of polycyclic aromatic hydrocarbon (PAH). Additionally, we established the bounds of the MISI energy for certain classes of graphs with fixed number of vertices. A strong correlation between the MISI energy and the total [Formula: see text]-electron energy of PAHs is observed through regression analysis. Remarkably, this correlation outperforms that achieved by the classical ISI energy. These findings highlight the enhanced effectiveness of the MISI energy as a descriptor for capturing significant molecular properties. Moreover, our study establishes a foundation for further theoretical extensions and practical applications in the field of chemical graph theory.

Phase Field Coupled Finite Deformation Plasticity Formulation of Ductile Fracture With Nonlinear Kinematic Hardening and Modified Energy Release Function

ABSTRACTA ductile damage theory is presented by coupling the covariant formulation of finite deformation plasticity with the phase field modeling of fracture, including kinematic hardening for the ductile response of the materials. A phase field coupled nonlinear kinematic hardening equation is proposed in the reference configuration having equivalent representation through the Lie derivative of the kinematic hardening tensor by push‐forward operation in the spatial configuration, thus ensuring the satisfaction of frame invariance. To capture the correct physical response of the material by the phase field evolution equation, the fracture driving function, that is, the difference between the sum of elastic and plastic energies and threshold energy, after the damage initiation is modified by an energy release controlling function, which is an empirical relation of equivalent plastic strain. In defining the energy release controlling function, well‐defined points with physical significance in the experimental load versus displacement curve are used. To simulate the response of the material in relatively large time steps, a modified staggered scheme is presented, evaluating the fracture driving and energy release controlling functions from the previous converged step and using the updated phase field variable in the weak form of the momentum balance equation. To quantify different material parameters from available experimental results in the literature, the developed phase field coupled elasto‐plastic model uses a neural network optimization procedure consisting of neural network training together with optimization in MATLAB and finite element model evaluation in Abaqus user element subroutine UEL. Model capabilities are demonstrated by simulating the crack propagation in complex 3D geometries such as the second and third Sandia Fracture Challenges.

Mechanical power is associated with cardiac output and pulmonary blood flow in an experimental acute respiratory distress syndrome in pigs.

Despite being essential in patients with acute respiratory distress syndrome (ARDS), mechanical ventilation (MV) may cause lung injury and hemodynamic instability. Mechanical power (MP) may describe the net injurious effects of MV, but whether it reflects the hemodynamic effects of MV is currently unclear. We hypothesized that MP is also associated with cardiac output (CO) and pulmonary blood flow (PBF). 24 anesthetized pigs with experimental acute lung injury were ventilated for 18h according to one of three strategies: 1) Open lung approach (OLA), 2) ARDS Network high-PEEP/FIO2 strategy (HighPEEP), or 3) low-PEEP/FIO2 strategy (LowPEEP). Total MP was assessed as the sum of energy dissipated to overcome airway resistance and energy temporarily stored in the elastic lung tissue per minute. The distribution of pulmonary perfusion was determined by positron emission tomography. Regional PBF and MP, assessed in three iso-gravitational regions of interest (ROI) with equal lung mass (ventral, middle, and dorsal ROI), were compared between groups. MP was higher in the LowPEEP than in the OLA group, while CO did not differ between groups. After 18h, regional PBF did not differ between groups. During LowPEEP, regional MP was higher in the ventral ROI compared to OLA and HighPEEP groups (2.5 ± 0.3 vs. 1.4 ± 0.4 and 1.6 ± 0.3J/min, respectively, P < 0.001 each), and higher in the middle ROI compared to the OLA group (2.5 ± 0.4 vs. 1.6 ± 0.5J/min, P = 0.04). MP in the dorsal ROI did not differ between groups (1.4 ± 0.9 vs. 1.4 ± 0.5 vs. 1.3 ± 0.8J/min, P = 0.916). Total MP was independently associated with CO [0.34 (0.09, 0.59), P = 0.020]. Regional MP was positively associated with PBF irrespective of the regions [0.52 (0.14, 0.76), P = 0.01; 0.49 (0.10, 0.74), P = 0.016; 0.64 (0.32, 0.83), P = 0.001 for ventral, middle, and dorsal ROI, respectively]. Subgroup analysis revealed a significant association of MP and CO only in the OLA group as well as a significant association between MP with regional PBF only in the HighPEEP group. In this model of acute lung injury in pigs ventilated with either open lung approach, high, or low PEEP tables recommended by the ARDS network, MP correlated positively with CO and regional PBF, whereby these clinically relevant lung-protective ventilation strategies influenced the associations.

