TY  - JOUR
N1  - © 2025 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(https://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0240795
IS  - 5
VL  - 162
AV  - public
Y1  - 2025/02/07/
TI  - Unveiling the face-dependent ice growth kinetics: Insights from molecular dynamics on the basal and prism surfaces
KW  - Water model
KW  -  Molecular dynamics
KW  -  Coarse-grain model
KW  -  Crystallization
KW  -  Kinetics and dynamics
KW  -  Supercooling
KW  -  Atmospheric science
KW  -  Polymorphism
KW  -  Prisms
KW  -  Surface dynamics
A1  - Shi, Jihong
A1  - Fulford, Maxwell
A1  - Salvalaglio, Matteo
A1  - Molteni, Carla
JF  - The Journal of Chemical Physics
SN  - 0021-9606
PB  - AIP Publishing
UR  - https://doi.org/10.1063/5.0240795
ID  - discovery10204971
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.
ER  -