- Chemical reactions and chemical kinetics
- Activity coefficients for process simulations
- Phase diagrams: vapor-liquid equilibria and azeotropes
- Phase separations: liquid-liquid and extraction equilibria
- Solubility and solid-liquid equilibria
- Partition coefficients
- Extraction equilibria
- Distillation entrainer screening
- Ionic Liquids
- Surfactants and micellar solutions
Being a unique blend of quantum theory, and chemical and engineering thermodynamics, BIOVIA COSMOtherm is probably the thermodynamic property prediction tool with the broadest range of possible applications and the maximum predictivity. The method is extremely robust and it is universally applicable throughout the functional space of organic chemistry and beyond, keeping roughly the same accuracy. It has proved to be particularly useful for complex multifunctional molecules. Moreover, it will work for rare functional groups without loss of accuracy, because it is not based on group definitions or specific interactions. Chemical engineers use it for the quantitative prediction of equilibrium properties of liquid mixtures, where no experimental data is available for the compounds of interest, and to save experimental laboratory time.
With the solvent screening capabilities you can identify the optimum solvent, the best anti-solvent, or the most selective solvent for extraction- or downstream-processes. Virtual pre-screening of a large database of solvents can reduce the required amount of measurements and allows for the discovery of unexpected candidate compounds.
The COSMOtherm software provides a wide variety of methods for solving phase equilibrium problems between liquid, gaseous and solid phases. Complex tasks, such as extraction equilibria or vapor-liquid separations with entrainers that shift or break azeotropes, can be modeled in a straightforward and simple manner.
Because ionic liquids have many fascinating properties, they are used in a vast number of diverse applications. The ever-growing set of cations and anions for ionic liquids increases the challenge of finding the best combination for a given application.
Since ionic liquids are treated as mixtures of anions and cations, with BIOVIA COSMOtherm you can screen the solubility of a solute in thousands of potential ionic liquids overnight.
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.
