ATB-UQ / PyThinFilm

GNU General Public License v3.0
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Solvent evaporation acceleration #4

Closed ssande7 closed 2 years ago

ssande7 commented 2 years ago

This adds two options for solvent evaporation simulations.

  1. Accelerate drying by deleting random solvent molecules from within a slab below the surface skin (assumes film grows from the vacuum interface).
  2. Allow smaller initial configurations by inserting slabs of solution whenever the bottom of the surface skin drops below a specified height. Inserted slab can come from either own geometry, or from an auxiliary system.

Also implements handling of multiple solvent molecule types (resolving #3 )

Implementation Notes