Published January 14, 2020 | Version v1
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Temperature Dependence of Homogeneous Nucleation in Ice

  • 1. Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland, and Facoltà di Informatica, Instituto di Scienze Computationali, and National Center for Computational Design and Discovery of Novel Materials MARVEL, Università della Svizzera Italiana, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland
  • 2. Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland, and Facoltà di Informatica, Instituto di Scienze Computationali, and National Center for Computational Design and Discovery of Novel Materials MARVEL, Università della Svizzera Italiana, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland, and Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy

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Description

Ice nucleation is a process of great relevance in physics, chemistry, technology, and environmental sciences; much theoretical effort has been devoted to its understanding, but it still 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 transferable intermolecular potential with 4 points/ice (TIP4P/ice) model, and the features of the critical nucleus of nucleation at the microscopic level are revealed. We have also estimated the ice nucleation rates along with other nucleation parameters at different undercoolings. Our results are in agreement with recent experimental and other theoretical works, and they confirm that nucleation is preceded by a large increase in tetrahedrally coordinated water molecules.

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References

Journal reference
H. Niu, Y.I. Yang, M. Parrinello, Physical Review Letters, 122, 245501 (2019), doi: 10.1103/PhysRevLett.122.245501

Preprint
H. Niu, Y.I. Yang, M. Parrinello, arXiv:1901.10213