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Hydrogen Polarity of Interfacial Water Regulates Heterogeneous Ice Nucleation

Abstract

Using all-atomic molecular dynamics(MD) simulations, we show that various substrates could induce interfacial water (IW) to form the same ice-like oxygen lattice but different hydrogen polarity order, and regulate the heterogeneous ice nucleation on the IWs. We develop an efficient MD method to probe the shape, structure of ice nuclei and the corresponding supercooling temperatures. We find that the polarization of hydrogens in IW increases the surface tension between the ice nucleus and the IW, thus lifts the free energy barrier of heterogeneous ice nucleation. The results show that not only the oxygen lattice order but the hydrogen disorder of IW on substrates are required to effectively facilitate the freezing of atop water.

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Publication details

The article was received on 02 Sep 2019, accepted on 21 Nov 2019 and first published on 22 Nov 2019


Article type: Paper
DOI: 10.1039/C9CP04867G
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Hydrogen Polarity of Interfacial Water Regulates Heterogeneous Ice Nucleation

    M. Shao, C. Zhang, C. Qi, C. Wang, J. Wang, F. Ye and X. Zhou, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP04867G

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