Simulating wet active polymers by multiparticle collision dynamics

TL;DR

This paper presents a multiparticle collision dynamics simulation method for active polymers, distinguishing between self-propelled and externally actuated monomers, and analyzes their conformational and dynamical behaviors.

Contribution

It introduces a novel MPC simulation scheme for active polymers that accurately captures differences between self-propulsion and external actuation mechanisms.

Findings

Simulation results agree with Brownian dynamics with hydrodynamics.

Dynamic structure factor shows activity-dependent temporal regimes.

Polymer dynamics exhibit persistent diffusion and activity-enhanced internal motion.

Abstract

The conformational and dynamical properties of active Brownian polymers embedded in a fluid depend on the nature of the driving mechanism, e.g., self-propulsion or external actuation of the monomers. Implementations of self-propelled and actuated active Brownian polymers in a multiparticle collision dynamics (MPC) fluid are presented, which capture the distinct differences between the two driving mechanisms. The active force-free nature of self-propelled monomers requires adaptations of the MPC simulation scheme, with its streaming and collision steps, where the monomer self-propulsion velocity has to be omitted in the collision step. Comparison of MPC simulation results for active polymers in dilute solution with results of Brownian dynamics simulations accounting for hydrodynamics via the Rotne-Prager-Yamakawa tensor confirm the suitability of the implementation. The polymer conformational and dynamical properties are analyzed by the static and dynamic structure factor, and the scaling behavior of the latter with respect to the wave-number and time dependence are discussed. The dynamic structure factor displays various activity-induced temporal regimes, depending on the considered wave number, which reflect the persistent diffusive motion of the whole polymer at small wave numbers, and the activity-enhanced internal dynamics at large wave numbers. The obtained simulation results are compared with theoretical predictions.