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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]

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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