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

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Version 2 2025-01-15, 15:37
Version 1 2024-09-25, 14:19
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posted on 2025-01-15, 15:37 authored by Jihong ShiJihong Shi, Matteo SalvalaglioMatteo Salvalaglio, Carla MolteniCarla Molteni

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 interface of the basal and primary prism surfaces of hexagonal ice 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. The simulation and analysis datasets, including the structure, input, trajectory, and analysis files, are deposited here to support this work.

Funding

Support for the UKCP consortium

Engineering and Physical Sciences Research Council

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The UK Car-Parrinello HEC Consortium

Engineering and Physical Sciences Research Council

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The Materials and Molecular Modelling Hub

Engineering and Physical Sciences Research Council

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King's China Scholarship Council PhD studentship

History

Data collection from date

2021/10/01

Data collection to date

2022/10/01

Collection method

Molecular dynamics simulations using LAMMPS Analysis using PLUMED

Language

English

Copyright owner

Molteni, Carla (King's College London); Jihong Shi (King's College London)

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    Faculty of Natural, Mathematical & Engineering Sciences

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