An iterative method for hydrodynamic interactions in Brownian dynamics simulations of polymer dynamics

Area of Science:

• Polymer Physics
• Computational Chemistry
• Statistical Mechanics

Background:

• Brownian Dynamics (BD) simulations are crucial for polymer dynamics.
• Calculating hydrodynamic interactions (HI) is computationally expensive, limiting polymer size and concentration.
• Existing approximations for HI have limitations in computational cost or accuracy.

Purpose of the Study:

• To develop a more computationally efficient method for calculating approximate hydrodynamic interactions in BD simulations.
• To enable simulations of larger polymer chains and semidilute solutions.
• To investigate the limitations of the new method for specific polymer structures like ring polymers.

Main Methods:

• An iterative scheme to achieve self-consistency between averaged and simulation hydrodynamic matrices.
• Comparison of the new method with standard BD simulations and polymer theory.
• Analysis of computational scaling and performance for different polymer systems.

Main Results:

• The new method quantitatively captures equilibrium and steady-state polymer dynamics.
• The computationally intensive Brownian noise calculation can be performed less frequently.
• The method demonstrates efficiency gains, reducing the bottleneck of HI calculations.

Conclusions:

• The developed iterative method offers a computationally viable alternative for calculating approximate hydrodynamic interactions.
• This approach facilitates the simulation of complex polymer systems previously limited by computational cost.
• Further investigation into the limitations, particularly for ring polymers, is warranted.