Why different water models predict different structures under 2D confinement

Dix, James and Lue, Leo and Carbone, Paola (2018) Why different water models predict different structures under 2D confinement. Journal of Computational Chemistry, 39 (25). pp. 2051-2059. ISSN 0192-8651 (https://doi.org/10.1002/jcc.25369)

[thumbnail of Dix-etal-JCC-2018-Why-different-water-models-predict-different-structures-under-2D-confinement]
Preview
 Text. Filename: Dix_etal_JCC_2018_Why_different_water_models_predict_different_structures_under_2D_confinement.pdf
Accepted Author Manuscript
Download (1MB)| Preview

Abstract

Experiments of nanoconfined water between graphene sheets at high pressure suggest that it forms a square ice structure (G. Algara-Siller, et al. Nature, 519 (2015) 443). Molecular dynamics (MD) simulations have been used to attempt to recreate this structure, but there have been discrepancies in the structure formed by the confined water depending on the simulation set-up that was employed and particularly on the choice of water model. Here, using classical molecular dynamics simulations, we have systematically investigated the effect that three different water models (SPC/E, TIP4P/2005 and TIP5P) have on the structure of water confined between two rigid graphene sheets with a 0.9 nm separation. We show that the TIP4P/2005 and the TIP5P water models form a hexagonal AA-stacked structure, whereas the SPC/E model forms a rhombic AB-stacked structure. Our work demonstrates that the formation of these structures is driven by differences in the strength of hydrogen bonds predicted by the three water models, and that the nature of the graphene/water interaction only mildly affects the phase diagram. Considering the available experimental data and first-principle simulations we conclude that, among the models tested, the TIP4P/2005 and TIP5P force fields are for now the most reliable when simulating water under confinement.

ORCID iDs

Dix, James, Lue, Leo ORCID logoORCID: https://orcid.org/0000-0002-4826-5337 and Carbone, Paola;
  • Item type:Article
    ID code:64026
    Dates:
    Date
    Event
    29 October 2018
    Published
    18 September 2018
    Published Online
    11 May 2018
    Accepted
    Notes:This is the pre-peer reviewed version of the following article: Dix, J., Lue, L., & Carbone, P. (2018). Why different water models predict different structures under 2D confinement. Journal of Computational Chemistry , 39(25), 2051-2059., which has been published in final form at https://doi.org/10.1002/jcc.25369. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Strategic Research Themes > Society and Policy
    Depositing user: Pure Administrator
    Date deposited:14 May 2018 09:31
    Last modified:11 Nov 2024 11:59
    URI:https://strathprints.strath.ac.uk/id/eprint/64026
CORE (COnnecting REpositories)