Estimating fluid-solid interfacial free energies for wettabilities: A review of molecular simulation methods
YF Yang and AKN Nair and SY Sun and D Lau, ADVANCES IN COLLOID AND INTERFACE SCIENCE, 341, 103482 (2025).
DOI: 10.1016/j.cis.2025.103482
Fluid-solid interfacial free energy (IFE) is a fundamental parameter
influencing wetting behaviors, which play a crucial role across a broad
range of industrial applications. Obtaining reliable data for fluid-
solid IFE remains challenging with experimental and semi-empirical
methods, and the applicability of first-principle theoretical methods is
constrained by a lack of accessible computational tools. In recent
years, a variety of molecular simulation methods have been developed for
determining the fluid-solid IFE. This review provides a comprehensive
summary and critical evaluation of these techniques. The developments,
fundamental principles, and implementations of various simulation
methods are presented from mechanical routes, such as the contact angle
approach, the technique using Bakker's equation, and the Wilhelmy
simulation method, as well as thermodynamic routes, including the
cleaving wall method, the Frenkel-Ladd technique, and the test-
volume/area methods. These approaches can be applied to compute various
fluid-solid interfacial properties, including IFE, relative IFE, surface
stress, and superficial tension, although these properties are often
used without differentiation in the literature. Additionally, selected
applications of these methods are reviewed to provide insight into the
behavior of fluid-solid interfacial energies in diverse systems. We also
illustrate two interpretations of the fluid-solid IFE based on the
theory of Navascue
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