OLI Chemistry Wizard 1.

0
User Guide

OLI Chemistry Wizard is a Windows wizard-style application that leads you through the process of
creating an OLI chemistry model file and associated model database file for use with any other OLI
product or custom solution that incorporates OLI Engine.

There are two concurrent versions of Chemistry Wizard available. Version 1.0 is for use with OLI
Engine 6.7 and its aqueous chemistry databanks. Version 2.0 is for use with OLI Engine 7.0 and its
aqueous databanks and the new multi-solvent electrolytes (MSE) databank.

This manual is intended to give you a quick introduction to the Chemistry Wizard and lead you through
the process of creating your first set of chemistry model files.

Contents
1 Installation............................................................................................................................................. 2
1.1 Requirements ................................................................................................................................ 2
1.2 Setup ............................................................................................................................................. 3
1.3 Verification ................................................................................................................................... 3
2 A Quick Start ........................................................................................................................................ 4
2.1 Welcome ....................................................................................................................................... 4
2.2 Databank Selection ....................................................................................................................... 5
2.3 Component Selection .................................................................................................................... 6
2.4 Redox Selection ............................................................................................................................ 7
2.5 Phase Selection ............................................................................................................................. 8
2.6 Summary ....................................................................................................................................... 9
2.7 Generating the Model Files........................................................................................................... 9
3 Details ................................................................................................................................................. 10
3.1 Location of Databanks ................................................................................................................ 10
3.2 Redox Selection .......................................................................................................................... 11

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1 Installation
The installation script is available in two forms:

• A self-extracting executable file named “OLI Chemistry Wizard 1.0.exe” available for download
from the OLI Systems web site.
• A product distribution CD available from OLI Systems.

1.1 Requirements
1.1.1 Hardware

Resource Minimum Requirements

CPU Intel Pentium 3 800 MHz or comparable AMD
Physical Memory (RAM) At least 128 MB
Virtual Memory At least 2 times Physical Memory
Hard Disk Space At least 100 MB free
Monitor Color with at least 1024 x 768 resolution
Pointing Device 2 or 3 button Microsoft compatible mouse
Ports 1 Parallel Port or 1 USB port

1.1.2 Operating System

The following table shows the versions of Windows that are supported and the preferred service pack
level for each.

Operating System Service Packs

MS Windows 98 Second Edition
MS Windows ME N/A
MS Windows NT 4.0 Service Pack 6
MS Windows 2000 (any) Service Pack 3
MS Windows XP (any) Service Pack 1

Please note that OLI no longer supports Windows 95. Also, even though Windows 98 and ME are still
supported, it is highly recommended that you upgrade to either Windows 2000 Professional or Windows
XP (Home or Professional).

Also, if possible, it is advisable to upgrade to Internet Explorer 6.0. This has the side-benefit of making
sure that your Windows system has the latest support DLLs for Microsoft’s COM subsystem.

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1.2 Setup

The Chemistry Wizard installation uses InstallShield to lead you through a typical Windows installation
process. The installation is available in two formats:

• A self-extracting executable file named “OLI Chemistry Wizard 1.0.exe” available for download
from the OLI Systems web site.
• A product distribution CD available from OLI Systems.

If you downloaded the self-extracting executable from the OLI Systems web site, then use Windows
Explorer to locate the file and double click on the file to start the installation.

If you have a product distribution disk provided by OLI, then insert the CD. If the installation does not
auto-start then select Run from the Start menu and run D:\Setup.exe (where D: is the drive letter for your
CD-ROM). Alternatively, open Windows Explorer, locate Setup.exe and double click on it.

During the installation, you will be asked to provide your name, organization and a product serial number.
If you received a CD distribution disk then a serial number will have been included with the package. If
you downloaded the self-extracting executable from the web site then you will need to contact OLI
Systems to receive a product serial number.

1.3 Verification

You can verify your installation by simply making sure that files were installed to the desired installation
directory and that program icons have been added to your Windows desktop and the OLI Systems
program group on Start menu.

Open Windows Explorer and navigate to the destination directory:

C:\Program Files\OLI Systems\Chemistry Wizard 1.0

You should find these subdirectories:

Chemistry Wizard
Databanks

Next, click on the ‘Start’ button and navigate to:

Programs\OLI Systems\Chemistry Wizard 1.0

You should see a menu item for Chemistry Wizard 1.0.

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2 A Quick Start
For the purposes of this tutorial, Chemistry Wizard 1.0 will be demonstrated.

To start, double click on the OLI Chemistry Wizard 1.0 icon on your desktop. Or, use your mouse to
navigate to the Chemistry Wizard 1.0 menu entry on the Start menu:

Start -> Programs -> OLI Systems -> Chemistry Wizard 1.0

Use a single left mouse button click on the Chemistry Wizard 1.0 menu entry to start the application.

2.1 Welcome

The Welcome page let’s you specify a base name and a folder to use for all generated files.

