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Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and

Josep Bonet Avalos1, Martin Lísal2,3, James P Larentzos4

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|October 28, 2022
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A new method, generalized energy-conserving dissipative particle dynamics with mass transfer (GenDPDE-M), enables isoenergetic mass exchange between mesoparticles. This enhances the GenDPDE framework for complex simulations involving diffusion processes.

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Area of Science:

  • Computational physics
  • Mesoscale modeling
  • Statistical mechanics

Background:

  • Generalized energy-conserving dissipative particle dynamics (GenDPDE) is a mesoscale simulation method.
  • Existing GenDPDE lacks mechanisms for interparticle mass transfer.
  • Simulating systems with diffusion requires accounting for mass exchange.

Purpose of the Study:

  • To extend the GenDPDE framework to incorporate mass transfer between mesoparticles.
  • To develop a theoretical foundation for isoenergetic mass exchange in mesoscale simulations.
  • To introduce the GenDPDE-M method for enhanced simulation flexibility.

Main Methods:

  • Formulation of mass transfer based on mesoscale irreversible thermodynamics.
  • Description of diffusion using linear flux-thermodynamic force relationships.
  • Incorporation of Langevin-like equations for thermodynamic fluctuations.
  • Coupling mass transfer with other particle properties like internal energy.

Main Results:

  • Development of the GenDPDE-M theoretical framework.
  • Derivation of the GenDPDE-M algorithm for simulating mass transfer.
  • Demonstration of isoenergetic mass exchange between mesoparticles.
  • Ensuring conservation of mesoparticle mass during transfer.

Conclusions:

  • The GenDPDE-M method provides a robust framework for simulating diffusion-driven mass transfer at the mesoscale.
  • This extension enhances the applicability of dissipative particle dynamics methods.
  • Part 1 details the theoretical development; Part 2 will focus on practical applications.