Solvent effects on Morphology using COSMO in DMol³

Author: Max Petersen

Description

This script takes the output from growth morphology task in Morphology and recalculates attachment energies (Eatt) using DMol³.

Eatt is defined as follows:

Eatt = (#Atoms in bulk)/(#Atoms in slice)*E_{tot_slice} - E_{tot_bulk}

Recalculating the attachment energies allows you to a) use QM Energies to generate the habit and b) use COSMO to simulate a "static" solvent environment. It could also easily be modified to take a BFDH output and generate more realistic morphologies for inorganic materials.

This script will pick the most relevant (exposed) facets from the Morphology output. Since CPU time rises sharply as more facets are considered, the user can restrict the number of facets to be considered together with a coverage cutoff. This is to avoid calculating many high index facets that contribute little to the overall morphology.

Modules: Materials Visualizer, DMol³

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