dc.contributor.author | Zubeltzu Sesé, Jon | |
dc.contributor.author | Artacho Cortés, Emilio | |
dc.date.accessioned | 2024-02-08T18:35:47Z | |
dc.date.available | 2024-02-08T18:35:47Z | |
dc.date.issued | 2017-11-21 | |
dc.identifier.citation | Journal of Chemical Physics 147(19) : (2017) // Article ID 194509 | |
dc.identifier.issn | 1089-7690 | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/10810/65827 | |
dc.description.abstract | [EN] Water confined to nanoscale widths in two dimensions between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining materials. In this work, we study the response of such nanoconfined water to the imposition of a periodicity in the confinement by means of computer simulations, both using empirical potentials and from first-principles. For that we propose a periodic confining potential emulating the atomistic oscillation of the confining walls, which allows varying the lattice parameter and amplitude of the oscillation. We do it for a triangular lattice, with several values of the lattice parameter: one which is ideal for commensuration with layers of Ih ice and other values that would correspond to more realistic substrates. For the former, the phase diagram shows an overall rise of the melting temperature. The liquid maintains a bi-layer triangular structure, however, despite the fact that it is not favoured by the external periodicity. The first-principles liquid is significantly affected by the modulation in its layering and stacking even at relatively small amplitudes of the confinement modulation. Beyond some critical modulation amplitude, the hexatic phase present in flat confinement is replaced by a trilayer crystalline phase unlike any of the phases encountered for flat confinement. For more realistic lattice parameters, the liquid does not display higher tendency to freeze, but it clearly shows inhomogeneous behaviour as the strength of the rugosity increases. In spite of this expected inhomogeneity, the structural and dynamical response of the liquid is surprisingly insensitive to the external modulation. Although the first-principles calculations give a more triangular liquid than the one observed with empirical potentials (TIP4P/2005), both agree remarkably well for the main conclusions of the study. | es_ES |
dc.description.sponsorship | This work was partly funded by Grant Nos. FIS2012-
37549-C05 and FIS2015-64886-C5-1-P of the Spanish Ministerio de Economa, Industria y Competitividad, and Exp.97/14 (Wet Nanoscopy) from the Programa Red Guipuzcoanade Ciencia, Tecnología e Innovación, Diputación Foral de Gipuzkoa. We thank Jose M. Soler and Fabiano Corsetti for useful discussions. The calculations were performed on the Arina HPC cluster (Universidad del Pa´ıs Vasco/Euskal Herriko
Unibertsitatea, Spain) and MareNostrum (Barcelona Supercomputing Center). SGIker (UPV/EHU, MICINN, GV/EJ, ERDF, and ESF) support is gratefully acknowledged. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | AIP | |
dc.relation | info:eu-repo/grantAgreement/MINECO/FIS2012-37549-C05 | |
dc.relation | info:eu-repo/grantAgreement/MINECO/FIS2015-64886-C5-1-P | |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.subject | water model | es_ES |
dc.subject | molecular dynamics | es_ES |
dc.subject | first-principle calculations | es_ES |
dc.subject | force field | es_ES |
dc.subject | phase transitions | es_ES |
dc.title | Simulations of water nano-confined between corrugated planes | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2017 Author(s) published by AIP | |
dc.relation.publisherversion | https://pubs.aip.org/aip/jcp/article/147/19/194509/195800/ | |
dc.identifier.doi | 10.1063/1.5011468 | |
dc.departamentoes | Física Aplicada | |
dc.departamentoeu | Fisika Aplikatua | |