Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum...

Area of Science:

• Multiscale modeling
• Computational fluid dynamics
• Nanoscale engineering

Background:

• Hybrid molecular-continuum simulations offer advantages but are complex and limited to single-component systems.
• Existing methods struggle with multicomponent fluid dynamics across diverse length scales.

Purpose of the Study:

• To present a novel hybrid simulation approach for multicomponent hydrodynamic problems.
• To extend particle-based methods to model systems with both finely resolved and coarse-grained regions.
• To enable coupled molecular dynamics (MD) and continuum modeling for miscible binary mixtures.

Main Methods:

• Utilized a multiscale methodology based on smoothed dissipative particle dynamics (SDPD).
• Integrated particle-based descriptions for both molecular dynamics (MD) and continuum subregions.
• Applied the technique to simulate multicomponent systems at equilibrium and under non-equilibrium conditions with concentration gradients.

Main Results:

• Successfully modeled multicomponent hydrodynamic problems spanning multiple length scales.
• Demonstrated the capability for coupled MD and continuum simulations of molecularly miscible binary mixtures.
• Validated the technique through equilibrium and non-equilibrium simulations featuring concentration gradients.

Conclusions:

• The developed hybrid simulation technique effectively models multicomponent hydrodynamic systems.
• This approach overcomes limitations of previous methods, enabling complex nanoscale fluid simulations.
• The validated technique has significant applications in nanoscale engineering and technology.