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Heterogeneous ice nucleation with TIP4P/Ice: The role of lattice mismatch

M. Camarillo1,2, J. Oller-Iscar2, M. M. Conde2, J. Ramírez2, S. Blazquez1, and E. Sanz1,*

  • *Contact author: esa01@ucm.es
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Phys. Rev. E 114, 045418 – Published 29 October, 2026

DOI: https://doi.org/10.1103/s5l1-b3jm

Abstract

Ice formation, a crucial phase transition for life on Earth, mainly occurs through heterogeneous nucleation on a solid substrate. Despite the importance of this phenomenon, the correlation between the structure of the substrate and its ability to induce ice nucleation remains poorly understood. In this work we use molecular dynamics simulations with an atomistic model of water to investigate how the lattice mismatch affects the ability of the substrate to nucleate ice. To unambiguously quantify the mismatch, we use substrates with a stretched ice structure. We put the substrate in contact with supercooled water and determine the temperature at which ice spontaneously nucleates during the course of the simulations. We find that the nucleation temperature decreases by ∼5–6 K for each percent by which the substrate lattice is stretched relative to that of ice. This trend is similar to that previously obtained with a coarse-grained water model [Camarillo et al., J. Chem. Phys. 160, 134505 (2024)]. The substrate induces a fluctuating network of subcritical icelike clusters from which a spherical-cap-shaped supercritical nucleus eventually emerges stochastically. Using classical nucleation theory, we combine previously reported homogeneous nucleation rates with heterogeneous nucleation rates computed in this work to estimate key heterogeneous nucleation parameters, including the nucleation barrier, the kinetic prefactor, and the contact angle. The latter is consistent with a microscopic visualization of nucleation trajectories, supporting the applicability of classical nucleation theory to describe a microscopic phenomenon such as heterogeneous ice nucleation.

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Outline

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Phys. Rev. E 114, 045418– Published 29 October, 2026
  • Received 29 April 2026
  • Revised 20 August 2026
  • Accepted 24 September 2026
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