Seeding Method for Ice Nucleation under Shear

摘要: Hydrodynamic flow can have complex and far-reaching consequences on the rate of homogenous nucleation. We present a general formalism for calculating nucleation rates simply sheared systems. We derived an extension to conventional Classical Nucleation Theory, explicitly embodying shear rate. Seeded Molecular Dynamics simulations form backbone our approach. The framework be used moderate supercoolings, at which temperatures brute-force methods are practically infeasible. The competing energetic kinetic effects arise naturally from equations. show how theory identify regimes ice behaviour mW water model, unifying disparate trends reported in literature. At each temperature, we define crossover limit $1000-10,000 \ s^{-1}$, beyond increases steadily upto maximum, optimal For $235$, $240$, $255$ $260 K$, range $\approx 10^6-10^7 s^{-1}$. For very high $10^8 is strongly inhibited. Our results indicate that shear-dependent curves non-monotonic dependence temperature.