JCOSMO Documentation
Welcome to JCOSMO documentation! JCOSMO is a computational tool developed by LVPP-UFRGS for modern quasi-chemical models (e.g. COSMO-SAC).
Modern quasi-chemical models are invaluable tools for a wide range of applications in chemistry, materials science, and drug discovery, enabling researchers to make informed decisions and explore novel chemical spaces.
Example of applications:
- Solubilities
- Partition coefficients (e.g. octanol/water)
- Vapor-liquid equilibria
- Liquid-liquid equilibria
- Solid-liquid equilibria
- Screening
- Solvent selection
- Pharmaceuticals
- Extraction processes
- Ionic Liquids
- Deep eutectic solvents
- Electrolyte systems
- Biochemical separations
- Polymer-solvent interactions and equilibria
- Gas absorption
- Lubricant formulation
- etc.
This documentation guides users through installation, usage, theoretical foundations, and advanced features of JCOSMO.
Getting Started
Theory & Models
- Theory Basics
- COSMO-SAC variants
- F-SAC
- UNIFAC variants
- Cubic equations of State and mixing rules
- COSMO-SAC-Phi
Use Cases
- Binary mixture charts
- Profiles, surfaces and pie charts
- General mixture calculations
- Vapor-Liquid Equilibrium - VLE
- Liquid-Liquid Equilibrium - LLE
- Solid-Liquid Equilibrium - SLE
Advanced Use Cases
Contributing
We welcome contributions to improve the JCOSMO documentation! If you find errors, have suggestions, or want to contribute new content, please follow the steps detailed at the JCOSMO Documentation project.
Feel free to also open an issue if you encounter problems or have questions.