Cooperativity and halonium transfer in the ternary NCI···CH3I···-CN halogen-bonded complex: An ab initio gas phase study.

The strength and nature of the two halogen bonds in the NCI···CH3I···-CN halogen-bonded ternary complex are studied in the gas phase via ab initio calculations. Different indicators of halogen bond strength were employed to examine the interactions including geometries, complexation energies, Natural Bond Order (NBO) Wiberg bond indices, and Atoms in Molecules (AIM)-based charge density topological properties. The results show that the halogen bond is strong and partly covalent in nature when CH3I donates the halogen bond, but weak and noncovalent in nature when CH3I accepts the halogen bond. Significant halogen bond cooperativity emerges in the ternary complex relative to the corresponding heterodimer complexes, NCI···CH3I and CH3I···-CN, respectively. For example, the CCSD(T) complexation energy of the ternary complex (-18.27kcal/mol) is about twice the sum of the complexation energies of the component dimers (-9.54kcal/mol). The halonium transfer reaction that converts the ternary complex into an equivalent one was also investigated. The electronic barrier for the halonium transfer was calculated to be 6.70kcal/mol at the CCSD(T) level. Although the MP2 level underestimates and the MP3 overestimates the barrier, their calculated MP2.5 average barrier (6.44kcal/mol) is close to that of the more robust CCSD(T) level. Insights on the halonium ion transfer reaction was obtained by examining the reaction energy and force profiles along the intrinsic reaction coordinate, IRC. The corresponding evolution of other properties such as bond lengths, Wiberg bond indices, and Mulliken charges provides specific insight on the extent of structural rearrangements and electronic redistribution throughout the entire IRC space. The MP2 method was used for geometry optimizations. Energy calculations were performed using the CCSD(T) method. The aug-cc-pVTZ basis set was employed for all atoms other than iodine for which the aug-cc-pVTZ-PP basis set was used instead.

Surface thermomigration of 2D voids

In a thermal gradient, surface nanostructures have been experimentally observed to move due to thermomigration. However, analytical models that describe the thermomigration force acting on surfaces are still controversial. In this work, we start from a thermodynamic approach based on the Massieu function, which is used to describe thermomigration of single adatoms, to develop an expression for the velocity of thermomigrating 2D holes. The model can be simplified in two limiting cases: (i) When the hole motion is limited by adspecies diffusion, the velocity is independent from the hole size (as in our experiments). (ii) If the hole motion is limited by the attachment or detachment of species to or from steps, then the velocity is proportional to the hole width. We have studied the thermomigration of 2D monatomic deep holes on Si(100) using low energy electron microscopy. From the velocity measurements taken at different temperatures, we find, using our model, that the sum of the migration energy and the adatom creation energy is 1.95 ± 0.16 eV. This value is consistent with those found by other authors, reinforcing the validity of our thermomigration model.

Solvent diffusion mechanism of gun propellant revealed through molecular dynamics simulation

Drying is an important operational unit in the preparation of nitrocellulose-based gun propellant, which affects the drying quality and drying rate of the product. The diffusion properties of solvents during the drying process determine the rate of internal solvent removal from the gun propellant, so the diffusion behaviors of ethanol and acetone in the gun propellant were investigated based on molecular dynamics simulations. Three models of single-, double- and triple-base gun propellant components were established, and the interactions between the solvent and the components of gun propellant were investigated by radial distribution function, hydrogen bonding and interaction energy calculations, and the free volumes, diffusion coefficients and the activation energies of the solvents were used to describe the solvent diffusion performances. The results showed that the interaction between ethanol and the components of the gun propellant was mainly hydrogen bonding, and the interaction between acetone and the components was mainly van der Waals forces. When the mass ratio of ethanol and acetone is 1:1, the interaction energy between ethanol and the components is greater due to the presence of strong hydrogen bonding, which resulted in a higher diffusion activation energy of ethanol. However, since the molecular volume of ethanol is higher than that of acetone, it makes the diffusion coefficient of ethanol larger. Compared with single-base gun propellant, after adding nitroglycerin and nitroguanidine, the free volume fraction decreases, the sum of the interaction energies between the solvent and the components in gun propellant increases, and the diffusion activation energy increases. Hence, this present work regarding the study of solvent diffusion mechanism of gun propellant can provide theoretically guiding suggestion to the actual drying process and manufacture of gun propellant.

