Unveiling the Face-Dependent Ice Growth Kinetics: Insights from Molecular Dynamics on the Basal and Prism Surfaces

TY - JOUR

T1 - Unveiling the Face-Dependent Ice Growth Kinetics: Insights from Molecular Dynamics on the Basal and Prism Surfaces

AU - Shi, Jihong

AU - Fulford, Maxwell

AU - Salvalaglio, Matteo

AU - Molteni, Carla

N1 - Publisher Copyright: © 2025 Author(s).

PY - 2025/2/7

Y1 - 2025/2/7

N2 - Ice nucleation and growth are critical in many fields, including atmospheric science, cryobiology, and aviation. However, understanding the detailed mechanisms of ice crystal growth remains challenging. In this work, crystallization at the ice/quasi-liquid layer (QLL) interface of the basal and primary prism (prism1) surfaces of hexagonal ice (Ih) was investigated using molecular dynamics simulations across a wide range of temperatures for the TIP4P/Ice model, with comparisons to the mW coarse-grained model. Together with elucidating the temperature-dependent mechanisms of crystallization, face-specific growth rates were systematically estimated. While the prism surface generally exhibits faster growth rates than the basal surface, a temperature-dependent crossover in growth rates between the basal and prism surfaces is observed in TIP4P/Ice simulations, which correlates with crossovers in QLL thickness and properties and with the well-known column to platelets transition in ice-crystal habits at low vapor pressure. This observation helps decode the complex dependence between crystal morphology and temperature in ice crystals.

AB - Ice nucleation and growth are critical in many fields, including atmospheric science, cryobiology, and aviation. However, understanding the detailed mechanisms of ice crystal growth remains challenging. In this work, crystallization at the ice/quasi-liquid layer (QLL) interface of the basal and primary prism (prism1) surfaces of hexagonal ice (Ih) was investigated using molecular dynamics simulations across a wide range of temperatures for the TIP4P/Ice model, with comparisons to the mW coarse-grained model. Together with elucidating the temperature-dependent mechanisms of crystallization, face-specific growth rates were systematically estimated. While the prism surface generally exhibits faster growth rates than the basal surface, a temperature-dependent crossover in growth rates between the basal and prism surfaces is observed in TIP4P/Ice simulations, which correlates with crossovers in QLL thickness and properties and with the well-known column to platelets transition in ice-crystal habits at low vapor pressure. This observation helps decode the complex dependence between crystal morphology and temperature in ice crystals.

UR - http://www.scopus.com/inward/record.url?scp=85217086400&partnerID=8YFLogxK

U2 - 10.1063/5.0240795

DO - 10.1063/5.0240795

M3 - Article

SN - 0021-9606

VL - 162

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 5

M1 - 054714

ER -