A Brownian dynamics algorithm for entangled wormlike threads

TL;DR

This paper introduces a hybrid simulation algorithm combining Brownian dynamics and Monte Carlo methods to efficiently model highly entangled semiflexible polymers, specifically long actin filaments, accounting for uncrossability and excluded volume effects.

Contribution

A novel hybrid algorithm that simulates entangled semiflexible polymers with uncrossability constraints, suitable for long actin filament solutions.

Findings

Efficient simulation of uncrossable, highly entangled filaments.

Applicable to long actin filament experimental conditions.

Handles infinitely thin, uncrossable threads effectively.

Abstract

We present a hybrid Brownian dynamics / Monte Carlo algorithm for simulating solutions of highly entangled semiflexible polymers or filaments. The algorithm combines a Brownian dynamics time-stepping approach with an efficient scheme for rejecting moves that cause chains to cross or that lead to excluded volume overlaps. The algorithm allows simulation of the limit of infinitely thin but uncrossable threads, and is suitable for simulating the conditions obtained in experiments on solutions of long actin protein filaments.