Supersaturation Profile

Supersaturation

• Do you want an excess supersaturation of any component?: "no" means that the supersaturation of every molecule, ion or tile is the same. "yes" allows different molecules, ions or tiles to have different supersaturations to each other. In this case an extra tab [Excess Supersaturation] appears for entering these different excesses.
• Supersaturation mode?: There are 7 different profiles for how the supersaturation varies during the simulation depicted by the figures. They consist of periods of constant supersaturation and periods when the system moves towards equilibrium.

Mode n

• ∆µ₁ [kcal/mol]?: All modes signifying the starting driving force.
• ∆µ₂ [kcal/mol]?: Modes 4, 5, 6 and 7.  Driving force during a second period of constant supersaturation.
• ∆µ₃ [kcal/mol]?: Mode 7. Driving force during a third period of constant supersaturation.
• Number of iterations to equilibrate? Delta Ie: Modes 1, 3, 4 and 6. Approximately the number of iterations over which the system attains equilibrium.
• Iterations at end of first delta mu period? (I₁): Modes 3, 4, 5, 6 and 7. Number of iterations at the end of the first period of constant driving force.
• Iterations at end of second delta mu period? (I₂): Modes 4, 6 and 7. Number of iterations at the end of the second period of constant driving force.