Partial Concentration Calculation Panel

Calculate the concentration of the various molecules in a periodic structure. The volume used is that of the periodic box.

To open this panel: click the Tasks button and browse to Materials → Tools → Partial Concentration Calculation.

The following licenses are required to use this panel: MS Maestro

  • Features

Partial Concentration Calculation Panel Features

Input structure option menu

Choose the structure source for the concentration calculation.

  • Workspace (included entry)—Use the entry that is currently included in the Workspace. Only one entry must be included in the Workspace. When this option is selected, a Load button is displayed to the right.
Open Project Table button

Open the Project Table panel, so you can include the entry for the structure source.

Information area

This area displays messages about the number of structures in the Workspace, which should be 1, and the number of molecules found. When there is only one periodic structure in the Workspace, the volume is reported (in nm3) instead of the number of structures.

Concentration table

The molecules are listed in the table by molecular formula. The concentration is reported as the partial density in g/L and the molarity (mol dm-3). If you select a row, a representative molecule is highlighted in the Workspace.

Store Concentration button

Store the concentration values as entry properties for the structure in the Workspace. The property names include the formula and the concentration type.

Reset button

Reset the panel to its default settings.