Simulations of Interfaces Between Coexisting Phases: What Do They Tell Us?

  • Kurt Binder


Interfaces between coexisting phases are ubiquitous in the physics and chemistry of condensed matter: Bloch walls in ferromagnets; antiphase domain boundaries in ordered binary (AB) or ternary alloys; the surface of a liquid droplet against its vapor; boundaries between A-rich regions and B-rich regions in fluid binary mixtures, etc. These interfaces control material properties in many ways (e.g., when a fluid polymer mixture is frozen-in to form an amorphous material, the mechanical strength of this macromolecular glass is controlled by the extent that A-polymers are entangled with B-polymers across the interface, etc.). For a detailed understanding of the properties of such interfaces, one must consider their structure from the scale of “chemical bonds” between atoms in the interfacial region up to much larger, mesoscopic, scales (e.g., when one tries to measure a concentration profile across an interface between coexisting phases in a partially unmixed polymer blend by suitable depth profiling methods, typical results for the interfacial width are of the order of 50 nm [1]). So from the point of view of simulations, one deals with a multiscale problem [2].


Binary Mixture Polymer Blend Polymer Mixture Capillary Wave Interfacial Free Energy 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. [1]
    T. Kerle, J. Klein, and K. Binder, “Effects of finite thickness on interfacial widths in confined thin films of coexisting phases”, Eu. Phys. J. B7, 401–410, 1999.Google Scholar
  2. [2]
    K. Binder, “Simulations of interfaces between coexisting phases: multiscale aspects”, In: Multiscale Computational Methods in Chemistry and Physics, pp. 207–220, IOS Press, Amsterdam, 2001.Google Scholar
  3. [3]
    J.S. Rowlinson and B. Widom, “Molecular theory of capillarity”, Clarendon, Oxford, 1982.Google Scholar
  4. [4]
    A. Werner, F. Schmid, M. Mueller, and K. Binder, “Anomalous size-dependence of interfacial profiles between coexisting phases of polymer mixtures in thin film geometry: a Monte Carlo simulation”, J. Chem. Phys., 107, 8175–8188, 1997.CrossRefADSGoogle Scholar
  5. [5]
    K. Binder, “Phase transitions in polymer blends and block copolymer melts: some recent developments”, Adv. Polym. Sci., 112, 181–299, 1994.CrossRefGoogle Scholar
  6. [6]
    A. Werner, F. Schmid, M. Mueller, and K. Binder, “Intrinsic profiles and capillary waves at homopolymer interfaces: a Monte Carlo study”, Phys. Rev. E, 59, 728–738, 1999.CrossRefADSGoogle Scholar
  7. [7]
    J. Alejandre, D.J. Tildesley, and G.A. Chapela, “Molecular dynamics simulation of the orthobaric densities and surface tension of water”, J. Chem. Phys., 102, 4754–4583, 1995.CrossRefGoogle Scholar
  8. [8]
    K. Binder, “Monte Carlo simulations of surfaces and interfaces in materials”, In: A. Gonis, P.A. Turchi, and J. Kudrnovsky (eds.), Stab. Mater., pp. 3–37, Penum, New York, 1996.Google Scholar
  9. [9]
    M. Mueller, K. Binder, and W. Oed, “Structural and thermodynamic properties of interfaces between coexisting phases in polymer blends: a Monte Carlo investigation”, J. Chem. Soc. Faraday Trans., 91, 2369–2379, 1995.CrossRefGoogle Scholar

Copyright information

© Springer 2005

Authors and Affiliations

  • Kurt Binder
    • 1
  1. 1.Institut fuer PhysikJohannes Gutenberg Universitaet MainzMainz

Personalised recommendations