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Journal of Chemical Physics / Volume 125 / Issue 2 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 125, 024506 (2006); http://dx.doi.org/10.1063/1.2215613 (12 pages)

Static and dynamic critical behavior of a symmetrical binary fluid: A computer simulation

Subir K. Das1, Jürgen Horbach2, Kurt Binder2, Michael E. Fisher1, and Jan V. Sengers1

1Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742
2Institut für Physik, Johannes Gutenberg Universität Mainz, Staudinger Weg 7, 55099 Mainz, Germany

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(Received 7 April 2006; accepted 25 May 2006; published online 14 July 2006)

A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grand-canonical Monte Carlo (SGMC) and molecular dynamics (MD) methods near a liquid-liquid critical temperature Tc. Choosing equal chemical potentials for the two species, the SGMC switches identities (A→B→A) to generate well-equilibrated configurations of the system on the coexistence curve for T<Tc and at the critical concentration, xc = 1/2, for T>Tc. A finite-size scaling analysis of the concentration susceptibility above Tc and of the order parameter below Tc is performed, varying the number of particles from N = 400 to 12 800. The data are fully compatible with the expected critical exponents of the three-dimensional Ising universality class. The equilibrium configurations from the SGMC runs are used as initial states for microcanonical MD runs, from which transport coefficients are extracted. Self-diffusion coefficients are obtained from the Einstein relation, while the interdiffusion coefficient and the shear viscosity are estimated from Green-Kubo expressions. As expected, the self-diffusion constant does not display a detectable critical anomaly. With appropriate finite-size scaling analysis, we show that the simulation data for the shear viscosity and the mutual diffusion constant are quite consistent both with the theoretically predicted behavior, including the critical exponents and amplitudes, and with the most accurate experimental evidence.

© 2006 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. MODEL AND SIMULATION TECHNIQUES
  3. STATIC CRITICAL PROPERTIES
  4. SELF-DIFFUSION COEFFICIENT AND SHEAR VISCOSITY NEAR CRITICALITY
  5. INTERDIFFUSION: FINITE-SIZE SCALING
  6. SUMMARY

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KEYWORDS and PACS

Keywords

liquid mixtures, critical mixtures, liquid-liquid transformations, Monte Carlo methods, liquid theory, molecular dynamics method, chemical interdiffusion, self-diffusion, critical exponents, Lennard-Jones potential, viscosity, chemical potential

PACS

  • 61.20.Ja

    Computer simulation of liquid structure

  • 66.10.C-

    Diffusion and thermal diffusion

  • 66.20.-d

    Viscosity of liquids; diffusive momentum transport

  • 64.60.F-

    Equilibrium properties near critical points, critical exponents

  • 64.70.Ja

    Liquid-liquid transitions

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2215613

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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