Towards a quasiphase transition in the single-file chain of water molecules: Simple lattice model

Maksym Druchok; Volodymyr Krasnov; Taras Krokhmalskii; Tatiana Cardoso e Bufalo; Sergio Martins de Souza; Onofre Rojas; Oleg Derzhko

doi:10.1063/5.0133720

arXiv · 2302.09362

Towards a quasiphase transition in the single-file chain of water molecules: Simple lattice model

Maksym Druchok·Volodymyr Krasnov·Taras Krokhmalskii·Tatiana Cardoso e Bufalo·Sergio Martins de Souza·Onofre Rojas·Oleg Derzhko

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Abstract

Recently, X.Ma et al. [Phys. Rev. Lett. 118, 027402 (2017)] have suggested that water molecules encapsulated in (6,5) single-wall carbon nanotube experience a temperature-induced quasiphase transition around 150 K interpreted as changes in the water dipoles orientation. We discuss further this temperature-driven quasiphase transition performing quantum chemical calculations and molecular dynamics simulations and, most importantly, suggesting a simple lattice model to reproduce the properties of the one-dimensionally confined finite arrays of water molecules. The lattice model takes into account not only the short-range and long-range interactions but also the rotations in a narrow tube and the both ingredients provide an explanation for a temperature-driven orientational ordering of the water molecules, which persists within a relatively wide temperature range.

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Maksym Druchok, Volodymyr Krasnov, Taras Krokhmalskii, Tatiana Cardoso e Bufalo, Sergio Martins de Souza, Onofre Rojas, Oleg Derzhko. 2023-02-18. Towards a quasiphase transition in the single-file chain of water molecules: Simple lattice model. https://doi.org/10.1063/5.0133720

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