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Título: | Toward a quasiphase transition in the single-file chain of water molecules: simple lattice model |
Palavras-chave: | Quantum chemical calculations Density functional theory Molecular dynamics Lattice models Nanotubes Statistical thermodynamics |
Data do documento: | 2023 |
Editor: | ACS Publishing |
Citação: | DRUCHOK, M. et al. Toward a quasiphase transition in the single-file chain of water molecules: simple lattice model. The Journal of Chemical Physics, [S.l.], v. 158, 2023. |
Resumo: | Recently, 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-dimensional 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 both ingredients provide an explanation for a temperature-driven orientational ordering of the water molecules, which persists within a relatively wide temperature range. |
URI: | https://pubs.aip.org/aip/jcp/article/158/10/104304/2881478/Toward-a-quasiphase-transition-in-the-single-file http://repositorio.ufla.br/jspui/handle/1/58002 |
Aparece nas coleções: | DEX - Artigos publicados em periódicos |
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