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Updated: Dec 22, 2025

Calibration Procedures for Orthogonal Superposition Rheology
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Non-local viscosity from the Green-Kubo formula.

D Duque-Zumajo1, J A de la Torre1, Pep Español1

  • 1Dept. Física Fundamental, Universidad Nacional de Educación a Distancia, Aptdo. 60141, E-28080 Madrid, Spain.

The Journal of Chemical Physics
|May 10, 2020
PubMed
Summary

Molecular dynamics simulations reveal that a corrected Green-Kubo formula accurately predicts fluid momentum correlations. This method improves upon Mori theory, especially for non-local shear viscosity, offering better accuracy at earlier times.

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Area of Science:

  • Statistical Mechanics
  • Computational Physics
  • Fluid Dynamics

Background:

  • Mori theory, under the Markovian approximation, predicts momentum density correlations using non-local shear viscosity.
  • The Green-Kubo formula is typically used to calculate non-local shear viscosity, but often suffers from a lack of plateau in the running integral.
  • This plateau issue complicates the accurate determination of shear viscosity and subsequent correlation predictions.

Purpose of the Study:

  • To investigate the correlation matrix of the discrete transverse momentum density field in an equilibrium Lennard-Jones fluid using molecular dynamics (MD) simulations.
  • To address the plateau problem in the Green-Kubo integral for non-local shear viscosity.
  • To evaluate the predictive accuracy of a corrected Green-Kubo formula and compare it with traditional approximations.

Main Methods:

  • Performed MD simulations on an unconfined Lennard-Jones fluid at equilibrium.
  • Employed a recently proposed correction to the Green-Kubo formula to resolve the running integral's plateau issue.
  • Calculated the non-local shear viscosity using the corrected formula and applied it to Mori theory's Markovian equation.

Main Results:

  • The corrected Green-Kubo formula successfully yielded an unambiguous value for the non-local shear viscosity.
  • The Markovian equation, incorporating the non-local viscosity, accurately predicted momentum density correlations from approximately 80% initial correlation decay.
  • A local-in-space viscosity approximation showed accuracy only after the correlation decayed to 40% of its initial value.

Conclusions:

  • The corrected Green-Kubo formula effectively overcomes the plateau problem, enabling accurate calculation of non-local shear viscosity.
  • The Markovian equation with non-local viscosity provides superior predictions for momentum density correlations compared to local approximations, especially at earlier times.
  • This approach enhances the predictive capability of theoretical models for fluid dynamics based on equilibrium simulations.