Using the Reaction Engineering or
Chemistry interfaces, all species property parameters and property functions required by these interfaces can be automatically created by coupling to an existing
Thermodynamic System under
Thermodynamics.
Examples of species properties that can be automatically created are the molar mass, the heat capacity, the enthalpy, and the entropy of each species. Parameters and functions for these properties are created by the package. The Reaction Engineering and
Chemistry interfaces can also be used to define transport properties for the resulting mixture (all species in the interface). When coupled, the following mixture properties can be automatically created: heat capacity, density, thermal conductivity, and dynamic viscosity.
Note that using a thermodynamic system significantly increases the modeling capabilities in the Reaction Engineering and
Chemistry interfaces. All ideal and nonideal thermodynamic models, for gases and liquids, are directly available and also automatically updated by editing the settings for the used thermodynamic system. The
Chemistry interface can furthermore be used to make the mixture properties readily available in space-dependent models for modeling of mass transport, heat transfer, or fluid flow.
Select a thermodynamic system from the Property package list. Use the
Phase list to select the phase to be used in the
Reaction Engineering interface.
The Species Matching section is activated when the
Thermodynamics check box is selected in the
Mixture Properties section; see above. The species in the Reaction Engineering interface can be matched to a species in the thermodynamic system. This step ensures that the arguments in the thermodynamic system functions are correctly defined.
Use the lists in the From Thermodynamics column to match each species in the interface to a species in the coupled thermodynamic system.
When the interface is fully coupled to a thermodynamic system, property functions for the mixture transport properties are created automatically when the Calculate mixture properties check box is selected. The properties calculated by the thermodynamic system display
Thermodynamics in the corresponding list; see below.
Coupling a Chemistry interface to a
Thermodynamic System is initiated by selecting the
Thermodynamics check box, in the same way as for the Reaction Engineering interface above.
The Chemistry interface is coupled to a thermodynamic system by selecting
Thermodynamics in the
Mixture Properties section, analogous to the Reaction Engineering interface above. You can match the species in the Chemistry interface with those in the corresponding thermodynamic system in the
Species matching section’s table. Use the lists in the column with the title
From Thermodynamics to match each species in the Chemistry interface to a species in the corresponding thermodynamic system. This ensures that the composition function arguments in the thermodynamic system are correctly defined.
When Calculate mixture properties is selected, property functions for the mixture properties are created automatically by the thermodynamic system when species matching is complete. For each property defined by the coupled package,
Thermodynamics is selected by default in the corresponding property’s drop-down list.
When all species in a physics interface are matched to corresponding species in a thermodynamic system, the mixture properties are calculated based on the composition of the mixture. For example, consider Zmix(T, P, n1,..., nm), which denotes a generic extensive mixture property for a mixture of
m number of species. The property function’s arguments are temperature
T, pressure
P, and the number of moles,
n, for each species.