Molecular Dynamics and Density Functional Theory Study on Corrosion Inhibitory Action of Three Substituted Pyrazine Derivatives on Steel Surface
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Bibliographic record
Abstract
A theoretical study for three derivatives of pyrazine namely 2-methylpyrazine (MP), 2- aminopyrazine (AP) and 2-amino-5-bromopyrazine (ABP), which are recently used as corrosion inhibitors for steel in 1.0 M H2SO4 medium, was undertaken by Density Functional Theory (DFT) at the B3LYP level. Their properties are most relevant to their potential action as corrosion inhibitor and have been calculated by EHOMO, ELUMO, energy gap (Δ E), dipole-moment (µ), electronegativity (χ), global hardness (η) and fraction of electron transferred from the inhibitor molecule to the metallic atom (Δ N). To explain their inhibition performance, local reactivity of the molecule has been analyzed through Fukui function. Furthermore, the binding energies of the inhibitors with the Fe (0 0 1) surface are studied using Molecular Dynamics (MD) simulation method. The theoretical results are in well accordance with the recently reported experimental outcomes.
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Full frame distilled prediction
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) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
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