Wall-liquid and wall-crystal interfacial free energies via thermodynamic integration: A molecular dynamics simulation study

Abstract

A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111) orientation are considered. Our approach is based on a thermodynamic integration scheme where first the bulk Lennard-Jones system is reversibly transformed to a state where it interacts with a structureless flat wall. In a second step, the flat structureless wall is reversibly transformed into an atomistic wall with crystalline structure. The dependence of the interfacial free energy on various parameters such as the wall potential, the density and orientation of the wall is investigated. The conditions are indicated under which a Lennard-Jones crystal partially wets a flat wall.

15 pages, 11 figures

References in corpus (3)

• Phase behavior of hard spheres confined between parallel hard plates: Manipulation of colloidal crystal structures by confinement
• Evidence for the role of fluctuations in the thermodynamics of nanoscale drops and the implications in computations of the surface tension
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• Effects of surface interactions on heterogeneous ice nucleation for a monatomic water model
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• Lennard-Jones systems near solid walls: Computing interfacial free energies from molecular simulation methods
• Hard rectangles near curved hard walls: tuning the sign of the Tolman length
• Excess free energy of supercooled liquids at disordered walls
• Free energy cost of forming an interface between a crystal and its frozen version