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

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.