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A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...
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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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Quantifying structural dynamic heterogeneity in a dense two-dimensional equilibrium liquid.

Tamoghna Das1, Jack F Douglas2

  • 1Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA and Maryland Nanocenter, University of Maryland, College Park, Maryland 20742, USA.

The Journal of Chemical Physics
|October 15, 2018
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Summary
This summary is machine-generated.

Local structural fluctuations in condensed matter reveal distinct particle arrangements. These structures, including hexagonal and pentagonal motifs, exhibit varying diffusion rates, explaining dynamical heterogeneity in soft materials.

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Area of Science:

  • Condensed matter physics
  • Soft materials science
  • Computational physics

Background:

  • Dynamical heterogeneity is observed in various systems like glass-forming liquids and lipid membranes.
  • Understanding the structural basis of this heterogeneity is crucial for materials science.
  • Previous studies identified local structural fluctuations but lacked a direct link to dynamics.

Purpose of the Study:

  • To investigate local structural fluctuations in a model equilibrium fluid.
  • To understand the structural basis of locally heterogeneous dynamics.
  • To provide a conceptual framework for dynamical heterogeneity in soft materials.

Main Methods:

  • Molecular dynamics simulations of a 2D Lennard-Jones fluid.
  • Constant temperature simulations across liquid and crystalline phases.
  • Solid-angle based tessellation to classify particle neighborhoods by symmetry (hexagonal, pentagonal, square).

Main Results:

  • Identified three structural classes: hexagonal, pentagonal, and square symmetries.
  • Pentagonal motifs dominate the liquid phase; hexagonal motifs dominate the solid phase.
  • Finite-size clusters of hexagonal and pentagonal particles form in both phases, with cluster size dependent on density.
  • Particles with different local structures exhibit distinct diffusivities, correlating with local arrangement.

Conclusions:

  • Local particle structure, specifically neighborhood symmetry, is directly linked to particle dynamics.
  • The prevalence and clustering of hexagonal and pentagonal structures influence dynamical heterogeneity.
  • This work offers a new perspective on the structural origins of complex dynamics in condensed matter systems.