The petrochemical industry is confronted with the requirement for thermodynamic data on complex phase equilibrium problems for enhanced oil recovery (EOR), and COSMOtherm has proved to be a useful tool when solving these problems. As a first-principles based prediction method, BIOVIA COSMOtherm can be used either to directly calculate thermodynamic properties or as a foundation to build new models based on the physically meaningful COSMOtherm results or descriptors.
The BIOVIA COSMOtherm software provides a wide variation of solution methods for phase equilibrium problems between liquid, gaseous and solid phases. Complex tasks azeotropes can be modeled in a straightforward and simple manner. Typical tasks are multicomponent and multiphase extraction equilibria, interfacial tension, and vapor-liquid separations with entrainers that shift or break azeotropes.
With the solvent screening capabilities, the optimum solvent, the best anti-solvent, or the most selective solvent for extraction or downstream processes can be identified. Virtual pre-screening over a large database of solvents can reduce the required amount of measurements and even support the development of new improved solvents.
Compounds with unspecified molar weight such as polymers, or complex matrices such as activated carbon can be treated by BIOVIA COSMOtherm, although some additional effort is required to obtain quantitative predictions. For example, it is possible to treat adsorption to a complex matrix via empirical QSPR models that use descriptors obtained from BIOVIA COSMOtherm. Some properties of polymers such as solubility in the polymer can be predicted accordingly in a qualitative, or, with some additional effort, semi-quantitative manner.
COSMOtherm can be used to predict the interfacial tension not only between water and organic compounds, but also between mixtures and non-water two-phase systems. To achieve this, several methods has been implemented, where the simpler approaches are based on empirical relations to predicted water / organic phase separation, and the more advanced model utilizes the FlatSurf functionality of COSMOtherm.
BIOVIA COSMOtherm is the only method that predicts the thermodynamic properties of ionic liquids in the same way and with the same accuracy as any other class of compounds. Because cations and anions of ionic liquids are treated as independent species, large screening tasks can accomplished quite easily.
Process modeling & engineering (PME) simulations can be provided with predicted thermodynamic data in the form of activity coefficient model parameters such as NRTL, UNIQUAC, or Wilson’s equation. Automation of the creation of thermodynamic data is feasible with the Pipeline Pilot Solvation Chemistry Collection.