School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USA.
Phys Rev Lett. 2014 Jan 31;112(4):048301. doi: 10.1103/PhysRevLett.112.048301. Epub 2014 Jan 28.
The nucleation kinetics of the rotator phase in hard cuboctahedra, truncated octahedra, and rhombic dodecahedra is simulated via a combination of forward flux sampling and umbrella sampling. For comparable degrees of supersaturation, the polyhedra are found to have significantly lower free-energy barriers and faster nucleation rates than hard spheres. This difference primarily stems from localized orientational ordering, which steers polyhedral particles to pack more efficiently. Orientational order hence fosters here the growth of orientationally disordered nuclei.
通过正向通量采样和伞状采样的组合，模拟了硬立方八面体、截角八面体和菱形十二面体的旋转相成核动力学。在可比的过饱和度下，多面体的自由能势垒和成核速率明显低于硬球。这种差异主要源于局部取向有序，它促使多面体颗粒更有效地堆积。因此，取向有序促进了无序核的生长。
