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Thermodynamically consistent fluid particle model for viscoelastic flows.

Marco Ellero1, Pep Español, Eirik G Flekkøy

  • 1Institut für Theoretische Physik, Technische Universität Berlin, D-10623 Berlin, Germany.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|December 20, 2003
PubMed
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A new thermodynamically consistent dissipative particle dynamics model accounts for nonisothermal conditions and molecular elongation. This advanced model incorporates polymer diffusion and connects with existing simulation approaches.

Area of Science:

  • Computational physics
  • Rheology
  • Polymer physics

Background:

  • Dissipative particle dynamics (DPD) is a mesoscopic simulation method.
  • Existing DPD models often lack thermodynamic consistency, especially for nonisothermal systems.
  • Modeling molecular elongation and polymer diffusion within DPD requires advanced formulations.

Purpose of the Study:

  • To develop a thermodynamically consistent viscoelastic dissipative particle dynamics (DPD) model.
  • To enable simulations under nonisothermal conditions.
  • To incorporate polymer diffusion and molecular elongation effects.

Main Methods:

  • Extension of the DPD model with an elastic vector for molecular elongation.
  • Application of the GENERIC (General Equation for Non-Equilibrium Reversible-Irreversible Coupling) formalism.

Related Experiment Videos

  • Derivation of dynamic equations for the extended DPD model.
  • Generalization to include polymer diffusion.
  • Main Results:

    • A thermodynamically consistent DPD model capable of handling nonisothermal situations.
    • Inclusion of molecular elongation via an elastic vector.
    • A generalized model incorporating polymer diffusion.
    • Demonstration of the model's connection to CONNFFESSIT and Brownian configuration field approaches.

    Conclusions:

    • The proposed model provides a robust framework for simulating complex fluid dynamics with viscoelasticity and polymer diffusion.
    • The thermodynamic consistency ensures reliable results across various temperature conditions.
    • The model offers a unified approach, bridging different simulation methodologies.