Features & Capabilities

SCITHERM plugin incorporates state-of-the-art models, like SAFT, PC-SAFT, and ePC-SAFT for the prediction of physical properties (thermodynamic, phase equilibria, solubility) of single components and multicomponent mixtures. It contains core chemical engineering functionality applicable to all technological areas.

Summary

Most physical property models available contain a number of adjustable parameters that provide limited predictive capabilities for complex chemical systems.

SCITHERM answers the need for predictive physical property models by implementing state-of-the-art models based on statistical mechanics (perturbation theories) such as the SAFT models.

SCITHERM provides results for core chemical engineering calculations, i.e. physical properties, and phase equilibria for complex fluids and mixtures including polymers, co-polymers, and electrolytes.

Using SCITHERM, one can perform VLE, LLE, and SLE phase equilibria calculations for pure fluids and mixtures. For VLE and LLE phase equilibria the user can choose between Bubble pressure or TP-Flash calculations.

Finally, SCITHERM supports the calculation of an extensive list of physical properties for pure fluids and mixtures such as volumetric properties, energies (internal energy, Gibbs energy, Helmholtz energy), enthalpy, entropy, isothermal compressibility, thermal expansion coefficient, Joule-Thompson coefficient, speed of sound, adiabatic bulk modulus, fugacity coefficient, and partial molar volume.

References

1. H. Huang, M. Radosz, 1990. Ind. Eng. Chem. Res., 29, pp. 2284-2294.
2. Gross, G. Sadowski, 2001. Ind. Eng. Chem. Res., 40, pp. 1244-1260.
3. Held, L. F. Cameretti, G. Sadowski, 2008. Fluid Phase Equilib., 270, pp. 87-96.
4. Spyriouni, X. Krokidis, I. G. Economou, 2011. Fluid Phase Equilib., 302, pp. 331-337.