Thermodynamic System

A thermodynamic system is used to describe properties of pure species and mixtures of chemical compounds for liquids, gases, liquid-vapor equilibria, and liquid-liquid equilibria. It specifies the available species and the phases (states of aggregation) that may present in the modeled system. It also defines and evaluates the functions for thermodynamic and transport properties of the chemical system, that is, the species and mixture properties for liquids, gases and phase equilibria.

To create a , start the in one of the following ways:

The contains the following steps:

Use the step in the wizard to define the phases in the modeled system. You can select , , , , or . The names of the phases in the table can be changed by editing the elements in the column. Click the button (

) to proceed to the next step in the wizard.

Use the filter to search among the available species in the database or the User-Defined Species. Species can be searched for by typing the name, CAS number, or the chemical formula. Select one or more species in the list and click the button (

) to add species to the table. Click the button (

) to proceed to the next step in the wizard.

The Thermodynamic model controls the relations between the intensive thermodynamic properties of the system such as pressure, specific volume, and temperature. It also controls how extensive properties like enthalpy, entropy, or the heat capacity of the system are computed. Furthermore, the Thermodynamic model specifies the default models used to compute transport properties.

The following Thermodynamic Models are available for all phases:

When the package includes one or more liquid phases, the following additional models are also available (in the list):

These models correspond to activity models.

To calculate properties of water and steam, use the Water (IAPWS) model. This is available for systems that includes a single water species.

For recommendations regarding the appropriate thermodynamic model, based on the available phases and the system pressure level, see the section Selecting the Right Thermodynamic Model.

Use the check box in order to manually control the models used for thermodynamic properties, transport properties, and surface tension. When this check box is selected, all available property models are shown in the property model table. The available property models are dependent on the phases available in the thermodynamic system.

When only a gas phase is present, models are available for following properties:

For a single-phase liquid, or for a two-phase liquid-liquid system, there are models for following properties:

For systems with both vapor and liquid phases, all of the above properties are available.

Click the button (

) to exit the and add the corresponding system under the node. Note that the default node label reflects the available phase in the system. For example, when creating a vapor-liquid system, a node labeled is added.

Selecting a node shows its window with a description of the package content and the available properties. Below follows a description of the thermodynamic system settings.

Contains information about the thermodynamic system such as the version it was created in and the manager used to create it. For a built-in thermodynamic system, the manager corresponds to COMSOL.

Lists the species included in the thermodynamic system. You can change the list of species by adding or removing species in a thermodynamic system. For information on how to change the list of species, see Add or Remove Species.

Lists the phases included in the thermodynamic system. You can add or remove phases, such as gas, liquid or liquid-vapor, by right-clicking the node and selecting Define System.

Lists the parameters and function that describe thermodynamics and transport properties for pure species. Such functions may describe density, heat capacity, thermal conductivity, or other thermodynamic and transport properties. For more reading, see Species Property.

Lists the available mixture property functions. Here you can see the mixture models that are available. Note that you have to have a mixture model defined in order to use these functions. You can define a mixture property by right-clicking the node and selecting Mixture Property.

When a liquid is present, use the list to select the thermodynamic model for this phase.

When a gas is present, use the list to select the thermodynamic model for this phase. If a liquid phase is also available and the corresponds to an equation of state, then the is set to the same model.

Displays the settings for the available individual property models. The property models can be changed by selecting different values from the combo box in the Model column. For example, for you can select or from the corresponding combo box. You can also select the property model in the last step of the thermodynamic system wizard by selecting the check box, see Selecting a Thermodynamic Model.

This section can be used to inspect and edit binary interaction parameters. Select a pair of species (first and second column, Species 1 and Species 2) as shown in Figure 6-7 to edit the corresponding binary interaction parameter currently in use. In cases that the thermodynamic model has more than one type of binary interaction parameter, each type of the interaction parameter will be shown in a column in the table.

When a binary interaction parameter is not available in the database for a pair of species, the parameter value is set to zero (default value).

It is possible to change an existing thermodynamic system for example by changing the included species or phases. To do so, right-click the node and select Add or Remove Species or Define System, or from the context menu. When the properties of a User-Defined Species has been changed, select Update From Species for the changes to take effect in the thermodynamic system.

Selecting takes you to the Select Species step in the . Use the button (

) to add a species to the list. To remove a species, select it in the list and use the button (

).

Make sure to click the button (

) button in order for the changes to take effect.

Note that adding or removing species in a thermodynamic system that is currently coupled to a Reaction Engineering interface or a Chemistry interface breaks this coupling. See the Coupling with the Reaction Engineering and the Chemistry Interfaces for how this coupling can be updated.

Selecting takes you to the Select System step in the . You can select the desired system from the list.

Make sure to click the button (

) button in order for the changes to take effect.

Note that changing the phase(s) in a thermodynamic system that is currently coupled to a Reaction Engineering interface or a Chemistry interface breaks this coupling. See the Coupling with the Reaction Engineering and the Chemistry Interfaces section for how this coupling can be updated.

This option is available in a that includes a User-Defined Species. Use it to update the system following a change in the species properties.

A sanity check is always performed when a is created. If any problems are found, a Warning Information node listing the problems is added under the package. One example when this occurs is when a parameter required for the thermodynamic model, typically a binary interaction parameter, is not available in the database.