RT Journal Article
T1 Molecular dynamics study of nanoconfined TIP4P/2005 water: how confinement and temperature affect diffusion and viscosity
A1 Zaragoza, A.
A1 González, Miguel A.
A1 Joly, L.
A1 López-Montero, Iván
A1 Canales Mayordomo, María Ángeles
A1 Benavides, A. L.
A1 Valeriani, Chantal
AB In the past few decades great effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes and slit pores) due to the multiple technological applications of such systems, ranging from drug delivery to water desalination devices. To our knowledge, neither numerical/ theoretical nor experimental approaches have so far reached a consensual understanding of structural and transport properties of water under these conditions. In this work, we present molecular dynamics simulations of TIP4P/2005 water under different nanoconfinements (slit pores or nanotubes, with two degrees of hydrophobicity) within a wide temperature range. It has been found that water is more structured near the less hydrophobic walls, independently of the confining geometries. Meanwhile, we observe an enhanced diffusion coefficient of water in both hydrophobic nanotubes. Finally, we propose a confined Stokes–Einstein relation to obtain the viscosity from diffusivity, whose result strongly differs from the Green–Kubo expression that has been used in previous works. While viscosity computed with the Green–Kubo formula (applied for anisotropic and confined systems) strongly differs from that of the bulk, viscosity computed with the confined Stokes–Einstein relation is not so much affected by the confinement, independently of its geometry. We discuss the shortcomings of both approaches, which could explain this discrepancy.
PB Royal Society of Chemistry
SN 1463-9076
YR 2019
FD 2019
LK https://hdl.handle.net/20.500.14352/12299
UL https://hdl.handle.net/20.500.14352/12299
LA eng
NO The research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (ERC grant agreement n° 338133)
NO Unión Europea. FP7
NO Ministerio de Economía y Competitividad (MINECO)
NO Ministerio de Ciencia e Innovación (MICINN)
NO Universidad Complutense de Madrid/Banco de Santander
NO CONACYT (México)
DS Docta Complutense
RD 27 abr 2025