Tunability of Dissipative Particle Dynamics simulations for Excluded Volume and Hydrodynamic Interactions in polymer solutions and Rheological predictions

TL;DR

This paper demonstrates that Dissipative Particle Dynamics (DPD) can be tuned to independently control excluded volume and hydrodynamic interactions in polymer solutions, offering a flexible alternative to Brownian dynamics for rheological predictions.

Contribution

It shows that DPD can be tuned to independently adjust EV and HI, matching the flexibility of Brownian dynamics in polymer rheology simulations.

Findings

DPD can independently tune EV and HI parameters.

DPD rheological predictions agree with Brownian dynamics.

DPD effectively models flow behaviors in polymer solutions.

Abstract

Even though the Dissipative Particle Dynamics (DPD) has shown its worth in a variety of research areas, it has been rarely used for polymer dynamics, particularly in dilute and semi-dilute conditions and under imposed flow fields. For such applications, the most popular technique has been Brownian dynamics (BD), even though the formulation of the same may be complicated for flow in complex geometries, which is straightforward for DPD. This is partly due to the flexibility of BD simulations to mimic any dynamic regime for polymer solutions by independently tuning hydrodynamic interactions (HI) and excluded volume (EV). In this study, we reveal that DPD also offers a similar flexibility and the regimes with respect to dominant EV and HI can be selected as conveniently as BD. This flexibility is achieved by tuning the repulsive interaction parameter of polymer beads and the spring length (which determines the chain resolution). Our results show that the former sets the chain size (and thus, EV) while the latter can be used to set the HI, nearly independently of each other. Thus, any rheological regime of certain level of EV and HI can be attained by appropriately tuning only these two parameters, providing a flexibility of similar levels as BD simulations. We further indicate the suitability of DPD by comparing rheological predictions with equivalent models in BD. For this, we imposed startup uniaxial extensional flows and steady shear flows on the system. Our results indicate the consistency of DPD with BD simulations, which is known to agree well with experiments.