At lower supersaturation, the optimal reaction coordinate for Lennard-Jones droplet nucleation shifts from cluster size alone to include coordination-number moments, and biasing along this coordinate makes infrequent-metadynamics nucleation rates more accurate.
The corresponding energy barriers ∆E(RC) along three different putative RCs are also shown
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Reaction coordinates and rate constants for liquid droplet nucleation: quantifying the interplay between driving force and memory
At lower supersaturation, the optimal reaction coordinate for Lennard-Jones droplet nucleation shifts from cluster size alone to include coordination-number moments, and biasing along this coordinate makes infrequent-metadynamics nucleation rates more accurate.