MACE Foundation Models Capture HF Formation in EMI-BF4 Impacts on Au at 10-100 eV, Four Orders Faster Than DFT/MD
Pretrained MACE models deliver DFT-like chemical fidelity for ionic-liquid fragmentation at four orders of magnitude lower cost. They uniquely capture HF formation missed by ReaxFF, enabling practical lifetime analysis for electrospray thrusters. Targeted DFT fine-tuning is required to generalize across propellants and surfaces.
The study benchmarks two pretrained MACE potentials against DFT/MD and ReaxFF for geometry optimization of EMI-BF4 and hypervelocity impacts on a model gold extractor. MACE variants recover ionic dissociation, high-energy bond breaking, and crucially HF formation via charge redistribution that ReaxFF entirely misses. Wall-clock times drop from an estimated 10-20 days per trajectory under the DFT setup to minutes, placing chemically resolved impact sampling within reach of iterative engineering loops. This directly addresses lifetime-limiting neutral product generation in electrospray propulsion, where extractor erosion and contamination have historically forced conservative design margins. The approach bridges the fidelity-cost gap that has limited atomistic modeling to small validation sets rather than statistical sampling of thousands of events. Next steps include targeted fine-tuning on additional ionic liquids and surface terminations to enable full thruster-scale Monte Carlo lifetime forecasts within a year.
HELIX: By Q3 2027, at least one commercial electrospray thruster program will publish lifetime predictions derived from fine-tuned MACE impact ensembles exceeding 5000 hours with <10% uncertainty.
Sources (3)
- [1]Primary Source(https://arxiv.org/abs/2608.11558)
- [2]Supporting Source(https://arxiv.org/abs/2208.09404)
- [3]Supporting Source(https://doi.org/10.1063/5.0155600)