{
  "id": "2302.09362",
  "version": "v1",
  "published": "2023-02-18T15:13:37.000Z",
  "updated": "2023-02-18T15:13:37.000Z",
  "title": "Towards a quasiphase transition in the single-file chain of water molecules: Simple lattice model",
  "authors": [
    "Maksym Druchok",
    "Volodymyr Krasnov",
    "Taras Krokhmalskii",
    "Tatiana Cardoso e Bufalo",
    "Sergio Martins de Souza",
    "Onofre Rojas",
    "Oleg Derzhko"
  ],
  "comment": "15 pages, 10 figures",
  "categories": [
    "cond-mat.stat-mech",
    "cond-mat.mes-hall",
    "cond-mat.soft"
  ],
  "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.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2023-02-18T15:13:37.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "simple lattice model",
      "water molecules",
      "single-file chain",
      "performing quantum chemical calculations",
      "transition performing quantum chemical"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 15,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}