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
yaml
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