COCO - CAPE-OPEN to CAPE-OPEN simulation environment

Equilibrium Calculations

Internal TEA equilibrium calculations

The only internal equilibrium calculation (or flash calculation) method supported is the VLE equilibrium method. The VLE equilibrium method only calculates vapor-liquid equilibria.

The logFugacityCoefficient property must be present and configured if the VLE equilibrium model is selected.

To calculate an equilibrium, the following CAPE-OPEN version 1.0 specifications are supported:

The reversed specifiers are also supported, e.g. PT, VFT, VFP, HP, HT, VFH, SP, ST, VFS, HFP, HFT, VFHF, SFP, SFT, VFSF, UP, UT and VFU.

Note: no additional flash types are currently supported for enthalpyNF and entropyNF. However, the internal VL equilibrium server will be able to calculate equilibria involving these properties when using version 1.1 thermo, when using internal calculation routines for properties enthalpyNF and entropyNF

For CAPE-OPEN version 1.1, all combinations of specifications equivalent to the above are supported. For the equilibrium type argument, only 'Unspecified' is currently supported.

Numeric details of the VLE equilibrium server

Primary calculations

Most of the equilibrium calculations are first attempted with the inside-out flash algorithms, based on:

If the primary calculation method fails, a backup calculation method will be attempted.

Backup calculation method

The backup method of calculation equilibria is based on a full Newton approach to solving all equilibrium equations simultaneously. On the Options page of the property package configuration, one can select either of the following initialization methods:

For the backup equilibrium calculation methods, during calculations with estimation of K-values, simplified models for enthalpies and entropies calculations are used for phases that use a cubic equation of state.

For enthalpy, the Ideal Enthalpy model is used. For entropy, the Ideal Entropy model is used. In both cases, a default model is applied for the liquid heat capacity and heat of vaporization.

Cubic equations of state and pseudo properties

When using cubic equations of state, and when evaluating properties of a phase outside of its region of existence, properties are returned that belong to the other phase. I.e. gas phase properties are returned for the liquid phase in regions where liquid does not exist and vice versa. This may lead to equilibrium calculation divergence or to invalid trivial solutions.

To prevent this from happening, cubic equations can return pseudo property values for these regions. These pseudos properties (enabled by default) can be turned on or off from the property package configuration window, on the Options page.

The pseudo property calculations for cubic equations of state are only applied during:

External equilibrium calculations

TEA supports loading a CAPE-OPEN version 1.1 stand-alone ICapeThermoEquilibriumRoutine, or a CAPE-OPEN version 1.1 property package (stand-alone or from a property package manager) as equilibrium calculation server. To do so, click Import on the Equilibrium page of the property package configuration window.

All phases exported by the equilibrium routine will be exported by TEA. Only one vapor phase is allowed. Internal TEA phase identifiers will be mapped to those as exported by the external routine on each call.

All TEA compounds must be known by the external routine. If the external routine does not export compounds, all compounds are assumed to be known. If it does export compounds, compounds will automatically be mapped between TEA internal names and those as exported by the external routine, at each call.

If the object selected as external equilibrium calculation routine exports properties as well, these property calculations can be selected by using calculation routine "Equilibrium server". This is subsequently the default routine for all properties supported by the external routine.

Phase identifiers

When using internal or external equilibrium calculations, the exported identifiers can be modified. Select a phase on the Equilibrium page, and click the Rename button. If the property package that you are modifying will ever be used using the CAPE-OPEN version 1.0 standard, it is advised to name the vapor phase "Vapor", the liquid phases "Liquid", "Liquid1", etc, and the solid phases "Solid", "Solid1", etc. The only phase identifiers officially supported by the CAPE-OPEN version 1.0 standard are "Vapor", "Liquid" and "Solid".