Substrate Fe(110) | Medium 0.5 M H2SO4 | DFT level B3LYP/6-31G(d) (ddCOSMO:water) | Generated 2026-07-18 19:37
The molecules modelled here are screened in silico as representative candidates, not a verified analysis of any real sample. Confirm the actual composition experimentally (e.g. by LC-MS/GC-MS) before drawing firm conclusions.
1. Overview
corrosim pipeline
2. Summary & ranking
Of the 1 molecules screened, phytic acid ranks highest on the composite electronic score (+0.00), which averages three independent axes — a small HOMO–LUMO gap (8.02 eV), the Lukovits ΔN and the molecular dipole — the strongest all-round electron-donating profile of the set. It adsorbs flat on Fe in the physisorption regime (E_ads ≈ -11 kJ/mol). This is a computational screening prediction requiring electrochemical confirmation (see the Method section and caveats).
Phytic acid
Gap (eV)
8.023 ✓
ΔN
0.091
Dipole (D)
7.257
E_ads (kJ/mol)
-11.49 ✓
Fe–O (Å)
3.25
Score
0.0 ✓
Scored on three independent axes of the canonical basis (force-field geometry, neutral; z-scored; higher = stronger): the HOMO–LUMO gap, the Lukovits ΔN (electron donation to the metal) and the dipole (a weak tie-breaker — its direction vs efficiency is disputed). The geometry / protonation panels below are a sensitivity check, not separate rankings. E_ads and the Fe–O distance validate the lead, they do not enter the score. Full method: docs/pipeline.md.
3. DFT electronic descriptors
Modelled moleculesFrontier-orbital energies vs the metal work function
DFT level: B3LYP/6-31G(d) (ddCOSMO:water). Global descriptors come from the frontier-orbital energies via Koopmans' theorem; ΔN uses the metal work function with η(metal) = 0. The Monte-Carlo and Brownian-MD stages use a classical van-der-Waals adsorption model — a physics-based screening surrogate, not a substitute for periodic DFT or for electrochemical validation. The composite ranking is a heuristic that orders candidates; it does not prove inhibition. Full methodology: docs/pipeline.md; validation record: docs/validation.md.
