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Why different water models predict different structures under 2D confinement.

James Dix1, Leo Lue2, Paola Carbone1

  • 1School of Chemical Engineering and Analytical Sciences, University of Manchester, Manchester M13 9PL, United Kingdom.

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|September 19, 2018
PubMed
Summary
This summary is machine-generated.

Molecular dynamics simulations reveal that water confined between graphene sheets forms different ice structures. The TIP4P/2005 and TIP5P models accurately predict hexagonal ice, unlike the SPC/E model.

Keywords:
SPC/ETIP4P/2005TIP5Pconfinementgraphenehydrogen bondmolecular dynamicswater

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Experimental studies suggest nanoconfined water between graphene sheets forms square ice.
  • Molecular dynamics (MD) simulations have yielded conflicting results for confined water structures.
  • Discrepancies in MD simulations are often attributed to the chosen water model.

Purpose of the Study:

  • To systematically investigate the influence of different water models on the structure of nanoconfined water.
  • To compare the SPC/E, TIP4P/2005, and TIP5P water models for simulating water confined between graphene sheets.
  • To understand the driving forces behind the observed structural differences in confined water.

Main Methods:

  • Classical molecular dynamics (MD) simulations were employed.
  • Water was confined between two rigid graphene sheets with a 0.9 nm separation.
  • Three distinct water models (SPC/E, TIP4P/2005, TIP5P) were systematically tested.

Main Results:

  • The TIP4P/2005 and TIP5P models resulted in a hexagonal AA-stacked ice structure.
  • The SPC/E model produced a rhombic AB-stacked ice structure.
  • Differences in predicted hydrogen bond strength primarily drive the structural variations, with graphene/water interactions having a minor effect.

Conclusions:

  • Among the tested models, TIP4P/2005 and TIP5P are the most reliable for simulating water under graphene confinement.
  • The choice of water model significantly impacts the predicted structure of nanoconfined water.
  • Further research should consider these findings when modeling confined water systems.