Brownian dynamics algorithm for bead-rod semiflexible chain with anisotropic friction

Area of Science:

• Fluid dynamics
• Polymer physics
• Computational methods

Background:

• Semiflexible bead-rod chains model slender filaments in hydrodynamics.
• Existing simulation methods for configuration-independent isotropic friction coefficients have limitations.
• Anisotropic friction is crucial for accurately mimicking filament hydrodynamics.

Purpose of the Study:

• To develop an efficient algorithm for Brownian dynamics simulations of semiflexible bead-rod chains with configuration-dependent anisotropic friction.
• To extend previous algorithms for simulating such models.
• To validate the algorithm's accuracy for equilibrium properties and stress tensor calculations.

Main Methods:

• Developed an efficient algorithm for Brownian dynamics simulations.
• Extended a prior algorithm for configuration-independent isotropic friction.
• Implemented a stochastic algorithm for stress tensor evaluation.

Main Results:

• The new algorithm efficiently simulates semiflexible bead-rod chains with anisotropic friction.
• The algorithm accurately predicts equilibrium properties of the model.
• The stress tensor calculation recovers established results for rigid rods in the stiff chain limit.

Conclusions:

• The developed algorithm provides an efficient and accurate tool for simulating slender filament hydrodynamics using semiflexible bead-rod models.
• This advancement facilitates deeper understanding of polymer dynamics and fluid interactions.
• The method is validated against theoretical predictions for both equilibrium and dynamic properties.