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TDE Program Menus. ‘ Tree ’ for navigation between properties and access to plots , data tables , bibliographic info & to add data. Screens appear here to display the: Data Tables Plots Bibliographic Info Add New Data Form, Molecular Structure-Drawing Form.

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Presentation Transcript
slide2

TDE Program Menus

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

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

Molecular Formula picture

TDE Program Status bar

slide3

You can resize the Navigation Treearea by dragging here.

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.

slide4

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.
slide5

The Phasesform 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.

slide8

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.

slide9

The title bar indicates the:

property = Phase boundary pressure

property unit = kPa

phase or phase boundary = Liquid-Gas

variable 1 = Temperature

variable 1 unit = K

variable 2 = (not applicable in the example)

variable 2 unit = (not applicable in the example)

slide10

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

slide11

Vapor pressures of quinoline:

To sort by temperature click here

Data are sorted by temperature.

slide13

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

slide14

Click Plot to graph the selected data.

Note: All data will be plotted, if none are specifically selected.

slide15

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.

slide16

The tool bar

Clicking the Prop button yields this standard view.

slide17

The bars shown represent approximate uncertainties for the experimental data.

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.

slide18

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

The bars shown represent approximate uncertainties for the experimental data.

slide21

This button is active for vapor-pressure data only.

The data are plotted as Waring Function against temperature.

See: Waring, W. Ind. Eng. Chem. 1954, 46, 762.

Also see: Steele, W. V. J. Chem. Thermodyn. 1995, 27, 135.

slide24

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

NOTE: These data are shown as orange points.

slide26

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.

slide27

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

slide28

The tool bar

Clicking the Prop button yields this default view.

slide29

Click f(T)

Click f(p)

Density = f (p) with lines representing various temperatures.

Density = f (T) with lines representing various pressures.

Use the + and – buttons to adjust the density of connecting lines.

slide31

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

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

An alternative name for the data set can be specified

4. Paste your tabular data here.

Then, Click OK.

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

slide32

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

An alternative name for the data set can be specified

3. Paste your tabular data here.

Then, Click OK.

2) Fields for phases and variables are auto-completed by TDE based on the property.

(The example is for vapor-pressure data.)

slide33

The structure is drawn here.

ClickOK, when done.

slide34

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 .

slide35

To make double and triple bonds:

  • Left click an existing atom
  • Drag along an existing bond
  • Release
  • or
  • Left click an existing bond
slide36

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.

slide37

1. Double Click the atom to be changed

3. The new atom appears in the structure.

2a. This form appears.

2b.Enterthe desired element

2c.ClickOK

slide38

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

The arrows show the assumed H positions

slide39

Right Click

on the phase diagram

to display viewing options.

Double Click

Show phase diagram

to display the phase diagram.

slide40

Crystal

Click in a single-phase region to display the phase name.

Gas

Liquid

slide41

Crystal

Click on a phase boundary to display the phase-boundary designation.

Gas

Liquid

slide42

Crystal

Click on a triple point to display the triple-point designation.

Gas

Liquid

slide44

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

slide45

To open an existing file of Experimental Data:

1. Select OPEN from the file menu.

2. Select a *.tde file for opening.

3. Click OPEN.

slide46

= Tc

= ln(pc/po)

= A1

= A2

= A3

= A4

slide47

= A

= B

= C

slide48

= a

= b

= c

= d

= e

slide49

= a1

= a2

= a3

slide50

= Tc anddc

= a1

= a2

= a3

= a4

slide52

= number of C termsandTcenter

= C1

= C2

= C3

= B1

= B2

= B3

= B4

There are 3C terms in the example

NOTE: All terms after the C terms are B terms

slide53

A phase diagram is drawn after property evaluation.

The Show phase diagram tree node is used to show the phase diagram, if it is not visible.(Double Click)

slide57

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.

slide58

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.)

slide59

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.
slide60

Default values are set by the program.

  • The program user can type in alternative values.
slide61

The blue curve represents the evaluated data.

Uncertainties are those evaluated by the program.

slide62

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.
slide63

1. Click in the box.

2. Select an equation from those shown.

3. Click OK.

slide64

All deviations are shown relative to the Default Representation generated automatically by TDE.

The green line represents the Alternative Equation.

slide65

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.
slide66

Densities of the saturated liquid

dc

Densities of the saturated gas

Tc

slide67

Vapor pressures

(liquid)

Tc

Ttp

Sublimation pressures

(crystal)

slide68

Vapor pressures

(liquid)

Ttp

Sublimation pressures

(crystal)

slide69

For all equations:

  • The exact form of the equation is defined.
  • Equation parameters are mapped to quantities in the text o/p file.
  • The covariance matrix is provided in the text o/p file.
slide70

The View Menu can be used to show the Evaluation Results, which includes the equation parameters for all evaluated properties.

slide71

1. Right Click the equation name

3. Equation Parameters appear in this pop-up form

2. Left Click on Equation Parameters

4. Click OK, when done.

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