Do you need to predict phase equilibrium (VLE, SLE, LLE) of organic mixtures for which no data or interaction parameters are available for the most-used models?

Our new addition to the property package suite of tools can give you reliable predictions

• No need for AI, ML, GNN, or regressed parameters; it is based only well-known and established thermodynamic principles and theory (COSMO-sac method);
• No need for AI, ML, GNN, or regressed parameters; it is based only well-known and established thermodynamic principles and theory (COSMO-sac method);

Input information: Pure component properties (normal boiling point; normal melting point; standard heat of fusion; Sigma profile, and pure compound vapor pressures as a function of temperature) retrieved from our special database of 5000 chemicals that is continuously being extended in terms of chemicals.

Output information: Pure component vapor pressures as a function of temperature; activity coefficients as a function of temperature and compositions; VLE phase diagrams (xy, T-xy, P-xy); SLE (saturation curves).

Future extensions: LLE (binary T-x and ternary phase composition diagrams); regression of Ge-model parameters from the generated phase equilibrium data; transfer of the regressed model parameters to external software systems.

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Feel free to contact us for more information.
PSE for SPEED Company