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Coarse-grained hydrodynamics from correlation functions.

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This study introduces a new method for coarse-grained hydrodynamic modeling using correlation functions from atomistic simulations. This approach accurately recovers spatially varying diffusion coefficients in mesoscopic fluid systems.

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Area of Science:

  • Computational physics
  • Fluid dynamics
  • Statistical mechanics

Background:

  • Mesoscopic fluid systems require accurate modeling techniques.
  • Bridging atomistic and continuum scales is a significant challenge in computational physics.

Purpose of the Study:

  • To develop a formalism for deriving coarse-grained hydrodynamic equations from atomistic simulations.
  • To establish a method for modeling mesoscopic fluid behavior using correlation functions.

Main Methods:

  • Projecting atomistic simulation configurations onto basis functions for continuum hydrodynamic grids.
  • Evaluating equilibrium correlation functions between grid cells from molecular dynamics.
  • Determining the evolution operator for coarse-grained systems using calculated correlation functions.

Main Results:

  • Demonstrated the formalism on a discrete particle simulation of diffusion.
  • Successfully recovered a spatially dependent diffusion coefficient.
  • Validated the use of correlation functions for coarse-graining.

Conclusions:

  • The proposed formalism provides a robust framework for coarse-grained hydrodynamic modeling.
  • Correlation functions are effective for bridging atomistic and mesoscopic scales.
  • This method enables accurate simulation of complex fluid behaviors.