Homogeneous TIP4P/2005 ice nucleation at low supercooling

Abstract

We present a partial free energy profile for the homogeneous nucleation of ice using an all-atom model of water at low supercooling, at which ice growth dynamics are reasonably accessible to simulation. We demonstrate that the free energy profile is well described by classical nucleation theory, and that the nucleation barrier is entropic in origin. We also estimate to first order the temperature dependence of the interfacial free energy.

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• Effects of surface interactions on heterogeneous ice nucleation for a monatomic water model
• Non-classical nucleation pathways in stacking-disordered crystals
• Crystalline clusters in mW water: stability, growth, and grain boundaries
• Numerical calculation of free-energy barriers for entangled polymer nucleation