Understanding anisotropic growth behavior of hexagonal ice on a molecular scale: A molecular dynamics simulation study

Myungjoo Seo, Eunseon Jang, Kyeongjin Kim, Saehyun Choi, Jun Soo Kim

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Although distinct growth behaviors on different faces of hexagonal ice have long been suggested, their understanding on a molecular scale has been hampered due to experimental difficulties near interfaces. We present a molecular dynamics simulation study to unravel the molecular origin of anisotropy in the growth kinetics of hexagonal ice by visualizing the formation of transient water structures in the growing ice interface. During ice growth, the formation of transient structures and their rearrangement to the final ice configuration are observed irrespective of growth direction. However, we find that their structure and duration differ significantly depending on growth direction. In the direction perpendicular to the basal face of hexagonal ice along which growth occurs most slowly, a two-dimensional transient structure, which is formed by competing hexagonal and cubic arrangements within the same layer, persists for a significant period of time, contrasted with short-lived transient structures in other directions. This observation of such transient water structures and their rearrangement during ice growth provides a clear explanation of different growth rates on each face of hexagonal ice on a molecular scale.

Original languageEnglish
Article number154503
JournalJournal of Chemical Physics
Issue number15
StatePublished - 21 Oct 2012

Bibliographical note

Funding Information:
This research was supported by the National Research Foundation of Korea (NRF) under Grant Nos. NRF-2011-0024621 and NRF-2011-220-C00030, and also by the Ewha Global Top 5 Grant 2011 of Ewha Womans University. This research was performed using the computing resources of the KISTI supercomputing center (KSC-2012-C1-02).


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