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The most interesting step of condensation is the cluster formation up to thecritical size. In a closed system, this is an instationary process, as thevapour is depleted by the emerging liquid phase. This imposes a limitation ondirect molecular dynamics (MD) simulation of nucleation by affecting theproperties of the vapour to a significant extent so that the nucleation ratevaries over simulation time. Grand canonical MD with McDonald's daemon isdiscussed in the present contribution and applied for sampling both nucleationkinetics and steady-state properties of a supersaturated vapour.  The idea behind that approach is to simulate the production of clusters up toa given size for a specified supersaturation. In that way, nucleation isstudied by a steady-state simulation. A series of simulations is conducted forthe truncated and shifted Lennard-Jones fluid which accurately describes thefluid phase coexistence of noble gases and methane. The classical nucleationtheory is found to overestimate the free energy of cluster formation and todeviate by two orders of magnitude from the nucleation rate below the triplepoint at high supersaturations.

Steady-state molecular dynamics simulation of vapour to liquid nucleation with McDonald's daemon