Free energy nucleation profiles for the 1000-(dotted line), 2000-(dashed), 3000-(dash-dotted line), and 4000-(straight line) molecules systems.
Snapshot of the critical nucleus. White, fcc-like molecules; black, hcp-like molecules.
Time evolution of the number of solidlike molecules for three adjacent umbrella sampling windows ( decreases from top to bottom) for the 3000-(left), 4000-(middle), and 8000-(right) molecules systems.
Free energy nucleation profile for the 3000-molecules system (local reaction coordinate).
Time evolution of the number of solidlike molecules obtained with two different bias potential for the 3000-molecules system (local reaction coordinate).
Time evolution of the average largest nucleus size (left) and hcp fraction (right) for the three trajectories leading to melting [(a) and (b)] and for the seven trajectories leading to growth [(c) and (d)]. Sets of curves (e) and (f) are enlargements showing the first 200 ps of the sets (c) and (d), respectively.
Time evolution of the average size of the largest nucleus (straight line) and of the fraction of hcp-like molecules (dashed line) for the trajectory leading to growth.
Cumulated histogram of the average hcp fraction against the nucleus size.
Cross sections of the post-critical nucleus corresponding to the trajectory leading to growth. White, fcc-like molecules; black, hcp-like molecules; large spots, three enlarged fcc-like molecules delimiting the initial critical nucleus. Time, (a); 300 ps (b); 450 ps (c); and 500 ps (d). Nucleus size, 854 (a); 2174 (b); 5241 (c); and 7443 (d).
Snapshot of a cross section of the post-critical nucleus (11 498 molecules) obtained at the end of trajectory . White, fcc-like molecules (45%); black, hcp-like molecules (55%).
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