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Investigation of Finite-Size Effects in the Determination of Interfacial Tensions

In: High Performance Computing in Science and Engineering ‘14

Author

Listed:
  • Fabian Schmitz

    (Johannes Gutenberg-Universität, Institut für Physik)

  • Antonia Statt

    (Graduate School Materials Science in Mainz)

  • Peter Virnau

    (Johannes Gutenberg-Universität, Institut für Physik)

  • Kurt Binder

    (Johannes Gutenberg-Universität, Institut für Physik)

Abstract

The interfacial tension between coexisting phases of a material is an important parameter in the description of many phenomena such as crystallization, and even today its accurate measurement remains difficult. We have studied logarithmic finite-size corrections in the determination of the interfacial tension with large scale Monte Carlo simulations, and have identified several novel contributions which not only depend on the ensemble, but also on the type of the applied boundary conditions. We present results for the Lennard-Jones system and the Ising model, as well as for hard spheres, which are particularly challenging. In the future, these findings will contribute to the understanding and determination of highly accurate interfacial properties with computer simulations, and will be used in the study of nucleation of colloidal crystals. As a first application, we compare the Laplace pressure of a crystalline nucleus surrounded by liquid as obtained from simulations with classical nucleation theory.

Suggested Citation

  • Fabian Schmitz & Antonia Statt & Peter Virnau & Kurt Binder, 2015. "Investigation of Finite-Size Effects in the Determination of Interfacial Tensions," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ‘14, edition 127, pages 5-18, Springer.
    • Handle: RePEc:spr:sprchp:978-3-319-10810-0_1
    DOI: 10.1007/978-3-319-10810-0_1
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