Grain boundary premelting of monolayer ices in 2D nano-channels

ABSTRACT

We employ molecular-dynamics (MD) simulations to study grain boundary (GB) premelting in ices confined in two-dimensional hydrophobic nano-channels. Premelting transitions are observed in symmetric tilt GBs in monolayer ices and involve the formation of a premelting band of liquid phase water with a width that grows logarithmically as the melting temperature is approached from below, consistent with the existing theory of GB premelting. The premelted GB is found rough for a broad range of temperature below the melting temperature, the two ice-premelt interfaces bounding the melted GB are engaged with long wave-length parallel coupled fluctuations. Based on current MD simulation study, one may expect GB premelting transitions exist over a wide range of low dimensional phases of confined ice and shows important consequences for crystal growth of low dimensional ices.

GRAPHICAL ABSTRACT

KEYWORDS:

• premelting
• confined water
• grain boundary
• monolayer ice

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

YY and HTL acknowledge Fundamental Research Funds for the Central Universities, funding from the Chinese National Science Foundation [Grant No. 11504110, No. 11874147] and Large Instruments Open Foundation of East China Normal University (ECNU).