Solubility in polymers
By using σ-surfaces taken from the central units of oligomers, COSMOlogic software allows for the efficient prediction of solubilities in polymers, enabling you to:
- Focus on the most promising experiments
- Find better solutes/polymers for your application
- Rationally design new material combinations
Encapsulating the complexity of these calculations within easy-to-use graphical user interfaces, allows even non-experts to handle polymers within COSMOlogic's software.
- Understanding and prediction of the sorption behavior of molecules and gases in polymers
- Identification of polymers with low/high solubility for gases such as O2, N2, CO2 etc.
- Estimation of polymer-water partition coefficients
- Computation of Flory-Huggins interaction parameters for mesoscale simulations
Although COSMO-RS was developed as a theory for fluid phase properties, it can also be applied for many polymers, in particular for linear, non-swelling systems and small to medium-sized solutes. For quantitative predictions at least one experimental reference value for each polymer is required.