An improved hybrid continuum-atomistic four-way coupled model for electrokinetics in nanofluidics

Area of Science:

• Multiphysics simulation
• Nanofluidics
• Computational science

Background:

• Electrokinetic transport in nanofluidics is crucial for microfluidic devices.
• Molecular Dynamics (MD) simulations are accurate but computationally expensive for complex geometries.
• Developing efficient simulation methods for nanofluidic systems is essential.

Purpose of the Study:

• To propose an efficient hybrid continuum-atomistic method for studying electrokinetic transport in nanofluidics.
• To validate the proposed model against established simulation techniques.
• To investigate the influence of key electrokinetic parameters on electroosmotic flow.

Main Methods:

• A hybrid continuum-atomistic approach combining MultiPhase Particle-In-Cell (MP-PIC) method, Brownian force, and wall force.
• Simulation of aqueous solutions with immersed ion particles.
• Four-way coupling for interactions between fluid phases and particles.

Main Results:

• The hybrid model demonstrates good agreement with Molecular Dynamics simulations.
• The proposed method is computationally more efficient than MD for complex nanofluidic geometries.
• The study analyzes the impact of channel height, electric field, and ionic concentration on electroosmotic flow.

Conclusions:

• The developed hybrid method is a promising tool for studying electrokinetic phenomena in complex nanofluidic systems.
• This approach offers a computationally feasible alternative to MD simulations.
• The findings provide insights into the control of electroosmotic flow through parameter manipulation.