Determination of the melting temperature of hexagonal ice using Lee-Yang phase transition theory

L Liu and YH Dong and QJ Ye and XZ Li, PHYSICAL REVIEW B, 112, 104102 (2025).

DOI: 10.1103/fr9q-df52

Lee-Yang phase transition theory is a milestone in statistical physics. Its applications in realistic systems, however, had been substantially hindered by availability of practical schemes to calculate the Lee-Yang zeros. In this manuscript, we extend the scheme we have designed earlier Phys. Rev. E 109, 024118 (2024) and report simulation results for the melting temperature (T ) of ice Ih under ambient pressure (p). The enhanced sampling technique is shown to be crucial for accessing Lee- Yang zeros accurately. The real and imaginary parts of the Lee-Yang edges exhibit linear finite-size scaling, yielding an extrapolated melting T of 274.70 K for the mW water potential in the thermodynamic limit. This result agrees quantitatively with prior coexistence simulations, while offering a significant reduction in computational cost: the phase boundary can be determined from a single simulation even when performed distant from actual transition conditions, unlike conventional methods that require multiple simulations scanning T or p. With these, we demonstrate the applicability of Lee-Yang phase transition theory in realistic molecular systems and provide a feasible scheme for high-throughput calculations in determining the phase transition temperature.

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