| name | thermodynamic-model-selector |
| description | Automated thermodynamic property method selection based on component characteristics and operating conditions |
| allowed-tools | ["Read","Write","Glob","Grep","Edit","Bash"] |
| metadata | {"specialization":"chemical-engineering","domain":"science","category":"Process Simulation","skill-id":"CE-SK-003"} |
| graph | {"domains":["domain:chemical-engineering"],"skillAreas":["skill-area:physics-simulation","skill-area:mathematical-reasoning","skill-area:statistical-analysis"],"workflows":["workflow:experiment-design"],"roles":["role:research-engineer","role:computational-scientist"]} |
Thermodynamic Model Selector Skill
Purpose
The Thermodynamic Model Selector Skill guides selection of appropriate thermodynamic property methods based on component characteristics, operating conditions, and accuracy requirements.
Capabilities
- Component analysis (polarity, association, electrolytes)
- Operating condition assessment
- Property method recommendation
- Binary interaction parameter fitting
- VLE/LLE data regression
- Model validation against experimental data
- Uncertainty quantification
Usage Guidelines
When to Use
- Selecting property methods for simulation
- Fitting interaction parameters
- Validating thermodynamic models
- Assessing model uncertainty
Prerequisites
- Component list defined
- Operating ranges specified
- Experimental data available
- Accuracy requirements known
Best Practices
- Consider all phase equilibria
- Validate with experimental data
- Document model selection rationale
- Assess sensitivity to parameters
Process Integration
This skill integrates with:
- Process Simulation Model Development
- Distillation Column Design
- Crystallization Process Design
Configuration
thermodynamic-model-selector:
model-categories:
- equation-of-state
- activity-coefficient
- specialized
data-sources:
- DECHEMA
- NIST
- DIPPR
Output Artifacts
- Model selection reports
- Parameter fitting results
- Validation comparisons
- Uncertainty assessments
