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

Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), 51170 Köln, Germany.
The Journal of Chemical Physics (Impact Factor: 3.12). 07/2012; 137(4):044707. DOI: 10.1063/1.4738500
Source: PubMed

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.

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Available from: Jürgen Horbach, Oct 07, 2014
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Questions & Answers about this publication

  • Wan Shou asked a question in Bulk:
    How can I implement the two steps TI scheme?

    Hi, Dr. Benjamin, I am very interested in this TI method, but I have some uncertain parts to apply this method in LAMMPS. In the simulation section, I am not sure if the wall particles are included in the system. During the changing of the wall, the total particle number is maintained or is changing? The TI scheme is well explained, however, for the implement in MD. I wish I could get some suggestion. From bulk sample to system with structureless wall, the wall particles are inserted together with bulk particles (i.e.only by modifying the potential to change the wall) or some bulk particles are replaced by wall particles? In the second step, how to switch off the flat wall and how to switch on the structured wall in simulation?

    Really appreciate if you could give me some suggestion! Thanks!