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Evolution of Staircase Structures in Diffusive Convection
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Structure, thermodynamics, and position-dependent diffusivity in fluids with sinusoidal density variations.

Jonathan A Bollinger1, Avni Jain, Thomas M Truskett

  • 1McKetta Department of Chemical Engineering, University of Texas at Austin , Austin, Texas 78712, United States.

Langmuir : the ACS Journal of Surfaces and Colloids
|July 3, 2014
PubMed
Summary
This summary is machine-generated.

Density variations impact hard-sphere fluids and water dynamics. Shorter density scales disrupt bulk-like properties, revealing new correlations between local structure and particle movement.

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Area of Science:

  • Computational physics and physical chemistry.
  • Statistical mechanics and condensed matter physics.

Background:

  • Understanding how density variations affect fluid properties is crucial for materials science and physical chemistry.
  • Previous studies often assumed homogeneous density, limiting insights into real-world, inhomogeneous systems.

Purpose of the Study:

  • To investigate the thermodynamic and dynamic consequences of inhomogeneous density profiles in hard-sphere fluids and supercooled water.
  • To systematically analyze the influence of varying inhomogeneity length scales on fluid behavior.

Main Methods:

  • Employed molecular dynamics simulations and a stochastic method based on the Fokker-Planck equation.
  • Utilized sinusoidal density profiles of various wavelengths to model inhomogeneity.
  • Analyzed both hard-sphere fluid and supercooled liquid water systems.

Main Results:

  • Observed bulk-like thermodynamic and dynamic properties for long-wavelength density profiles.
  • Identified a crossover in behavior as density variations approached particle diameter scale, altering structure-dynamics correlations.
  • Found coupled average diffusivities correlating with available insertion volume, irrespective of wavelength.

Conclusions:

  • Inhomogeneous density profiles significantly alter fluid properties, especially when variations are on the scale of particle diameters.
  • A reliable static predictor for position-dependent dynamics in inhomogeneous fluids remains elusive.
  • The findings highlight the complex interplay between local structure, thermodynamics, and dynamics in non-uniform systems.