Accelerating Fourth-Generation Machine Learning Potentials Using Quasi-Linear Scaling Particle Mesh Charge Equilibration.

Machine learning potentials (MLPs) have revolutionized the field of atomistic simulations by describing atomic interactions with the accuracy of electronic structure methods at a small fraction of the cost. Most current MLPs construct the energy of a system as a sum of atomic energies, which depend on information about the atomic environments provided in the form of predefined or learnable feature vectors. If, in addition, nonlocal phenomena like long-range charge transfer are important, fourth-generation MLPs need to be used, which include a charge equilibration (Qeq) step to take the global structure of the system into account. This Qeq can significantly increase the computational cost and thus can become a computational bottleneck for large systems. In this Article, we present a highly efficient formulation of Qeq that does not require the explicit computation of the Coulomb matrix elements, resulting in a quasi-linear scaling method. Moreover, our approach also allows for the efficient calculation of energy derivatives, which explicitly consider the global structure-dependence of the atomic charges as obtained from Qeq. Due to its generality, the method is not restricted to MLPs and can also be applied within a variety of other force fields.

Experimental study on rotational energy transfer in LiH (X1∑+ v) + Ar collisions

Abstract Using high-resolution transient laser spectroscopy, the rotational energy transfer between LiH (12, 8) and Ar through collisions was studied. LiH (12, 8) was generated via degenerate stimulated hyper-Raman scattering. The population of LiH (12, J″ ≠ 8) generated during collisions were obtained using transient laser-induced fluorescence. According to the rate equation, the rate coefficients for the transfer from (12, 8) to (12, J″) states are between 7.1 × 10−12 and 3.5 × 10−13 cm3 molecule−1 s−1 within 2 μs of the collision occurring. Above 2 μs, the rate coefficient is no longer constant. Meanwhile, no vibrational relaxation occurs before 10 μs. The rotational energy E rot is the sum of the rotational energies of rotational states (12, J″). Within the period of 0–10 μs, the value of E rot decreases from 541 cm−1 to 390 cm−1. The distribution of translational energy E trans at different delay time of LiH (12, 8) is obtained by measuring the Doppler broadened line widths. It increases from 707 cm−1 at 0 μs to 852 cm−1 at 10 μs. Therefore, when rotational relaxation occurs, the decrease in rotational energy is approximately equal to the increase in translational energy.

Optimization of cable-stayed force for asymmetric single tower cable-stayed bridge formation based on improved particle swarm algorithm

PurposeThis paper aims to optimize cable-stayed force in asymmetric one-tower cable-stayed bridge formation using an improved particle swarm algorithm. It compares results with the traditional unconstrained minimum bending energy method.Design/methodology/approachThis paper proposes an improved particle swarm algorithm to optimize cable-stayed force in bridge formation. It formulates a quadratic programming mathematical model considering the sum of bending energies of the main girder and bridge tower as the objective function. Constraints include displacements, stresses, cable-stayed force, and uniformity. The algorithm is applied to optimize the formation of an asymmetrical single-tower cable-stayed bridge, combining it with the finite element method.FindingsThe study’s findings reveal significant improvements over the minimum bending energy method. Results show that the structural displacement and internal force are within constraints, the maximum bending moment of the main girder decreases, resulting in smoother linear shape and more even internal force distribution. Additionally, the tower top offset decreases, and the bending moment change at the tower-beam junction is reduced. Moreover, diagonal cable force and cable force increase uniformly with cable length growth.Originality/valueThe improved particle swarm algorithm offers simplicity, effectiveness, and practicality in optimizing bridge-forming cable-staying force. It eliminates the need for arbitrary manual cable adjustments seen in traditional methods and effectively addresses the optimization challenge in asymmetric cable-stayed bridges.

Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations

Abstract This work presents a multiscale theoretical investigation into the potential of quinoxaline derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe(110), Cu(111), and Al(110)). Employing a combined approach combining density functional theory (DFT) and Monte Carlo simulations, we explore the relationship between molecular structure, electronic properties, and adsorption behavior. Density functional theory (DFT) and molecular dynamics simulations (MDS) were used to investigate the electronic characteristics of diverse compounds. The study included key parameters including highest occupied molecular orbital energy (E HOMO), lowest unoccupied molecular orbital energy (E LUMO), energy gap (E g) between E LUMO and E HOMO, dipole moment, global hardness, softness (σ), ionization energy (I), electron affinity (A), electronegativity (χ), back-donation energy E b−d, global electrophilicity (ω), electron transfer, global nucleophilicity (ε), and total energy (sum of electronic and zero-point energies). These properties, alongside adsorption energies (following the trend Q6 &gt; Q2 &gt; Q3 &gt; Q4 &gt; Q5 &gt; Q1), are used to identify promising inhibitor candidates and establish structure–property relationships governing their effectiveness. The results suggest that inhibitor efficiency increases with a decreasing energy gap between frontier orbitals. Notably, the protonated state of Q6 exhibits high reactivity, low stability, and strong adsorption, making it a potential candidate for further exploration. This comprehensive theoretical approach offers crucial insights for the conceptual development of new and powerful corrosion inhibitors.

Stimulated Emission of Virtual Photons: Energy Transfer by Light.

Energy-transfer processes can be viewed as being due to the emission of a virtual photon. It is demonstrated that the emission of virtual photons and thus of energy transfer is stimulated by the sheer presence of photons. We concentrate here on interatomic/intermolecular Coulombic decay (ICD) where an excited system relaxes by transferring its excess energy to a neighbor ionizing it. ICD is inactive if this excess energy is insufficiently large. However, in the presence of photons, the long-range interaction between the system and its neighbor can utilize the photon field making ICD active. The properties of this stimulated-ICD mechanism are discussed. The concept can be transferred to other scenarios. We discuss collective-ICD where two excited molecules concertedly transfer their excess energy. Also here, the presence of photons can make the process active if the sum of excess energies were insufficient to do so. Examples with typical molecules and atoms are presented to demonstrate that these stimulated processes can play a role.

Statistics of Energy in Isothermal Supersonic Turbulence

Supersonic isothermal turbulence is a common process in astrophysical systems. In this work, we explore the energy in such systems. We show that the conserved energy is the sum of the kinetic energy (K) and Helmholtz free energy (F). We develop analytic predictions for the probability distributions, P(F) and P(K), as well as their nontrivial joint distribution, P(F, K). We verify these predictions with a suite of driven turbulence simulations, finding excellent agreement. The turbulence simulations were performed at Mach numbers ranging from 1 to 8, and three modes of driving: purely solenoidal, purely compressive, and mixed. We find that P(F) is discontinuous at F = 0, with the discontinuity increasing with Mach number and compressive driving. P(K) resembles a lognormal with a negative skew. The joint distribution, P(F, K), shows a bimodal distribution, with gas either existing at high F and high K or at low F and low K.

Machine learning prediction model for gray-level co-occurrence matrix features of synchronous liver metastasis in colorectal cancer.

Synchronous liver metastasis (SLM) is a significant contributor to morbidity in colorectal cancer (CRC). There are no effective predictive device integration algorithms to predict adverse SLM events during the diagnosis of CRC. To explore the risk factors for SLM in CRC and construct a visual prediction model based on gray-level co-occurrence matrix (GLCM) features collected from magnetic resonance imaging (MRI). Our study retrospectively enrolled 392 patients with CRC from Yichang Central People's Hospital from January 2015 to May 2023. Patients were randomly divided into a training and validation group (3:7). The clinical parameters and GLCM features extracted from MRI were included as candidate variables. The prediction model was constructed using a generalized linear regression model, random forest model (RFM), and artificial neural network model. Receiver operating characteristic curves and decision curves were used to evaluate the prediction model. Among the 392 patients, 48 had SLM (12.24%). We obtained fourteen GLCM imaging data for variable screening of SLM prediction models. Inverse difference, mean sum, sum entropy, sum variance, sum of squares, energy, and difference variance were listed as candidate variables, and the prediction efficiency (area under the curve) of the subsequent RFM in the training set and internal validation set was 0.917 [95% confidence interval (95%CI): 0.866-0.968] and 0.09 (95%CI: 0.858-0.960), respectively. A predictive model combining GLCM image features with machine learning can predict SLM in CRC. This model can assist clinicians in making timely and personalized clinical decisions.

