Problem
The thermal simulation study required running the same energy balance equations across 5 reactor configurations × multiple parameter variations. Hardcoding each scenario separately leads to duplicated equation logic, manual parameter management, and difficulty adding new scenarios.
Solution
Three-layer separation:
| Stage | Description |
|---|---|
| Model definition | Energy balance ODEs for reactor + heat recovery structures |
| Scenario configuration | Parameter sets for each system configuration (baseline, wrap coil, internal coil, embedded purification, hybrid) |
| Simulation execution | ODE integration across all scenarios using scipy.integrate.solve_ivp |
| Post-processing | Temperature profile comparison, heat recovery quantification, scenario ranking |
Before / After
Before: Individual scripts per scenario, copy-pasted ODE logic, manual result collection.
After: Single model definition reused across all scenarios. New scenario = add one parameter dictionary. Results automatically collected and compared.
Impact
- 5 scenarios compared systematically with identical model equations
- Parameter sensitivity analysis enabled without code modification
- Fully reproducible — any scenario can be re-run with exact parameters logged
Repository
→ Part of the broader Aspen Automation framework.