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Researchers identified a new "defect propensity" measure to understand molecular movement in supercooled liquids. This method correlates structural defects with faster molecular relaxation, explaining dynamic heterogeneities.

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Area of Science:

  • Condensed Matter Physics
  • Physical Chemistry
  • Materials Science

Background:

  • Supercooled liquids exhibit significant dynamical slowdown without apparent structural changes.
  • Dynamical heterogeneities (DH) involve fast-relaxing molecular clusters, but lack direct correlation with static properties.
  • Existing dynamic propensity and energy-based approaches have limitations in explaining DH.

Purpose of the Study:

  • To define and validate a novel
  • defect propensity
  • measure for supercooled liquids.
  • To correlate this static measure with dynamic properties, particularly DH.
  • To identify structural factors driving molecular mobility and relaxation.

Main Methods:

  • Development of a defect propensity measure based on a new structural index for water defects.
  • Correlation analysis between defect propensity and dynamic propensity.
  • Investigation of time-dependent correlations to assess predictive capabilities.

Main Results:

  • The defect propensity measure shows positive correlations with dynamic propensity.
  • This new measure successfully accounts for the fast-moving molecules within DH clusters.
  • Defect propensity acts as an effective early-time predictor of long-time dynamical heterogeneity.

Conclusions:

  • Structural defects are key to understanding dynamical heterogeneity in supercooled liquids.
  • "Defect propensity" offers a static, predictive measure for molecular dynamics.
  • This approach advances the study of complex liquid dynamics and structural relaxation.