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Tile Options
Tile settings
- Do you want all Qn scaling to be the same?: if "yes" is checked then there is no distinction between the condensation crystallisation energies going between a Qn structure and a Qn+1 structure. For a closed cage system, such as LTA, where each vertex has only one degree of condensation missing at the surface this is irrelevant but it is important for non-closed cage systems, such as MFI for example. If "no" is checked then the appropriate scalings can be entered below.
- Do you want scaling for all tiles to be the same?: if "yes" is checked then the condensation energy for all cages are the same. If "no" is checked then different tiles can have different condensation energies and these can be entered below as scalings.
- Baseline energy separation without scaling? [kcal/mol]: if the answer to the previous question is "yes" the the condensation energy for all tiles is entered here. If the answer to the previous question is "no" then condensation energies for each tile will be the base energy multiplied by the scaling below. In this case it is easiest to enter a value of 1.0 kcal/mol then the scalings will be the energy of condensation.
Scalings
- What is the energy scaling for vertex of type Qn?: this question is only asked if the answer to "Do you want all Qn scaling to be the same?" is "no" AND there exists tiles with Qn sites more-than-one less than the maximum Qn for that vertex. The value should be more or less than 1.0 depending on whether you wish this particular Qn to be treated differently to the site with Qn one less than the maximum Qn. There may be more than one of these questions to answer.
- What is the energy scaling for tile t-xxx?: this question is only asked if the answer to "Do you want scaling for all tiles to be the same?". The value should be more or less than 1.0 depending on whether you wish the energy for tile t-xxx to be more or less than the "Baseline energy separation without scaling? (kcal/mol)" set above.