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Journal of Chemical Physics / Volume 123 / Issue 3 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 123, 034505 (2005); http://dx.doi.org/10.1063/1.1955529 (10 pages)

Phase and interface behaviors in type-I and type-V Lennard-Jones mixtures: Theory and simulations

Andrés Mejía1, Josep C. Pàmies1, Daniel Duque1, Hugo Segura2, and Lourdes F. Vega1

1Institut de Ciència de Materials de Barcelona Consejo Superior de Investigaciones Científicas (ICMAB-CSIC), Campus de la Universitat Autónoma de Barcelona, 08193 Bellaterra, Barcelona, Spain
2Departamento de Ingeniería Química, Universidad de Concepción, POB-C Concepción, Chile

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(Received 11 April 2005; accepted 26 May 2005; published online 25 July 2005)

Density gradient theory (DGT) and molecular-dynamics (MD) simulations have been used to predict subcritical phase and interface behaviors in type-I and type-V equal-size Lennard-Jones mixtures. Type-I mixtures exhibit a continuum critical line connecting their pure critical components, which implies that their subcritical phase equilibria are gas liquid. Type-V mixtures are characterized by two critical lines and a heteroazeotropic line. One of the two critical lines begins at the more volatile pure component critical point up to an upper critical end point and the other one comes from the less volatile pure component critical point ending at a lower critical end point. The heteroazeotropic line connects both critical end points and is characterized by gas-liquid-liquid equilibria. Therefore, subcritical states of this type exhibit gas-liquid and gas-liquid-liquid equilibria. In order to obtain a correct characterization of the phase and interface behaviors of these types of mixtures and to directly compare DGT and MD results, the global phase diagram of equal-size Lennard-Jones mixtures has been used to define the molecular parameters of these mixtures. According to our results, DGT and MD are two complementary methodologies able to obtain a complete and simultaneous prediction of phase equilibria and their interfacial properties. For the type of mixtures analyzed here, both approaches have shown excellent agreement in their phase equilibrium and interface properties in the full concentration range.

© 2005 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODOLOGY
    1. Global phase diagram
    2. Density gradient theory
    3. Simulations details
  3. RESULTS AND DISCUSSION
    1. Type-I mixture
    2. Type-V mixture
      1. Gas-liquid equilibrium for type-V mixture
      2. Gas-liquid-liquid equilibrium for type-V mixture
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

molecular dynamics method, gradient methods, Lennard-Jones potential, liquid theory, interface phenomena, mixtures, phase equilibrium, critical points, phase diagrams

PACS

  • 61.20.Ja

    Computer simulation of liquid structure

  • 64.60.F-

    Equilibrium properties near critical points, critical exponents

  • 64.75.-g

    Phase equilibria

  • 68.03.-g

    Gas-liquid and vacuum-liquid interfaces

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1955529

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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