Many mixture estimation techniques use binary interaction parameters. Typically, these parameters capture the interaction between two chemicals in the mixture. This section contains one large field, the Binary Interaction Parameters field, for managing these parameters. Very often interaction parameters come in pairs. The first parameter represents the i-j interaction. The second parameter represents the j-i interaction. Each parameter set contains a key string that enables you to differentiate between multiple types of interactions.
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The key string enables you to enter several types of interactions. |
Clicking the left mouse button on the section's table control activates the Binary Interaction Parameters Edit dialog. See documentation on the Binary Interaction Parameters Data Dialog for details.
Clicking the right mouse button within the table control displays the field's data commands menu.
The menu's commands enable you to copy, cut and paste values to and from the table control. See Common Menu Commands for documentation on the commands commonly found on command menus. Some of this field's more specific commands are:
Very often different references will often report different values for the same binary interaction parameter, i.e., parameters for the same components. The All Data dialog enables you to select which sets of parameters will be the active values used in generating estimates.
The All Data Dialog is activated by clicking the right mouse button on the section's table control and selecting the Edit All Data command from the displayed commands menu. (See documentation on the Binary Interaction Parameters All Data Dialog for details.)
The two most common patterns for organizing interaction parameters are to enter them in an alternating pattern without a key:
Comp 1 | Comp 2 | Key | Value |
---|---|---|---|
1,4-Dioxane | 1-Hexene | 0.3577 | |
1-Hexene | 1,4-Dioxane | 0.3755 |
or to enter them multiple times in the same order (typically alphabetical order) and use the key string to indicate which interaction is being represented:
Comp 1 | Comp 2 | Key | Value |
---|---|---|---|
1,4-Dioxane | 1-Hexene | a12 | 0.3577 |
1,4-Dioxane | 1-Hexene | a21 | 0.3755 |
Model code can be written for either pattern. However, we have found that the second pattern, using the key string to differentiate between types of parameters, to be clearer and more easily extended to techniques that have more than just two types of interaction parameters.
Topic | Description |
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Estimating Chemical Properties | a short video demonstrating how to estimate physical properties using either Synapse or Cranium. |
Estimating Mixture Properties | a short video demonstrating how to estimate physical properties using either Synapse or Cranium. |
Getting Started using Cranium | provides a quick tour of Cranium's capabilities including a discussion of structure editing. |
Techniques Chapter | the techniques chapter contains numerous sections for entering and displaying the code and parameter values needed to generate physical property estimates. |