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Calculation of the interfacial free energy of a fluid at a static wall by Gibbs–Cahn integration
Laird, Brian Bostian Davidchack, Ruslan L.
Laird, Brian Bostian
Davidchack, Ruslan L.
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Abstract
The interface between a fluid and a static wall is a useful model for a chemically heterogeneous solid-liquid interface. In this work, we outline the calculation of the wall-fluid interfacial free energy(γwf) for such systems using molecular simulation combined with adsorptionequations based on Cahn’s extension of the surface thermodynamics of Gibbs. As an example, we integrate such an adsorptionequation to obtain γwf as a function of pressure for a hard-sphere fluid at a hard wall. The results so obtained are shown to be in excellent agreement in both magnitude and precision with previous calculations of this quantity, but are obtained with significantly lower computational effort.
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This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/132/20/10.1063/1.3428383.
Date
2010-05-24
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American Institute of Physics
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Laird, Brian Bostian; Davidchack, Ruslan L. (2010). "Calculation of the interfacial free energy of a fluid at a static wall by Gibbs–Cahn integration." The Journal of Chemical Physics, 132(20):2040101. http://dx.doi.org/10.1063/1.3428383