Main Form

The Main Form

Purpose: Management of all components of the program.

TDE Program Menus

Navigation Tree

DISPLAY SCREENS: Tables, Plots, Bibliographic Info, Add Data, Structure Drawing
,

EOS Fitting
Molecular Formula Picture

Program Status bar: Displays the TDE program status during evaluation.

TDE Program Menus

File

View

Action

Equation of State (EOS)

Updates

Help

TDE File Menu

New Compound: Select a compound for a new evaluation.
Open Compound: Open a file with experimental data from a previous evaluation. This is useful if the user has added experimental data (e.g. , personal or proprietary data).
Load MOL file: Load a structure MOL file (user provided) to TDE. This method is provided as an alternative to drawing of structures not provided with TDE.
Load ThermoML file: Load experimental data (user provided) in ThermoML format for the selected compound.
Save experimental data: Save the Experimental Data (in a special TDE format) for re-opening in the future. Any data added by the user are included in the saved file. Data that are added by the user are not added to the TDE Database of Experimental Values.
Save evaluation results: Save a plain text and ThermoML file with the results of the evaluation.
Print evaluation results: Print the results of the evaluation as plain text.
Exit: Exit from the program.

Display Evaluation Results

Review the results of the evaluation in a plain text file.

A full description of the contents of the plain text file of Evaluation Results is given here.

Phase List

A list of definitions for the phase codes is shown for the particular compound.

For example:

Phase Boundary List

A list of phase boundaries for which experimental data of some kind are available.

For example:

For the example shown, there are some data for the Liquid-Gas, Crystal(1)-Gas, and Crystal(2)-Gas phase boundaries.

Triple Point List

A list of triple points for which experimental data of some kind is available.

For example:

For the example shown, there are some data for the Crystal(I)-Liquid-Gas and Crystal(I)-Crystal(II)-Gas triple points.

User Comments

Selection of this menu item provides a form for text entry of comments by the user. The comments are stored with the experimental data and evaluation results (text only) for the compound. This feature is not supported in the ThermoML output.

Access is also available through the Compound node of the Navigation Tree. For example:

TDE Action Menu

Edit Molecular Structure: If the molecular structure was drawn by the user, this allows access to the Molecular Structure Drawing Form for editing.

Add Data: Activates the Add Data Set Form for addition of user-supplied data.

Evaluate: This command initiates data fitting, consistency enforcement, and generation of recommended values by TDE. Select menu option Action - Evaluate or press Ctrl-E. This process can take up to several minutes depending upon the quantity of data and the complexity of the data analysis.

TDE Equation of State (EOS) Menu

Read Only EOS

These EOS Menu items allow access to a stored EOS for a particular compound for (1) comparison with the experimental data available with TDE and (2) property evaluation with the EOS. The equations are "Read Only" in that no alteration of the equation parameters is possible.

RefProp EOS (read only): Open an evaluated EOS available in NIST Standard Reference Database 23 (REFPROP). These evaluated EOS are available for <100 compounds.

Open EOS (read only) : Open an EOS evaluated previously with TDE. This feature is available for evaluated Span-Wagner type equations only.

EOS for Fitting

These EOS Menu items start the EOS Fitting Process of the selected EOS to the experimental and predicted property data. Descriptions of the equations and general descriptions of their application are provided through the links below.

The following EOS (in combination with heat capacities for the ideal-gas state) may be used for comprehensive calculation of thermodynamic properties.

Span-Wagner (Non-Polar)

Span-Wagner (Polar)

Open EOS Equation (for fitting): Open a Span-Wagner type EOS evaluated previously with TDE as a starting point for a new evaluation.

The following EOS are commonly used for less comprehensive representation of thermodynamic properties.

PC-SAFT

Modified Sanchez-Lacombe

Translated Peng-Robinson

The EOS Control Center

The EOS Control Center is the TDE interface for control of the EOS Fitting Process.

EOS Control Center: Open the EOS Control Center.

TDE Updates Menu

Check for updates

Set Database Version

Show Database Version

TDE Molecule Picture

The Phase Diagram

Purpose: Show the available phases, phase boundaries, and triple points for a compound.

The form appears after completion of an Evaluation.

NOTE 1: Numerical values are NOT accessible through the Phase Diagram. See the Navigation Tree description for access to numerical values.

NOTE 2: The phase diagram may be incomplete. ONLY AVAILABLE DATA ARE SHOWN.

Phases

Phase Boundaries

Triple Points

Phase diagram window appears immediately after evaluation. You can close if by pressing Esc key and show again using menu option View - Phase Diagrem or double-clicking the "Show Phase Diagram" subnode of the "Compound" node on the tree.

Phase diagram shows evaluated triple points, critical point, and phase boundaries, as well as the experimental phase boundary pressure values. You can hide/show experimental data by right-clicking on the diagram. You can magnify a piece of the diagram by clicking the mouse and dragging. To show the whole diagram, double-click the right mouse button. Finally, double-clicking the left mouse button allows to explore the diagram. A corresponding phase, boundary, or triple point will be highlighten on the tree.