This competency involves accurate prediction of thermodynamic parameters for multicomponent systems using quantum chemical calculation-based methods such as COSMO-RS. These predictions include various properties such as solubility, partition coefficient, pKa values, activity coefficients, solvation energies, Henry constants, excess energies, boiling points, and flash points. These predictions are crucial for various applications including the design of distillation processes, fluid-fluid extraction, and solubility determination.
COMPETENCIES:
- Accurate prediction of thermodynamic parameters for multicomponent systems.
- Prediction of properties such as solubility, partition coefficient (logP, logKOW), pKa values, activity coefficients, solvation energies, Henry constants, excess energies, boiling points, and flash points.
- Application to systems having no parameters or poorly represented in empirical models such as UNIFAC.
SERVICES:
- Prediction of two- and three-component phase diagrams (VLE/LLE) for distillation design.
- Prediction of vapour-liquid decompositions and solubility gap.
- Determination of optimal conditions for fluid-fluid extraction and solubility.
TOOLS:
- Gaussian software package
- AMS software package
- Dalton software package
- ORCA software
