Atomistic Analysis of Sulphonamides as a Microbial Influenced Corrosion (MIC) Inhibitor
Bibliographic record
Abstract
Four sulfonamide-type microbial inhibitors were studied using density functional theory (DFT) to assess their effectiveness in controlling microbial corrosion. The experimental techniques (FTIR, SEM, EIS, EFM, and AFM) are beneficial for measuring properties such as chemical composition, bond formation, electrochemical behavior, and surface topography; however, DFT can be useful as a new method for understanding microbial corrosion. Sulfacetamide (SFC), sulfamerazine (SFM), sulfapyridine (SFP), and sulfathiazole (SFT) uniformly adsorb onto the iron surface and block the active site, reducing the corrosion rate. To study the effect on microbial activity, a 0.6 eV electric field was applied. The absolute increase in the interaction energy indicates that sulfonamides are effective microbial inhibitors. Electronic SFC, SFM, SFP, and SFT descriptors agree with the experimental inhibition efficiency. The shift of the density of state (DOS) toward a low energy level for sulfonamides indicates the stabilization of these molecules at the Fe (100) surface. The population analysis combined with atomic and molecular parameters further explains the anticorrosive mechanism of sulphonamides.
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How this classification was reachedexpand
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 | 0.001 |
| 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".