Microsecond-Scale Molecular Dynamics Simulation of Phase Transition of a Bilayer Ice: Kinetic Constraints in Confined Water
Weiduo Zhu, Yiyao Li, Haidi Wang, Zhao Chen, Xiaofeng Liu, Zhongjun Li, Wenhui Zhao, Xiao Cheng Zeng
TL;DR
This paper uses simulations to study how water turns into different types of ice when confined between two surfaces, revealing new insights into the slow and pressure-dependent freezing process.
Contribution
The discovery of a new bilayer penta-hexa ice phase and its unique kinetic behavior in confined water.
Findings
A new bilayer penta-hexa ice (BL-PHI) phase was identified, consisting of interlocked pentagonal and hexagonal rings.
BL-PHI forms slowly at intermediate to high lateral pressures (400 to 900 MPa) and has a much higher diffusion activation energy than other bilayer ice phases.
The transition temperatures of all three bilayer ice phases are pressure-dependent.
Abstract
In this study, we investigate the phase behavior of water confined between two parallel smooth walls by using both classical molecular dynamics (MD) simulations and machine-learned potential (MLP) MD simulations. Particular attention is focused toward the water-to-ice phase transition below the freezing point. Three distinct two-dimensional (2D) bilayer (BL) crystalline ice phases are observed, namely, bilayer hexagonal ice (BL-ice I), bilayer very high-density ice (BL-VHDI), and a newly found bilayer penta-hexa ice (BL-PHI). The latter consists of interlocked pentagonal and hexagonal rings. The transition from liquid to BL-PHI is weakly first-order, and typically, the BL-PHI emerges at intermediate to high lateral pressures (400 to 900 MPa) after microsecond-scale simulations, highlighting its relatively slow formation process. Compared to BL-ice I and BL-VHDI, BL-PHI exhibits much…
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Taxonomy
TopicsMaterial Dynamics and Properties · nanoparticles nucleation surface interactions · Theoretical and Computational Physics