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Published on: January 26, 2016
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Calculation of a solid/liquid surface tension: A methodological study
T Dreher1, C Lemarchand1, L Soulard1
1CEA, DAM, DIF, 91297 Arpajon Cedex, France.
The Journal of Chemical Physics
|January 22, 2018
Summary
This study computed surface tension for graphene and liquid methane interfaces. A statistical approach revealed that solid/liquid interfaces exhibit varying fluid structuration, impacting surface tension values.
Area of Science:
- Materials Science
- Physical Chemistry
- Computational Physics
Background:
- Surface tension is crucial for understanding solid-liquid interfaces.
- Previous studies on fluid/fluid interfaces differ from solid/liquid systems.
- Graphene-liquid methane interfaces present unique structural considerations.
Purpose of the Study:
- To compute the surface tension of a graphene-liquid methane interface.
- To investigate the influence of fluid structuration on surface tension.
- To develop a statistical method for determining reliable surface tension values and uncertainties.
Main Methods:
- Molecular dynamics simulations were employed.
- The Kirkwood-Buff formalism was utilized for calculations.
- A series of simulations with varied initial conditions were performed.
Main Results:
- Solid/liquid interfaces show different first fluid layer structurations compared to fluid/fluid cases.
- A statistical approach yielded a distribution of surface tensions, enabling average value and uncertainty extraction.
- Surface tension was found to be insensitive to potential energy cutoff and long-range corrections.
Conclusions:
- The statistical method provides robust surface tension values for solid-liquid interfaces.
- System size influences the convergence of surface tension distributions.
- The findings challenge previous observations regarding commensurability effects.
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