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The EXP pair-potential system. II. Fluid phase isomorphs.

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This study on the exponentially repulsive EXP pair-potential system found that its structure and dynamics are largely invariant across different densities, confirming isomorph theory predictions. Approximate methods for generating these isomorphs proved effective.

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Area of Science:

  • Computational physics
  • Statistical mechanics
  • Chemical physics

Background:

  • The exponentially repulsive EXP pair-potential system is a model for studying phase behavior.
  • Isomorphism in statistical mechanics suggests that certain thermodynamic states share similar properties.

Purpose of the Study:

  • To investigate isomorphs in the low-temperature gas and liquid phases of the EXP pair-potential system.
  • To compare the effectiveness of different methods for generating isomorphs.

Main Methods:

  • The study generated isomorphs using a small-step method and two direct-isomorph-check methods.
  • Density variations covered one decade, with 230 one percent density changes used to generate isomorphs.
  • Reduced-unit structure and dynamics were analyzed for isomorph invariance.

Main Results:

  • The EXP system exhibits strong virial potential-energy correlations.
  • Reduced-unit structure and dynamics were found to be isomorph invariant to a good approximation.
  • Both approximate methods for generating isomorphs performed well compared to the exact small-step method.

Conclusions:

  • Isomorphism is a robust concept for the EXP pair-potential system across gas and liquid phases.
  • The direct-isomorph-check methods are reliable for generating isomorphs, even with larger density changes.