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Multiscale dissipative particle dynamics.

Gianni De Fabritiis1, Peter V Coveney, Eirik G Flekkøy

  • 1Centre for Computational Science, Queen Mary, University of London, UK. g.defabritiis@qmul.ac.uk

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|October 11, 2005
PubMed
Summary

This study simplifies the Voronoi-based dissipative particle dynamics (DPD) method for fluid simulation. It offers adaptive mesoscopic modeling by linking molecular details to fluid behavior.

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Area of Science:

  • Computational physics
  • Fluid dynamics
  • Statistical mechanics

Background:

  • Dissipative Particle Dynamics (DPD) is a mesoscopic simulation method.
  • Existing DPD methods may lack adaptivity to varying length scales.
  • Bridging molecular details with mesoscopic fluid behavior is crucial.

Purpose of the Study:

  • To present a simplified kinetic derivation of the multiscale Voronoi-based DPD method.
  • To enhance the adaptivity of DPD to relevant length scales.
  • To explicitly incorporate molecular pair-distribution functions into the DPD framework.

Main Methods:

  • Utilizing Voronoi tessellation for coarse-graining molecular fluid dynamics.
  • Deriving mesoscopic equations of motion for mass, momentum, and energy.

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  • Employing statistical mechanical distribution functions and constitutive relations for stresses and heat fluxes.

    • Main Results:

    • Developed a multiscale Voronoi-based DPD method with simplified kinetic derivation.
    • Achieved adaptive dissipative particles that adjust to problem-specific length scales.
    • Maintained explicit connection to molecular descriptions via pair-distribution functions.

    Conclusions:

    • The presented Voronoi-based DPD method offers an adaptive and accurate approach for fluid simulations.
    • This formulation effectively links mesoscopic hydrodynamics to underlying molecular properties.
    • The method provides fluctuating Navier-Stokes hydrodynamics for solvents.