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Isomorphs in model molecular liquids.

Trond S Ingebrigtsen1, Thomas B Schrøder, Jeppe C Dyre

  • 1DNRF Centre Glass and Time, IMFUFA, Department of Sciences, Roskilde University, Postbox 260, DK-4000 Roskilde, Denmark.

The Journal of Physical Chemistry. B
|January 19, 2012
PubMed
Summary
This summary is machine-generated.

This study extends the concept of isomorphs, curves of invariant properties in phase diagrams, to rigid molecular liquids. It confirms that strongly correlating liquids exhibit good isomorphs, showing invariant thermodynamic and dynamic properties.

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Area of Science:

  • Condensed Matter Physics
  • Statistical Mechanics
  • Computational Chemistry

Background:

  • Isomorphs are phase diagram curves where static and dynamic properties remain invariant in reduced units.
  • Previous work focused on atomic systems; strong correlation (virial/potential energy fluctuations >90% correlated) is key for good isomorphs.
  • This study generalizes isomorphs to liquids of rigid molecules.

Purpose of the Study:

  • To generalize the concept of isomorphs to liquids composed of rigid molecules.
  • To investigate isomorphs in model systems of small rigid molecules.
  • To verify theoretical predictions regarding isomorph invariance and relaxation dynamics.

Main Methods:

  • Studied isomorphs in asymmetric dumbbell, symmetric inverse power-law dumbbell, and Lewis-Wahnström o-terphenyl (OTP) models.
  • Analyzed invariance of isochoric heat capacity, excess entropy, and reduced scattering/distribution functions along isomorphs.
  • Examined relaxation dynamics upon instantaneous temperature and density changes between isomorphic state points.

Main Results:

  • Isochoric heat capacity, excess entropy, and reduced scattering/distribution functions are approximately invariant along isomorphs for all studied models.
  • Instantaneous changes to isomorphic states result in no relaxation, confirming theoretical predictions.
  • The Lewis-Wahnström OTP model exhibits more approximate isomorphs than the asymmetric dumbbell model, correlating with weaker system correlation.
  • Both asymmetric dumbbell and OTP models possess a "master isomorph" in the virial/potential energy phase diagram.

Conclusions:

  • Isomorphs are a valid concept for rigid molecular liquids, particularly in strongly correlating systems.
  • The degree of correlation directly impacts the quality and approximative nature of isomorphs.
  • The identified "master isomorph" provides a universal descriptor for these systems in phase diagrams.