Computational study of proton transport through iron sulfide minerals relevant to prebiotic chemistry and protocell membrane design.
Status: Early stage — computational scripts and preliminary results.
neb/— CI-NEB barrier calculations (MACE-MP-0) for pentlandite, mackinawite, pyritemd/— Molecular dynamics validation (300K)energy_balance/— Electrochemical energy balance for pH-gradient driven systems
| Mineral | Mechanism | E_a (eV) | Notes |
|---|---|---|---|
| Pentlandite (2×2×2) | Vacancy hop | 1.43 | Excellent proton barrier |
| Mackinawite (intra-layer) | Grotthuss | 0.44 | Fast in-plane conductor |
| Mackinawite (inter-layer) | Inter-layer | 4.19 | Complete blockage |
| Pyrite (2×2×2) | Vacancy hop | 0.79 | Moderate barrier |
NEB calculations use MACE-MP-0 machine learning interatomic potential with ASE. See individual scripts for parameters.
pip install -r requirements.txt
Code: MIT. Data: CC-BY-4.0.
This research was conducted through human–AI collaboration using Claude (Anthropic). Claude Code assisted with script development, literature analysis, and data interpretation. All computational results were independently verified. See exopoiesis.space for project details.