{
  "id": "2307.09965",
  "version": "v1",
  "published": "2023-07-19T13:15:35.000Z",
  "updated": "2023-07-19T13:15:35.000Z",
  "title": "Water adsorption in ultrathin silica nanotubes",
  "authors": [
    "Henrique Musseli Cezar",
    "Caetano Rodrigues Miranda"
  ],
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "Silica (SiO$_2$) nanotubes (NTs) are used in a wide range of applications that go from sensors to nanofluidics. Currently, these NTs can be grown with diameters as small as 3 nm, with walls 1.5 nm thick. Recent experimental advances combined with first-principles calculations suggest that silica NTs could be obtained from a single silica sheet. In this work, we explore the water adsorption in such ultrathin silica NTs using molecular simulation and first-principles calculations. Combining molecular dynamics and density functional theory calculations we obtain putative structures for NTs formed by 10, 12, and 15-membered SiO$_2$ rings. Water adsorption isotherms for these NTs are obtained using Grand Canonical Monte Carlo simulations. Computing the accessible cross-section area ($A_\\text{free}$) for the NTs, we were able to understand how this property correlates with condensation pressures. We found that $A_\\text{free}$ does not necessarily grow with the NT size and that the higher the confinement (smaller $A_\\text{free}$), the larger the condensation pressure.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2023-07-19T13:15:35.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "water adsorption",
      "ultrathin silica nanotubes",
      "first-principles calculations",
      "density functional theory calculations",
      "condensation pressure"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}