Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study

TL;DR

This study introduces a dissipative particle dynamics simulation method to analyze pressure-driven oligomer flow in nano-channels with complex, polymer-modified walls, revealing flow behavior, structural transitions, and polymer alignment effects.

Contribution

The paper presents a novel simulation approach combining fluid-like walls and reverse flow ideas to model complex nano-channel flows with polymer modifications.

Findings

Non-parabolic velocity profiles due to oligomer inhomogeneities.

Polymer brush transitions from pillar to lamellar structure at flow threshold.

Polymer molecules stretch and align along the flow near pore walls.

Abstract

We develop a simulational methodology allowing for simulation of the pressure-driven flow in the pore with flat and polymer-modified walls. Our approach is based on dissipative particle dynamics and we combine earlier ideas of fluid-like walls and reverse flow. As a test case we consider the oligomer flow through the pore with flat walls and demonstrate good thermostatting qualities of the proposed method. We found the inhomogeneities in both oligomer shape and alignment across the pore leading to a non-parabolic velocity profiles. The method is subsequently applied to a nano-channel decorated with a polymer brush stripes arranged perpendicularly to the flow direction. At certain threshold value of a flow force we find a pillar-to-lamellar morphological transition, which leads to the brush enveloping the pore wall by a relatively smooth layer. At higher flow rates, the flow of oligomer has similar properties as in the case of flat walls, but for the narrower effective pore size. We observe stretching and aligning of the polymer molecules along the flow near the pore walls.