ChemSep Tutorial: Selecting Components

Ross Taylor and Harry Kooijman

This short tutorial is devoted to the one step common to every ChemSep simulation: The selection
of components.

If we click on Components in the list on the left of the ChemSep window we will see a screen that
might look something like this one:

This is the part of ChemSep where we add and subtract components to be used in the simulation.
In what follows we describe how to use this panel.

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Near the top of the panel is the name of databank:

To search for alternative databanks from which to load compounds click on the Browse button that
appears to the right. ChemSep databanks have the pcd (for Pure Component Date) file extension
and the databank that comes with ChemSep is installed in the pcd subdirectory under the main
ChemSep directory.

Once a databank has been selected a list of chemical names will appear in the white space on the
left of the Components panel as can be seen in the full screen shot above.

For many readers the databank that comes with ChemSep will not contain all the compounds of
interest, and you may have created your own additional databanks. In the event that there is more
than one databank in the current pcd directory. In the event that there are multiple databanks in the
same directory then typing *.pcd in the databank space:

will allow ChemSep to display the names of all of the chemicals in all of the databanks as shown
below where compounds from the standard ChemSep databank (chemsep1.pcd) appear before
those in another databank called DIPPR801.pcd (ChemSep's version of the databank available
from DIPPR). In this case we see that the name of the databank is included in the list so that the
user will know from where the compound has been selected.

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Selecting components by scrolling up and down this list can be rather a chore (the file
chemsep1.pcd has nearly 200 compounds included, but DIPPR801.pcd has nearly 2000
compounds. If we type (any part of) the name of the compound(s) of interest ChemSep will list only
those chemicals whose name includes the (partial) name. For example, if we type “acid” the list
collapses to show:

The white space that fills the lower right “quarter” of the components panel lists just those
compounds that have been selected to be included in the simulation. Between the lists of available
compounds and selected compounds is a column of buttons. The purpose of these buttons is
explained below.

Adds compound selected on the left to the list on the right.

Removes compound from list of previously selected compounds on right.

Replaces compound selected on right with compound selected at left.

Moves compound selected at right up one place in the list.

Moves compound selected at right down on place in the list.

Initiates web search for additional compounds and launches database manager.

Launches window for creation of pseudo-components.

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Advanced Search

There is one more feature of the Components panel that deserves discussion (even though we
admit that we hardly ever use it ourselves). That is the Advanced search check box. Click in this
box and the upper section of the panel changes appearance:

This feature allows us to search the databank for compounds based on criteria other than their
name. Click on the drop down list by Filter to bring up a long list:

The illustration above shows just a small portion of the entire list of properties that can be used as
a basis for selecting compounds. In all, there are more than 50 properties that can be used as a
basis for selecting compounds. For example, if we select Critical temperature as shown above then
the list of compounds on the left appears as follows:

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Click on the Normal button (upper far right) to switch the order of the columns:

Note that the Normal button now says Reverse. Click on this button again to show the list in its
original form.

Click on Sort to sort the compound in order of their selected property value:

Sort now appears as Unsort; click on this button again to see the list in its prior order.

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It is also possible to select compounds based on their values of temperature dependent properties.
Select the desired property from the drop down list

and fill in the temperature at which the property is to be evaluated in the box provided (the units
displayed to the right of the box are the currently selected temperature units)::

The list of available chemicals will now show their names along side the values of the selected
properties

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Adding Compounds Not in the Databank

There will be many occasions when the available databanks do not contain all of the compounds
needed for a simulation. It is times like that for which the Add New button was created. Click on
this button (near the bottom of the central vertical row of buttons) and you will be asked if you wish
to create a new library:

Click on yes and, if your computer is connected to the internet you will be asked another question:

Type in the name of the compound of interest and ChemSep will do two things, it will search the
databank of NIST (National Institute of Science and Technology) for data and load what is
available into a new data record. Simultaneously, it will start our own physical properties data
management program:

However, using ChemSep PCDmanager is a story that we leave to its own tutorial.