Tetrahedral structure of supercooled water at ambient pressure and its influence on dynamic relaxation: Comparative study of water models

Kuo, Yu Wei; Tang, Ping Han; Wang, Hao; Wu, Ten Ming; Saito, Shinji

doi:10.1016/j.molliq.2021.117269

Cited by 5 publications

(1 citation statement)

References 84 publications

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“…To specify the change in the global structure of the LJ system near the phase transition, we calculated pair entropy S 2 , which is the second order in the n -body expansion of the excess entropy . The explicit definition of S 2 is given as , with k B set to be one. Displayed in Figure b is the temperature variation of pair entropy S 2 calculated with the RDFs shown in Figure a and those at T = 0.62 before and after the structural transition as indicated in Figure .…”

Section: Resultsmentioning

confidence: 97%

Bond Orientational Order Parameters for Classifying Solid-like Clusters in a Lennard-Jones System near Liquid−Solid Transition and at Solid States

Zeng

Hsu

2022

J. Phys. Chem. A

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In this paper, we introduced an order parameter, named the local structure similarity (LSS), to measure the resemblance of a cluster structure in a liquid with respect to a perfect crystal. The LSS is based on a dot product of two bond orientational order complex vectors, with one vector associated with a particle in a liquid and the other vector with a particle in a crystal. The calculation of the LSS should scan the entire space of the Euler angles determined by the two coordinate frames describing individually the liquid and the crystal. The effectiveness of the LSS was examined by solid-like clusters in a Lennard-Jones (LJ) system near its liquid−solid phase transition and at solid states below its melting point, where the thermodynamic states of the LJ system were obtained by simulation annealing. The LSS measure was utilized to scrutinize the fcc-like, hcp-like, and bcc-like clusters classified by criteria based on W 4 and W 6 order parameters. As indicated by our results, the two ways of classification are consistent for fcc-like and hcp-like clusters, which are in a close resemblance to their crystalline counterparts. However, the classification with positive W 6 for bcc-like clusters is inconsistent with the results of the LSS measure, which was confirmed by clusters in a LJ system confined between two parallel slabs of particles in the bcc structure arrangement.

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Section: Resultsmentioning

confidence: 97%

Bond Orientational Order Parameters for Classifying Solid-like Clusters in a Lennard-Jones System near Liquid−Solid Transition and at Solid States

Zeng

Hsu

2022

J. Phys. Chem. A

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Machine learning-generated TIP4P-BGWT model for liquid and supercooled water

Wang

Zheng

Zhang

et al. 2022

Journal of Molecular Liquids

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Viscosity in water from first-principles and deep-neural-network simulations

et al. 2022

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We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory (DFT). In order to cope with the long simulation times necessary to achieve an acceptable statistical accuracy, our ab initio approach is enhanced with deep-neural-network potentials (NNP). This approach is first validated against AIMD results, obtained by using the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional and paying careful attention to crucial, yet often overlooked, aspects of the statistical data analysis. Then, we train a second NNP to a dataset generated from the Strongly Constrained and Appropriately Normed (SCAN) functional. Once the error resulting from the imperfect prediction of the melting line is offset by referring the simulated temperature to the theoretical melting one, our SCAN predictions of the shear viscosity of water are in very good agreement with experiments.

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Tetrahedral structure of supercooled water at ambient pressure and its influence on dynamic relaxation: Comparative study of water models

Cited by 5 publications

References 84 publications

Bond Orientational Order Parameters for Classifying Solid-like Clusters in a Lennard-Jones System near Liquid−Solid Transition and at Solid States

Bond Orientational Order Parameters for Classifying Solid-like Clusters in a Lennard-Jones System near Liquid−Solid Transition and at Solid States

Machine learning-generated TIP4P-BGWT model for liquid and supercooled water

Viscosity in water from first-principles and deep-neural-network simulations

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