Liquid and Droplet Transport in Brush-Coated Cylindrical Nanochannels: Brush-Assisted Droplet Formation

• Published in: The journal of physical chemistry. B Vol. 125; no. 1; pp. 442 - 449
• Main Authors: Pastorino, C, Müller, M
• Format: Journal Article
• Language: English
• Published: United States 14.01.2021
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/acs.jpcb.0c09189

We study, by coarse-grained molecular dynamics simulations, equilibrium and flow properties of a liquid in cylindrical nanochannels, coated with polymer brushes. The parameters of the interaction potential model confer a chemical incompatibility between brush monomers and liquid particles. First, we study cylindrical channels whose radii are larger than the brush height and a continuous column of liquid forms at the center of the channel. These results are contrasted to the limiting case in which the radius of the cylinder is comparable to the brush height. In this second case, the grafted polymers interact across the channel and "close" it. We observe a train of droplets as the stable liquid morphology. The droplet size is comparable to the cylinder radius. By applying a constant body force onto the liquid, we induce a Poiseuille-like flow and investigate the morphology and flow rate as a function of driving force. Upon increasing the driving force, we encounter a nonequilibrium transition from a closed channel with slowly moving droplets to a flowing liquid thread at the center. The switching between these two states is reversible.