Cluster/Polarized Continuum Models for Density Functional Theory Investigations of Benzimidazole Corrosion Inhibitors at Metal/Solution Interface
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Bibliographic record
Abstract
The molecular behavior of some benzimidazole (C7H6N2) derivatives as corrosion inhibitors of iron in hydrochloric acid (HCl) solution was investigated quantum electrochemically via the inhibitors’ chemical potential (μ), molecular softness (σ), and the extent of charge transfer from the inhibitor to the metal (ΔN). These quantities were obtained from density functional theory (DFT) calculations for three models, i.e., isolated inhibitors (in vacuo), inhibitors in solution, and, finally, inhibitors in electrical double layer (EDL). In these models, the effects of solvent, substrate, and electric field were considered using a polarized continuum model, iron Fe13(9,4) cluster, and a finite-normal-homogeneous electric field. The investigations show that at the metal/solution interphase, the desolvation of benzimidazole takes place more easily than in the bulk of solution. Moreover, as the molecule enters EDL, an abrupt increase in μ and σ is observed. The calculations of interaction energies show that among the various possible adsorption modes of the inhibitor molecule on the iron surface, the vertical adsorption via a nitrogen lone pair is predominant. Finally, a relatively good correlation is observed between inhibitor efficiency and individual quantities of μ, σ, and ΔN. Moreover, it is observed that these correlations are improved as the model changes from a simple-ideal form (isolated inhibitor) to a more sophisticated-realistic one (inhibitors at metal/solution interphase).
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Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it