# Presentation: 477271

## Slide 1

## Screens appear here to display the: 

**Screens appear here to display the: **
*** ******Data Tables***
*** ******Plots***
*** ******Bibliographic Info***
*** ******Add New Data Form, ***
*** ******Molecular Structure-Drawing Form***

**‘*****Tree*****’ for navigation between properties and access to *****plots*****, *****data tables*****, *****bibliographic info*** **& to *****add data*****.**

***TDE***** Program Menus**

***TDE***** Program Status bar**

***Molecular Formula *****picture**

## Click any + symbol to expand a node in the Navigation Tree.

***Click***** any + symbol to expand a *****node***** in the *****Navigation Tree*****.**

_***Double Click***_** an end-node to access *****Data Tables***
***Within the Data Tables, ******Plots******,***** *****Bibliographic Info*****, and options to *****Add User Data***** are accessible.**
**See ****Data Tables**** in ****HELP**** for specific information.**

## A picture of the molecule (if available) is displayed automatically after selecting a compound.

**A picture of the molecule (if available) is displayed automatically after selecting a compound.**
**The picture can be resized by dragging its top border with the mouse.**
**To hide the picture, right-click on the picture. **
**To show it again, select the menu item**
** *****View***** - *****Molecular structure*****.**

## The Phases form defines phase codes used in the Tree.

**The *****Phases***** *****form***** defines *****phase codes***** used in the *****Tree*****.**
**Multiple phases define phases in equilibrium:**
***e.g.,***** ****L G**** is the *****liquid-gas***** phase boundary**
**and,**** C1 L G**** is the *****crystal(I)-liquid-gas***** triple point.**

## Slide 6

## Slide 7

## The Navigation Tree is made up of nodes.

- The Navigation Tree is made up of *nodes*.
**Compound Data**: The sub-node allows display of a phase diagram.
**Experimental and Estimated Data:** Sub-nodes allow access to data tables
- A + sign indicates that the node can be expanded by clicking.
- A – sign indicates that the node is fully expanded.

## Slide 9

## The columns list the:

- 	**data point #**
- 	**SOURCE** = A data reference code (*e.g.,* 1964 mal wec 0)
- 	**Data set # ** = for data sets with > 1 data point
- 	**Smoothed** = Indicates if original data were smoothed
- 	**Rejected** = Indicates data rejected in the evaluation
- 	**Variable 1** = Numerical values of variable 1
- 	**Variable 2** = Numerical values of variable 2 (*not shown*)
- 	**Property** = Numerical values of the property
- 	**Uncertainty** = The meaning depends on the context.
- Within

## Vapor pressures of quinoline:

**Vapor pressures of quinoline:**
**To sort by temperature click ****here**

**Data are sorted by temperature.**

## Slide 12

## This button appears only within the Experimental and estimated data branch of the navigation tree.

**This button appears only within the *****Experimental and estimated data***** branch of the navigation tree.**

## Click Plot to graph the selected data.

- Click ***Plot*** to graph the selected data.
**Note:** All data will be plotted, if none are specifically selected.

## Right Click the data point number and select View source/Edit to view bibliographic information and to edit individual data points, if desired.

***Right Click*** the data point number and select ***View source/Edit*** to view bibliographic information and to edit individual data points, if desired.

- Bibliographic information** **

- Numerical values can be edited here.

## The tool bar

- Clicking the ***Prop*** button yields this standard view.

## The plot displays absolute differences from the data representation (i.e., the fitted equation). NOTE: This is not a good format for vapor-pressure representation.

**The plot displays absolute differences from the data representation (*****i.e.,***** the fitted equation). *****NOTE:***** This is not a good format for vapor-pressure representation.**

**The bars shown represent approximate uncertainties for the experimental data.**

## Differences from the data representation (i.e., the fitted equation) are expressed as precentages.

**Differences from the data representation (*****i.e.,***** the fitted equation) are expressed as precentages.**

**The bars shown represent approximate uncertainties for the experimental data.**

## Slide 19

## Slide 20

## Slide 21

## The +/- button is used to show/hide uncertainty bars.

**The ****+/-**** button is used to show/hide uncertainty bars.**

## The Connect button is used to show/hide connecting lines for data within the same data set.

**The *****Connect***** button is used to show/hide connecting lines for data within the same *****data set*****.**

## The Rejected button is used to show/hide data rejected in the evaluation process.

**The *****Rejected***** button is used to show/hide data rejected in the evaluation process.**
**NOTE:**** These data are shown as *****orange***** points.**

## The Full view button is used to rescale the plot to full size after viewing a detail.

**The *****Full view***** button is used to rescale the plot to full size after viewing a detail.**

## Left Click-drag-&-release the mouse around a region to show a detailed (blow-up) plot.

***Left Click-drag-&-release***** the mouse around a region to show a detailed (*****blow-up*****) plot.**

**NOTE:**** Use the *****Full view***** button to rescale the plot to full size.**

## Double Click on any data point in a plot and the corresponding point is highlighted in the Data Table.

***Double Click***** on any data point in a plot and the corresponding point is highlighted** **in the *****Data Table*****.**

## The tool bar

- Clicking the ***Prop*** button yields this default view.

## Slide 29

## Click Z to plot as compressibility

- Click **Z** to plot as compressibility

## 1) Click  Add Data (optional) in the Navigation Tree

***1)*** Click  ***Add Data (optional)*** in the *Navigation Tree*

***2)*** Select a ***PROPERTY*** from the pull-down menu.

***3)*** Complete fields to specify **phases** and **variables**. **NOTE:** Most fields are auto-completed by ***TDE*** based on the property.

