Modeling Water Flow Through Carbon Nanotube Membranes with Entrance/Exit Effects

ME Suk and NR Aluru, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 21, 247-262 (2017).

DOI: 10.1080/15567265.2017.1355949

Carbon nanotube-based membranes have gained significant attention due to their transport efficiency and wide range of applications, including molecular sieving and sensing. Recently, in order to attain high transport rates, many studies have focused on reducing membrane thickness. A reduction in membrane thickness results in the dominance of entrance/exit effects over surface effects, particularly for carbon nanotubes (CNTs), due to their hydrophobicity. However, experimentally obtained nanoscale flow rate data span a wide range, and entrance/exit effects are often neglected when analyzing these data. In this study, we modeled the water flow rate through various lengths and radii of CNTs using molecular dynamics simulations while also taking entrance/exit effects into consideration. Based on viscosity and slip length calculations, a water flow model is proposed that covers various lengths and radii of CNTs. Moreover, the enhancement factor of CNT membranes is reassessed using entrance/exit effects. The results of this study can be used for the optimal design of ultraefficient CNT membranes for potential applications such as water filtration.

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