Homogeneous nucleation of ice
arXiv:1901.10213 · doi:10.1103/PhysRevLett.122.245501
Abstract
Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research. We shed light on this phenomenon by performing atomistic based simulations. Using metadynamics and a carefully designed set of collective variables, reversible transitions between water and ice are able to be simulated. We find that water freezes into a stacking disordered structure with the all-atom TIP4P/Ice model, and the features of the critical nucleus of nucleation at the microscopic level are revealed. Our results are in agreement with recent experimental and other theoretical works and confirm that nucleation is preceded by a large increase in tetrahedrally coordinated water molecules.
References in corpus (7)
- Canonical sampling through velocity-rescaling
- Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
- Ice structures, patterns, and processes: A view across the ice-fields
- A Variational Approach to Enhanced Sampling and Free Energy Calculations
- Homogeneous ice nucleation evaluated for several water models
- Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water
- Homogeneous Ice Nucleation Rate in Water Droplets