Polymers

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.

Key features

  • 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.