Electrokinetic Lattice Boltzmann Solver Coupled to Molecular Dynamics: Application to Polymer Translocation

Area of Science:

• Computational physics and chemistry
• Soft matter physics
• Nanotechnology

Background:

• Simulating systems with disparate spatiotemporal scales is challenging.
• Modeling colloidal particles or polymers in molecular fluids requires integrating different dynamics.

Purpose of the Study:

• To develop a unified theoretical and computational framework for multiscale systems.
• To couple the dynamics of large particles and solvent molecules effectively.

Main Methods:

• Multiscale modeling combining Molecular Dynamics (MD) for slow dynamics and multicomponent Lattice Boltzmann (LB) for fast solvent dynamics.
• Seamless information exchange between MD and LB methods.
• Kinetic multicomponent fluid description for flexibility in charge flow modeling.

Main Results:

• Successfully coupled MD and LB for cohesive system simulation.
• Demonstrated flexibility in modeling charge flow across varying salt concentrations.
• Applied the method to simulate charged polymer translocation through nanopores.

Conclusions:

• The developed multiscale approach offers a powerful tool for complex fluidic systems.
• The method provides a flexible and efficient way to study phenomena like polymer translocation.
• Highlights the advantages and complexities of integrated multiscale simulations.