***4.*** Paste your tabular data here.
- Then, Click ***OK****.*

- An alternative name for the *data set* can be specified

## 1) Click  Add Data  on the Data Table to access this form.

***1)*** Click  ***Add Data  ***on the ***Data Table*** to access this form.

***2)*** Fields for phases and variables are auto-completed by ***TDE*** based on the property.
*(The example is for vapor-pressure data.)*

***3.*** Paste your tabular data here.
- Then, Click ***OK****.*

- An alternative name for the *data set* can be specified

## The structure is drawn here.

***Click*** OK, when done.

## Left Click, drag , and release the mouse to add an atom and bond.

*Left Click**,* *drag* , and *release* the mouse to add an atom and bond.

*Left Click* on an **existing** atom, *drag*, and *release* the mouse to add the next atom and bond .

## To make double and triple bonds:

_**To make **__***double***__** and **__***triple***__** bonds:**_
** *****Left click*** an existing _atom_
** *****Drag*** along an existing _bond_
** *****Release***
***or***
** *****Left click*** an existing _bond_

## To delete an atom

_**To delete an atom**_
** *****Right click*** on an existing _*atom*_
_**To delete a bond**_
-  ***Right click*** on an existing _*bond*_* *

- This example shows removal of an ***atom***.

## 2a. This form appears.

- 2a. This form appears.
- 2b. ***Enter*** the desired element
- 2c. ***Click*** OK

- 3. The new atom appears in the structure.

- 1. ***Double Click*** the atom to be changed

## Locations of hydrogen are assumed based on the number of bonds, as shown in this example.

- Locations of *hydrogen* are assumed based on the number of bonds, as shown in this example.

- The arrows show the assumed H positions

## Double Click

***Double Click***
***Show phase diagram***
- to display the phase diagram.

***Right Click***
**on the phase diagram **
**to display viewing options.**

## Slide 40

## Slide 41

## Slide 42

## TDE Program Menus

***TDE***** Program Menus**

## Select Evaluation Results to show a text file of all evaluated data and both as fitted equation parameters and numerical values.

- Select ***Evaluation Results*** to show a text file of all *evaluated data* and both as *fitted equation parameters* and *numerical values*.

## To open an existing file of Experimental Data:

- To open an existing file of ***Experimental Data:***

- 2. Select a *.tde file for opening.

- 3. Click ***OPEN***.

- 1. Select ***OPEN*** from the file menu.

## = ln(pc/po)

- = ln(*p**c**/p**o*)
- = A1
- = A2
- = A3
- = A4

- = *T**c*

## Slide 47

## = a

- = b
- = c
- = d
- = e

## Slide 49

## = a1

- = a1
- = a2
- = a3
- = a4

- = *T**c *and *d**c*

## = B

- = N

- = *T**c *and *d**c*

## = number of C terms and Tcenter

**= C****1**
**= C****2**
**= C****3**
**= B****1**
**= B****2**
**= B****3**
**= B****4**

- = *number of C terms** *and *T**center*

**NOTE:** All terms after the *C terms* are *B terms*

- There are *3* *C terms* in the example

## Slide 53

## Slide 54

## 1. Select an alternative name from the list.

**1. Select an alternative name from the list.**

**2. Click *****OK***

## Double Click to access tables of experimental data from the literature.

- Double Click to access tables of ***experimental data*** from the literature.
- Tables include ***predicted data*** after evaluation.

- The TDE program user can add property data values by double clicking this node.

## Double Click any Navigation Tree node for access to tables and plots (including deviation plots) of Experimental Literature data, and Predicted data relative to Default Representations (i.e., relative to the Critically Evaluated data generated by TDE.)

*Double Click* any Navigation Tree node for access to **tables** and **plots** (including **deviation plots**) of ***Experimental Literature data***, and ***Predicted data*** relative to ***Default Representations*** (*i.e.,* relative to the Critically Evaluated data generated by TDE.)

## Double Click any Navigation Tree node for making tables and plots of Evaluated Data (i.e., Critically Evaluated Data generated by TDE.)

***Double Click*** any Navigation Tree node for making **tables** and **plots** of ***Evaluated Data*** (*i.e.,* ***Critically Evaluated Data*** generated by **TDE**.)
- The user can control variable **increments** and **ranges** for ***property evaluations***.
**NOTE 1:** ONLY ***Evaluated data*** are accessible through these nodes.
**NOTE 2:** ***Deviation plots*** for literature experimental data are available within the **Default Representations** and **Alternative Equations** tree branches, only.

## Slide 60

## Uncertainties are those evaluated by the program.

**Uncertainties are those evaluated by the program.**

- The ***blue*** curve represents the evaluated data.

## Double Click any Navigation Tree node for making tables and plots of Alternative Equations (i.e., secondary fits to Critically Evaluated Data generated by TDE.)

***Double Click*** any Navigation Tree node for making **tables** and **plots** of ***Alternative Equations*** (*i.e.,* secondary fits to ***Critically Evaluated Data*** generated by **TDE**.)
- The user can select from a collection of pre-defined common representations.
- Graphical comparisons with the ***Default Representations*** (i.e., those recommended within **TDE**) are provided.
***Deviation plots*** for literature experimental data are available, also, within this section of the Navigation Tree.

## 1. Click in the box.

**1. Click in the box.**

**2. Select an equation from those shown.**

**3. Click OK.**

## Slide 64

##  saturated densities (liquid & gas)

***Double Click*** for **plots** demonstrating ***thermodynamic multi-property consistency*** for:
** ****saturated densities (liquid & gas)**
** ****vapor & sublimation pressures**
**Deviation plots** for literature experimental data from the ***Default Representations*** are included.

## Densities of the saturated liquid

- Densities of the saturated gas

- dc

- Tc

## Slide 67

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## Slide 70

## Slide 71