The Working Directory defaults to your Temporary directory. Use the Browse button to change the
Working Directory. Your new Working Directory will be saved as a preference and will be used
whenever you start the Chemistry Wizard. If you do change the Working Directory and would like to
revert back to the default, simply click the Reset button.

Notice the Open Existing Model button. Whenever you use the Chemistry Wizard to create a chemistry
model a special file with a ‘.cwa’ extension is created. This file enables you to return to a case that you
created with the Chemistry Wizard, view current settings, make revisions and regenerate chemistry model
files.

After you supply a model name (no extension) the Next button will become active. Click Next to
proceed.

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2.2 Databank Selection

Chemistry Wizard 1.0 includes a number of optional databanks. The OLI Public databank is always
selected and can’t be removed from the “Selected” databanks list.

You can add an optional databank by selecting (with a single left click) an entry in the “Available” list.
As soon as an entry in the Available list is selected, the right arrow button will become active. When you
click the right arrow button, the databank will be moved to the Selected list.

You can remove an optional databank by highlighting it in the Selected list and clicking the (now active)
left arrow button.

When 2 or more optional databanks are added to the Selected list, they can be re-sorted using the up and
down arrows. The OLI databanks are searched top-down. So, the first entry in the Selected databanks
will be searched first, the second entry is next, etc. The Public databank is always searched last.

For now, do not add any optional databanks and select Next.

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2.3 Component Selection

This page shows the “Selected Components” for this case. By default, Water is always included. More
components can be selected by clicking the “Add” button in the top-right corner:

The “Add Component” dialog let’s you scroll or search for components in the OLI databanks by ID,
Formula or Name. The column being searched has a plum colored arrow pointing up (ascending sort
order) or down (descending sort order). To find and highlight NaCl, type “NaCl” in the “Search by ID”
field. If you press ENTER or click the “Add” button, the highlighted component will be added to your
list of selected components.

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Do not close this dialog yet. Type “CO2” and press ENTER. Type “H2S” and press ENTER. Now,
close the dialog by clicking the “Close” button.

Your “Selected Components” page should now look like this:

Notice that you can sort selected components by ID, Formula or Name.

Click “Next” to proceed.

2.4 Redox Selection

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This page is used to include Reduction/Oxidation chemistry in your chemistry model. For the purposes of
this tutorial, we will ignore Redox. If you would like to consider Redox chemistry in your models, please
refer to Section 3.2 for a detailed description of this page.

For now, click “Next” to proceed.

2.5 Phase Selection

This page shows the “Phases” that will be included in all equilibrium calculations. By default, the
aqueous, vapor and all solid phases are considered. If your problem includes organic species, then you
may wish to enable the “Second Liquid” phase.

You can exclude individual solid phases. This helps to limit the size of your chemistry model and
improves equilibrium calculation performance. We suggest that you include all solids until you are sure
that you can safely ignore one or more solids in the temperature, pressure and concentration region of
interest.

Click “Next” to proceed.

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2.6 Summary

Finally, you will end up at the “Summary” page that shows you all of the selections that you have made.

If you click the “Generate Files Now”, then all chemistry model files will be generated without leaving
the application. It’s possible to go back to previous pages, make changes and then regenerate model files.

If you click the “Finish” button, then the files will be generated and the application will be closed.

Click “Finish” to proceed.

2.7 Generating the Model Files

If your model files are generated successfully, then the following dialog will appear:

This dialog tells you where the files were written. Click “OK” to close the application.

You should have three files in your Working Directory:

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 Test1.cwa Chemistry Wizard file used to restart a wizard session
Example1.mod OLI chemistry model file
Example1.dbs OLI model specific database used at run-time

All of these files are ASCII files that can be inspected using an editor like Notepad.

In Windows Explorer, if you double-click on the Test1.cwa file then you will start the Chemistry Wizard
with the case already loaded.

3 Details

3.1 Location of Databanks

The Chemistry Wizard has a preference that allows you to control where the Chemistry Wizard looks for
OLI databanks. By default, this preference is the directory where the “OLI Chemistry Wizard 1.0”
installation program copied the OLI system databanks.

If you would like to use databanks installed by another OLI product, then you can change the databank
directory using a dialog accessed from the Databank selection page:

Notice the “Databank Preferences” button. Click on it to access the “Databank Preferences” dialog:

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Update the “System Databanks Directory Path” to point to the directory where your other OLI system
databanks are located.

Please ignore the “Custom Databanks” section for now. This feature is not fully implemented yet.

3.2 Redox Selection

If you would like to consider Reduction/Oxidation chemistry in your simulation model, then you will
need to click on the “Enable Redox Chemistry” check-box:

The “Included Subsystems” list will update with all of the Redox subsystems that are associated with the
species that you have selected so far. Click on those subsystems that you would like to consider:

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In this example, we will consider all oxidation states for Sulfur. This will dramatically increase the
number of components involved in your simulation and will have an impact on calculation times.

If you are going to include Redox chemistry then make sure that you only pick those subsystems that are
of most interest. The more Redox subsystems you select, the more components you will have and all of
your calculations will take more time.

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