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Updated: May 4, 2026

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Investigating isomorphs with the topological cluster classification.

Alex Malins1, Jens Eggers2, C Patrick Royall3

  • 1Bristol Centre for Complexity Sciences, University of Bristol, Bristol BS8 1TS, United Kingdom.

The Journal of Chemical Physics
|December 24, 2013
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Summary
This summary is machine-generated.

Strongly correlating liquids exhibit identical structure and dynamics along isomorphs. This study finds that favored structures in Lennard-Jones systems are more populated but less stable than in reference systems, despite similar relaxation times.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Isomorphs in strongly correlating liquids link structure and dynamics.
  • Lennard-Jones systems and inverse power law systems are used for comparison.
  • Higher-order correlations are crucial for understanding complex liquid behavior.

Purpose of the Study:

  • Investigate higher-order structural and dynamical correlations along isomorphs.
  • Compare a Lennard-Jones glass former with an inverse power law reference system.
  • Analyze the role of locally favored structures in glass formation.

Main Methods:

  • Topological cluster classification to identify higher-order structures.
  • Analysis of isomorphs in density-temperature plane.
  • Comparison of structural relaxation times and four-point dynamical susceptibility.

Main Results:

  • Bicapped square antiprisms identified as locally favored structures in both systems.
  • Lennard-Jones system shows up to 80% higher population of these structures.
  • Structural relaxation times are nearly identical, but favored structure lifetimes differ.

Conclusions:

  • Locally favored structures play a significant role in glass formation.
  • Discrepancies in structure population and lifetime highlight differences despite similar dynamics.
  • Isomorph theory provides a framework for understanding complex liquid behavior.