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Why different water models predict different structures under 2D confinement
Author(s) -
Dix James,
Lue Leo,
Carbone Paola
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25369
Subject(s) - water model , molecular dynamics , confined water , hydrogen bond , graphene , materials science , work (physics) , phase diagram , chemical physics , phase (matter) , thermodynamics , molecule , computational chemistry , chemistry , nanotechnology , physics , organic chemistry
Experiments of nanoconfined water between graphene sheets at high pressure suggest that it forms a square ice structure (Algara‐Siller et al., Nature, 2015, 519, 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. © 2018 Wiley Periodicals, Inc.