ABSTRACT 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.

中文翻译：

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模拟通过具有入口/出口效应的碳纳米管膜的水流

摘要 基于碳纳米管的膜因其传输效率和广泛的应用而受到广泛关注，包括分子筛分和传感。最近，为了获得高传输速率，许多研究都集中在降低膜厚度上。由于其疏水性，膜厚度的减少导致入口/出口效应优于表面效应，特别是对于碳纳米管 (CNT)。然而，实验获得的纳米级流速数据范围很广，在分析这些数据时往往会忽略入口/出口效应。在这项研究中，我们使用分子动力学模拟模拟了通过不同长度和半径的 CNT 的水流速，同时还考虑了入口/出口效应。根据粘度和滑移长度计算，提出了一种水流模型，该模型涵盖了碳纳米管的各种长度和半径。此外，使用入口/出口效应重新评估 CNT 膜的增强因子。这项研究的结果可用于优化设计用于潜在应用（如水过滤）的超高效 CNT 膜。