eprintid: 10204971
rev_number: 7
eprint_status: archive
userid: 699
dir: disk0/10/20/49/71
datestamp: 2025-02-19 08:55:21
lastmod: 2025-02-19 08:55:21
status_changed: 2025-02-19 08:55:21
type: article
metadata_visibility: show
sword_depositor: 699
creators_name: Shi, Jihong
creators_name: Fulford, Maxwell
creators_name: Salvalaglio, Matteo
creators_name: Molteni, Carla
title: Unveiling the face-dependent ice growth kinetics: Insights from molecular dynamics on the basal and prism surfaces
ispublished: pub
divisions: UCL
divisions: B04
divisions: F43
keywords: Water model, Molecular dynamics, Coarse-grain model, Crystallization, Kinetics and dynamics, Supercooling, Atmospheric science, Polymorphism, Prisms, Surface dynamics
note: © 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
abstract: 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.
date: 2025-02-07
date_type: published
publisher: AIP Publishing
official_url: https://doi.org/10.1063/5.0240795
oa_status: green
full_text_type: pub
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_id: 2358817
doi: 10.1063/5.0240795
medium: Print
pii: 3333556
lyricists_name: Salvalaglio, Matteo
lyricists_id: MSALV72
actors_name: Salvalaglio, Matteo
actors_id: MSALV72
actors_role: owner
full_text_status: public
publication: The Journal of Chemical Physics
volume: 162
number: 5
article_number: 054714
event_location: United States
issn: 0021-9606
citation:        Shi, Jihong;    Fulford, Maxwell;    Salvalaglio, Matteo;    Molteni, Carla;      (2025)    Unveiling the face-dependent ice growth kinetics: Insights from molecular dynamics on the basal and prism surfaces.                   The Journal of Chemical Physics , 162  (5)    , Article 054714.  10.1063/5.0240795 <https://doi.org/10.1063/5.0240795>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/10204971/1/054714_1_5.0240795.pdf