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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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Published on: December 4, 2017

Slow dynamics of the high density Gaussian core model.

Atsushi Ikeda1, Kunimasa Miyazaki

  • 1Institute of Physics, University of Tsukuba, Tennodai, Tsukuba, Japan.

The Journal of Chemical Physics
|August 10, 2011
PubMed
Summary

Crystal nucleation and slow dynamics in the Gaussian core model (GCM) were studied at high densities. Results show suppressed nucleation and dynamics aligning with mean-field theory, suggesting GCM is a valuable model for glass transition research.

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Area of Science:

  • Condensed Matter Physics
  • Computational Physics
  • Materials Science

Background:

  • Understanding the glass transition is crucial for materials science and condensed matter physics.
  • The Gaussian core model (GCM) provides a simplified yet relevant system for studying complex phenomena like nucleation and glassy dynamics.
  • Previous studies have explored various models, but a comprehensive analysis of GCM at high densities was lacking.

Purpose of the Study:

  • To numerically investigate crystal nucleation and glassy slow dynamics in the one-component Gaussian core model (GCM) at high densities.
  • To compare simulation results with theoretical predictions, specifically mode-coupling theory (MCT).
  • To determine if GCM exhibits characteristics aligning with mean-field theories of the glass transition.

Main Methods:

  • Employed long molecular dynamics (MD) simulations to study the behavior of the GCM.
  • Analyzed nucleation rates at fixed supercooling across varying densities.
  • Investigated slow dynamics, including particle displacement distributions and intermediate scattering functions.

Main Results:

  • Nucleation rate decreases with increasing density and becomes unobservable at very high densities.
  • The system exhibits slow dynamics characteristic of supercooled fluids near the glass transition point.
  • Simulation results show better agreement with mode-coupling theory (MCT) predictions compared to other numerical models.
  • Weaker violation of the Stokes-Einstein relation and smaller non-Gaussian parameter observed.
  • Hopping effects are strongly suppressed, and large-scale density fluctuations decouple from caging motion.

Conclusions:

  • The Gaussian core model (GCM) at high densities is more amenable to the mean-field picture of the glass transition.
  • This behavior is attributed to the long-ranged nature of the GCM's interaction potential in the high-density regime.
  • GCM serves as a valuable model for understanding glass transitions due to its simplified interactions and observed mean-field-like behavior.