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  Modeling water interactions with graphene and graphite via force fields consistent with experimental contact angles

Carlson, S. R., Schullian, O., Becker, M. R., & Netz, R. R. (2024). Modeling water interactions with graphene and graphite via force fields consistent with experimental contact angles. The Journal of Physical Chemistry Letters, 15(24), 6325-6333. doi:10.1021/acs.jpclett.4c01143.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000F-7961-C Version Permalink: https://hdl.handle.net/21.11116/0000-000F-7962-B
Genre: Journal Article

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 Creators:
Carlson, Shane R., Author
Schullian, Otto1, Author                 
Becker, Maximilian R., Author
Netz, Roland R., Author
Affiliations:
1Peter Fratzl, Biomaterialien, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_1863294              

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 Abstract: Accurate simulation models for water interactions with graphene and graphite are important for nanofluidic applications, but existing force fields produce widely varying contact angles. Our extensive review of the experimental literature reveals extreme variation among reported values of graphene–water contact angles and a clustering of graphite–water contact angles into groups of freshly exfoliated (60° ± 13°) and not-freshly exfoliated graphite surfaces. The carbon–oxygen dispersion energy for a classical force field is optimized with respect to this 60° graphite–water contact angle in the infinite-force-cutoff limit, which in turn yields a contact angle for unsupported graphene of 80°, in agreement with the mean of the experimental results. Interaction force fields for finite cutoffs are also derived. A method for calculating contact angles from pressure tensors of planar equilibrium simulations that is ideally suited to graphite and graphene surfaces is introduced. Our methodology is widely applicable to any liquid-surface combination.

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Language(s): eng - English
 Dates: 2024-06-202024
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1021/acs.jpclett.4c01143
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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 15 (24) Sequence Number: - Start / End Page: 6325 - 6333 Identifier: ISSN: 1948-7185