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

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.

Universal shape characteristics for the mesoscopic polymer chain via dissipative particle dynamics

“…(see, e.g. [29,30,31,32]). Macromolecular shape plays an important role in all of the above mentioned problems.…”

“…The benefit of this approach is that it provides the means to study a number of important problems related to the microphase separation of amphi-and polyphilic molecules, selfassembly, adsorption, etc (see, e.g. [29][30][31][32]). Macromolecular shape plays an important role in all of the above-mentioned problems.…”