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Cited by 151Material Dynamics and PropertiesNanopore and Nanochannel Transport StudiesLiquid Crystal Research Advancements

Molecular simulation of the transition from liquidlike to solidlike behavior in complex fluids confined to nanoscale gaps

Cui, S. T., Cummings, P. T., Cochran, H. D.·2001·The Journal of Chemical Physics
DOI 10.1063/1.1359736
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Abstract

We report molecular dynamics simulations at ambient temperature and pressure of dodecane films of thickness between three and eight molecular layers confined between mica surfaces. We use an accurate united-atom model for dodecane and an effective interaction between the dodecane and the confining mica surfaces that is consistent with the surface energy of a mica surface. At ambient normal pressure, the strong surface–fluid interaction leads to increased dodecane density as the wall spacing is narrowed, crossing into a density region corresponding to bulk solid when the confined film becomes narrower than six molecular layers. Correspondingly, we observed a dramatic transition from a liquidlike to an ordered, solidlike structure when the confined dodecane film is reduced from seven to six molecular layers, consistent with experimental observation of many orders of magnitude increase in viscosity at the same film thickness. The solidlike structure is characterized by the layering as well as the in-plane orientational order of the dodecane molecules. At an extreme confinement of three molecular layers, the solidlike confined film is able to sustain a nonzero shear stress. These results with realistic models provide an improved understanding of the solidlike behavior observed in surface force apparatus experiments.

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Crossref · 10.1063/1.1359736

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43 of 43 references verified0 citation errors · 0 not checkable

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  • The van der Waals attraction between liquid molecules and the surface results in densification of molecules in the immediate vicinity of the wall relative to bulk fluid.

    “The van der Waals attraction between the molecules and the surface results in a densification of the molecules in the immediate vicinity, within ~ h of the wall (as in Fig. 2), relative to their density in the bulk of the fluid.”

    From Hydration lubrication (2013) · cites this paper as [53]

  • As surfaces approach, the two densified regions overlap (D < 2h), so overall density in the gap is larger than bulk liquid and may exceed that of the solid phase.

    “As the surfaces approach, the two densified regions eventually overlap ( D &lt; 2 h ), so that the overall density in the gap will be larger than that of bulk liquid, and may even exceed that of the solid phase (as shown explicitly in computer simulation studies of alkane liquids [53]).”

    From Hydration lubrication (2013) · cites this paper as [53]

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Authors
Cui, S. T., Cummings, P. T., & Cochran, H. D.
Affiliations
Oak Ridge National Laboratory (US)
ORCID
Cummings, P. T.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2001-04-22
Volume
114
Issue
16
Pages
7189-7195
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.1359736
OpenAlex
W1990257059
Cited by
151
References
43
Citations by year
2026: 3 · 2025: 4 · 2024: 7 · 2023: 5 · 2022: 4 · 2021: 5 · 2020: 5 · 2019: 7 · 2018: 3 · 2017: 7 · 2016: 6 · 2015: 9 · 2014: 6 · 2013: 6 · 2012: 10
FWCI
5.39
Type
journal article
Language
en
Open access
closed
Locations
The Journal of Chemical Physics (publishedVersion)
Topics
  • Physical Sciences › Materials Science › Materials Chemistry › Material Dynamics and Properties
  • Physical Sciences › Engineering › Biomedical Engineering › Nanopore and Nanochannel Transport Studies
  • Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Liquid Crystal Research Advancements
Keywords
n-dodecane, confined liquids, melting, mica surface, nanoconfinement, viscosity, molecular layering, orientational order, shear stress, surface force apparatus, complex fluids

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