Optimal energy distribution in hydraulic hammer forging for minimizing total energy and forging load

Hammer forging is an important manufacturing technology in heavy industry to produce high stiffness product. Forging using mechanical press produces the product by controlling the distance between dies whereas the hydraulic hammer forging utilizes the energy given by the sum of hydraulic energy and potential energy of die, and the product is then produced through several blows. The energy at each blow is conventionally determined through the trial-and-error method. The process to produce the product is simple and the response of hammer foundations and anvil is mainly discussed in the literature, but the optimal energy distribution to successfully produce the product is rarely discussed. In this paper, the optimal energy distribution in hydraulic hammer forging is determined using numerical simulation coupled with design optimization technique. To determine the optimal energy distribution through the process, multi-objective design optimization for minimizing both the total energy and the maximum forging load is performed. High dimensional accuracy is generally required in the forged product, and the underfill is handled as the design constraint. The numerical simulation in hydraulic hammer forging is computationally so expensive that sequential approximate optimization that response surface is repeatedly constructed and optimized is adopted to identify the pareto-frontier between the total energy and the maximum forging load. It is clarified through the numerical result that the total energy is drastically reduced without the underfill in comparison with the conventional one. The experiment is also conducted to examine the proposed approach.

Evidence for double resonant Raman decay from a Ag surface

We have investigated the electron pair emission from a Ag(100) surface upon photon absorption which leads to the emission of a 4p photoelectron. The subsequent Auger decay proceeds in a single-step process as shown previously. Key finding was the emergence of a diagonal intensity feature in a two-dimensional kinetic energy distribution of the electron pair whose width reveals a characteristic time of 30 as for the dynamics of the core-hole decay process. We utilize this observation as a tool to identify an unexpected pathway of electron pair emission. Once the photon energy is at the threshold of a double 4p core hole creation we notice a sizeable broadening of the energy sharing distribution. We associate this process to the excitation of two 4p electrons between the Fermi and vacuum level followed by radiation less double electron excitation. This feature is characterized by an energy sum of the pair which disperses linearly with the photon energy. Therefore, we regard it as a double resonant Raman decay. Published by the American Physical Society 2024

The role of axial angular momentum in exact non-linear solutions of multipolar spherical and cylindrical vortices

The time-dependent acceleration of fluid particles in an arbitrary superposition of multipolar spherical and cylindrical vortices in presence of a background rotational rigid flow is the gradient of the difference between their kinetic energy and the product of their total axial angular momentum times the angular velocity of the background flow. If the potential energy is defined as the time-dependent field whose minus gradient equals the acceleration of the flow, then the total energy, defined as the sum of kinetic and potential energies, equals the total axial angular momentum times the angular velocity of the background flow. The total energy of a fluid particle has therefore a linear relationship with the azimuthal velocity field. The role of the axial angular momentum in these oscillating flows is explained also in the classical Lagrangian and Hamiltonian descriptions of motion. The linear relation between total energy and angular momentum makes possible that the free parameters of these flows may be obtained, in a way similar to that developed in the quantum mechanics description of motion, as the eigenvalues of linear operators acting on some components of the spherical modes. Beltrami flow solutions in prolate spheroidal geometry for axisymmetric flows are also discussed.

