Chemical Pathway Core
PES Mapping
Automated discovery of stable intermediates and transition states across high-performance GPU nodes via stochastic surface walking.
Rate Constancy
Resolving reaction barriers with high precision using massively parallel frequency analysis to define industrial temp-dependencies.
Network Sensitivity
Executing millions of stochastic events in KMC simulations to bridge atomic kinetics with macro-scale process yields.
Reaction Scale-Up Logic
| Phase | HPC Action | Outcome |
|---|---|---|
| Path Discovery | Exploration of potential energy surfaces on massive GPU-Farms. | Transition State Library |
| Barriers | High-frequency vibrational analysis for Arrhenius parameters. | Validated Kinetics |
| Optimization | Sensitivity runs to identify bottlenecks via distributed computing. | Selective Yield Gain |