Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory

Area of Science:

• Soft condensed matter physics
• Computational materials science
• Multiscale modeling

Background:

• Simulating complex soft matter systems requires methods that can capture both particle-level and continuum-level behaviors.
• Existing methods like Brownian dynamics and local dynamics have limitations in capturing the full range of phenomena in soft matter.
• Bridging these scales is crucial for understanding relaxation and diffusion processes.

Purpose of the Study:

• To introduce a novel multiscale hybrid particle-field scheme for simulating soft condensed matter.
• To enable adaptive resolution switching between particle-based and field-based dynamics.
• To apply and validate the scheme for studying interfacial broadening kinetics in polymer blends.

Main Methods:

• Development of a hybrid particle-field simulation scheme.
• Implementation of adaptive resolution switching controlled by a tunable function.
• Application to simulate the interfacial broadening of a polymer blend.
• Validation against pure Brownian dynamics and pure local dynamics.

Main Results:

• The hybrid scheme successfully simulates relaxation and diffusion in soft condensed matter.
• Adaptive resolution switching allows for efficient and accurate modeling.
• The method accurately captures the kinetics of interfacial broadening in polymer blends.
• Results are consistent with established simulation techniques.

Conclusions:

• The multiscale hybrid particle-field scheme is a powerful tool for soft condensed matter simulations.
• Adaptive resolution offers computational advantages while maintaining accuracy.
• This method provides a validated approach for studying complex interfacial phenomena.