(181b) Computational Tools for Physical Property Estimation and Solvent Selection
AIChE Spring Meeting and Global Congress on Process Safety
2020
2020 Virtual Spring Meeting and 16th GCPS
Process Development Division
Advances in Process Design and Development III
Thursday, August 20, 2020 - 3:20pm to 3:40pm
We will present the details of a computational, physical property-based solvent selection methodology that we have used in numerous process development projects. We will use the example of selecting a solvent for a liquid extraction process to explain the methodologyâs steps. Specifically, we will discuss:
- Identification of physical property constraints, e.g., the high solubility of the key component, immiscibility with the feed solvent, proper volatility for regeneration by distillation, etc.
- Identification of required or disallowed substructures, e.g., restricting chemically or thermally unstable substructures, requiring reactive substructures, restricting environmentally undesired substructures, etc.
- Estimation of required physical properties, e.g., liquid-liquid equilibrium for extraction, vapor pressures for distillation, surface tensions and densities for settling, etc.
- Screening and ranking of candidate solvents, e.g., selecting a database of candidate solvents, identifying general trends in recommendations, iterating on the entire selection process, etc.
We will demonstrate how this selection methodology has been implemented in a software tool and show how such software tools are essential for conducting a rapid and thorough selection process.