Compounds

Compounds »
The Compounds Node displays the compounds in the project. In this node, you may also add, delete and rename compounds in the project. Grid Views Actions Grid Views Compounds {i} Compounds Types Compounds This grid displays the list of compounds with their overall properties which are organized in columns as explained below: The Compound column denotes the name of the compound. Compounds can be renamed by editing this field. Entering compound names in a chemically meaningful way, such as the IUPAC name, is a good practice. This provides better documentation when sharing projects. Furthermore, if this reaction set becomes part of the REX Library Database, it can aid chemists searching for reactions with certain compounds if realistic names are chosen. In any event, even if you choose to have concise names, you may always rename a compound later, without any impact on the project. A catalyst that is used in the reaction set should also be added first as a compound, you may later mark it as a catalyst in the Catalyst Node. The Formula column (Optional) denotes the formula of the compound. It should contain the atomic count of each species. When the atom content is modified in Formula node, the Formula column is automatically filled for the related compounds. The Type column (Optional) is used to specify the compounds type. The type is chosen from a drop-list of available types within the project. The available types are shown in the Compounds Types grid. Types have to be added first into this grid, before they are available in the drop-list. The Fragment column is used to mark species that are not full compounds, such as a functional group. For example, we may desire to monitor the number of acid functional groups in the reaction system. When the Fragment field is checked, REX calculates the concentration of this fragment in the reactor. However, this fragment species is not considered when calculating physical properties, such as the densities, volumes or molar fractions for VLE calculations in a multiphase system. By default, this option is not checked. The Notes column (Optional) is a text field (maximum 50 characters) used to store comments about the compounds. The Mark column is used to mark a series of compounds for actions such as deletion. Adding a Compound There are two ways to add a compound: Directly: In the last row, enter the name of the desired compound. The row will change to edit mode, and you may save this new compound with the <ENTER> key or clicking on the pencil icon in the row header. By executing the Add Compound action. Deleting a Compound There are two ways to delete a compound: Directly: Select the compound row and use the <DELETE> key. Mark and Delete: See Delete Marked under actions. Changing the order of a Compound Click on the row header and drag the row to another position. For more information on this, please visit the Frequently Asked Questions section. {i} Compounds Types This is a documentation-only grid. In this grid, you may document the types of the compounds used in the project. If this reaction set becomes part of the library, it allows the chemist to search for reactions based on compound types. For example, if the compounds used in the project are Methane, Ethane, Ethylene and Hydrogen, you may add the types: Alkane for the Methane and Ethane; Alkene type for Ethylene; and Inorganic for Hydrogen. When a compound is imported from the Library, the types associated with these compounds are automatically imported into the project. The {i} Compounds Types grid is organized in two columns: The Type column is the name of the compound type; new types may be added here. The added types will be available for selection in the Compounds Grid. The Notes column is a text field (maximum 50 characters) used to store comments about the types. Top of Topic Actions Add Compound Delete Marked Quick Run Open Solver Add Compound This action is used to add multiple compounds to the project. In the parameters dialog, enter the number of compounds (N) you wish to add, and the compound type. REX then generates compounds with names c1 through cN of the specified type. You may then edit these compounds in the Compounds grid. Delete Marked This action is used to delete more than one compound at the same time. Select the compounds you wish to delete from the compound grid by checking the Mark column for these compounds. Execute the Delete Marked action. Top of Topic See Also: Project Explorer Chemistry Compounds - Properties Catalysts

Compounds

This grid displays the list of compounds with their overall properties which are organized in columns as explained below:

The Compound column denotes the name of the compound. Compounds can be renamed by editing this field. Entering compound names in a chemically meaningful way, such as the IUPAC name, is a good practice. This provides better documentation when sharing projects. Furthermore, if this reaction set becomes part of the REX Library Database, it can aid chemists searching for reactions with certain compounds if realistic names are chosen. In any event, even if you choose to have concise names, you may always rename a compound later, without any impact on the project.
A catalyst that is used in the reaction set should also be added first as a compound, you may later mark it as a catalyst in the Catalyst Node.
The Formula column (Optional) denotes the formula of the compound. It should contain the atomic count of each species. When the atom content is modified in Formula node, the Formula column is automatically filled for the related compounds.
The Type column (Optional) is used to specify the compounds type. The type is chosen from a drop-list of available types within the project. The available types are shown in the Compounds Types grid. Types have to be added first into this grid, before they are available in the drop-list.
The Fragment column is used to mark species that are not full compounds, such as a functional group. For example, we may desire to monitor the number of acid functional groups in the reaction system. When the Fragment field is checked, REX calculates the concentration of this fragment in the reactor. However, this fragment species is not considered when calculating physical properties, such as the densities, volumes or molar fractions for VLE calculations in a multiphase system. By default, this option is not checked.
The Notes column (Optional) is a text field (maximum 50 characters) used to store comments about the compounds.
The Mark column is used to mark a series of compounds for actions such as deletion.

Adding a Compound

There are two ways to add a compound:

Directly: In the last row, enter the name of the desired compound. The row will change to edit mode, and you may save this new compound with the <ENTER> key or clicking on the pencil icon in the row header.
By executing the Add Compound action.

Deleting a Compound

There are two ways to delete a compound:

Directly: Select the compound row and use the <DELETE> key.
Mark and Delete: See Delete Marked under actions.

Changing the order of a Compound

Click on the row header and drag the row to another position.
For more information on this, please visit the Frequently Asked Questions section.

{i} Compounds Types

This is a documentation-only grid. In this grid, you may document the types of the compounds used in the project. If this reaction set becomes part of the library, it allows the chemist to search for reactions based on compound types. For example, if the compounds used in the project are Methane, Ethane, Ethylene and Hydrogen, you may add the types: Alkane for the Methane and Ethane; Alkene type for Ethylene; and Inorganic for Hydrogen. When a compound is imported from the Library, the types associated with these compounds are automatically imported into the project.
The {i} Compounds Types grid is organized in two columns:

The Type column is the name of the compound type; new types may be added here. The added types will be available for selection in the Compounds Grid.
The Notes column is a text field (maximum 50 characters) used to store comments about the types.

Compounds »