Aluminum oxide droplet collisions: Molecular dynamics study

In this work, the induced coalescence mechanism and dynamic contact behavior of alumina (Al2O3) droplets at different impact velocities were investigated for the first time from a microscopic point of view by molecular dynamics (MD) methods through the analysis of axial speed, shrinkage, neck radius ratio, contact force, temperature, kinetic energy, surface energy, and the amount of change in the internal energy of the droplets. The results show that the minimum speed at which collisional coalescence of Al2O3 droplets occurs is 30 m/s. When the speed is lower than 30 m/s, the droplets undergo bounce phenomena due to the Coulomb force. Under the high-speed impact, the inertia force of Al2O3 droplets acts less than the surface tension and viscous resistance. The droplets don’t get squashed in the whole collision process. For the different initial velocities, the magnitude of the contact force on a unilateral droplet during the collision process does not always increase with speed. When the collision speed is not higher than 400[Formula: see text]m/s, the contact force on the droplets eventually stabilizes at about 0.28[Formula: see text]Kcal/(mol⋅Å), whereas this value is about 0.36[Formula: see text]Kcal/(mol⋅Å) and about 0.5[Formula: see text]Kcal/(mol⋅Å) for the intervals from 500[Formula: see text]m/s to 700[Formula: see text]m/s and from 800[Formula: see text]m/s to 1000[Formula: see text]m/s, respectively. The increase of the droplet’s initial speed has a limited contribution to the temperature of the system after the collision, and the amount of loss of the total energy (the sum of kinetic energy, surface energy, and internal energy changes) becomes more pronounced, even up to about 20% when the speed reaches 900[Formula: see text]m/s. At the same time, we predicted the Al2O3 melting point and compared it with the standard melting point with an error of 2%, proving the accuracy of the model. This work can strengthen our understanding of the industrial processes with applications in high-energy nanomaterials, rocket propellants, rocket structure design and performance optimization.

Global band convergence design for high-performance thermoelectric power generation in Zintls.

Electronic band convergence can have a beneficial impact on thermoelectric performance, but finding the right band-converged compositions is still time-consuming. We propose a method for designing a series of compositions with simultaneous band convergence in the high-entropy YbxCa1-xMgyZn2-ySb2 material by zeroing the weighted sum of crystal-field splitting energies of the parent compounds. We found that so-designed compositions have both larger power factors and lower thermal conductivities and that one of these compositions exhibits a large thermoelectric figure of merit value in comparison with to other p-type Zintls. Our material shows high stability both thermally and temporally. We then assembled an all-Zintl single-stage module, nontoxic and free of tellurium, that demonstrates an exceptional heat-to-electricity conversion efficiency exceeding 10% at a temperature difference of 475 kelvin.

The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations

Corrosion poses a significant challenge for metals and alloys, carrying considerable economic and safety consequences. Various manufacturing processes, including surface preparation techniques, further exacerbate it. While corrosion inhibitors are employed to safeguard these materials from corrosion, they can also induce oxidative damage. This study aims to determine the corrosion inhibition efficiency of the specified materials. Density Functional Theory (DFT) and molecular dynamics simulations (MDS) were used to investigate the electronic characteristics of diverse compounds. The study included key parameters including highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (Eg) between ELUMO and EHOMO, dipole moment, global hardness, softness (σ), ionization energy (I), electron affinity (A), electronegativity (χ), back-donation energy Eb-d, global electrophilicity (ω), electron transfer, global nucleophilicity (ε), and total energy (sum of electronic and zero-point energies). The calculations were executed utilizing the DFT method, employing a 6-311G++(d,p) basis set at the B3LYP level. Our research aimed to rank materials based on their effectiveness in inhibiting corrosion by considering EHOMO, ELUMO, and Eg. The order of effectiveness was found to be as follows: S4 > S3 > S1 > Mad1 > Mad3 > Mad4 > P-azo > Bad4. Additionally, our Investigation delved into alterations in electron affinity (A) and ionization potential (I) within different solvent phases, highlighting their importance in determining the chemical reactivity and stability of the studied compounds. The reactive sites were selected using Fukui indices, and the molecular electrostatic potential (MESP) surface was characterized—a Monte Carlo simulation to further understand these chemicals' adsorption behavior on Fe (110) surfaces. Our findings revealed that these compounds exhibit corrosion inhibition potential due to their high EHOMO, A, σ, ΔN, ΔE-back-donation, and low Eg, ELUMO, I, and η. Moreover, our MESP surface analysis demonstrated their ability to donate electrons to the metal's d-orbitals and receive electrons through back-donation. The compounds investigated in this study exhibit the potential to be employed as corrosion inhibitors in various industrial sectors. As a result, through the use and determination of quantum computational chemistry parameters, the level of corrosion resistance was as follows S3 > S1 > Bad4 > Mad4 > Mad3 > S4 > Mad1 > P-azo.