Chemical Engineering

COSMOtherm is your universal prediction tool

Being a unique blend of quantum theory, and chemical and engineering thermodynamics, 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
  • to save experimental laboratory time

Predicted properties

  • Activity coefficients
  • Phase diagrams: vapor-liquid equilibria and azeotropes
  • Phase separations: liquid-liquid and extraction equilibria
  • Free energy of solvation and reaction chemistry
  • Partition coefficients
  • Solubility and solid-liquid equilibria
  • Ionic Liquids
  • Extraction equilibria
  • Distillation entrainer screening
  • Activity coefficient model parameters for process simulations

Key features

Solvent screening

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.

White Paper: Examples and theory regarding solvent screening including a few experimental comparisons. (PDF)

Phase equilibria and distillation

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.

White Paper: COSMO-RS Applications - Phase Equilibria and Seperations (PDF)

Ionic liquids

COSMOtherm treats ionic liquids as mixtures of anions and cations, achieving the same prediction accuracy as for neutral solvents. This makes it a unique and extremely efficient screening tool for exploring this promising new solvent class.

COSMOtherm for ionic liquids

Activity coefficients

COSMOtherm is able to predict activity coefficients of complex and polyfunctional compounds with the same accuracy as chemically simple systems. This makes it a perfect complement to group contribution methods such as UNIFAC, which perform very well on chemically simple, well-defined systems, but are likely to fail if more complex chemistry is involved.

White Paper:  Comparison of predicted infinite dilution activity coefficients with UNIFAC and COSMO-RS. (PDF)

Reaction chemistry in solution

You can investigate reaction mechanisms by combining the high level quantum chemical methods of TURBOMOLE with the free energy of solvation prediction of COSMOtherm. Thus you are able to predict equilibrium constants and even kinetic constants in a semi-quantitative way. Selecting the optimal solvent for a reaction is also straightforward with this approach.

Process modeling & engineering (PME) simulations

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. Alternatively, the process modeler may actively feed his PME using COSMOtherm’s CAPE-OPEN standard interface.