Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/58002
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

Arquivos associados a este item:
Não existem arquivos associados a este item.


Os itens no repositório estão protegidos por copyright, com todos os direitos reservados, salvo quando é indicado o contrário.