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氮化硼纳米通道膜内水传输的分子动力学模拟

作者：吴锦文，朱志豪，康国栋，曹义鸣

单位： 1. 安庆师范大学化学化工学院，安庆 246133； 2. 中国科学院大连化学物理研究所，大连 116023

关键词：氮化硼；水传输；取向；分子动力学

DOI号： 10.16159/j.cnki.issn1007-8924.2025.05.004

分类号： TQ028; O647

出版年,卷(期):页码： 2025,45(5):33-41

摘要：

水资源污染和短缺问题日益严重，研发高效、可持续的膜法水处理技术受到人们的广泛关注。近年来，一维纳米管由于优异的水传输性能成为研究热点。本研究采用分子动力学（MD）模拟方法，从水分子的数量密度、结构和取向等方面探究了不同氮化硼纳米管（BNNTs）中水的传输特性。模拟结果显示，相同条件下，以氮原子作为入口端的锯齿型BNNT（19，0）的水通量最小，水分子在BNNTs内会发生不规则的取向翻转且会通过增大键角来促进传输。其次，在孔径不同的纳米通道内，孔径越小，水分子越需要较大的平均取向角和键角以促进传输。而且在一定条件下，长膜更有利于水传输。温度越高，水分子在入口处堆积越少，从而促进水传输，此外，增大压强，水通量也增大。

Water pollution and scarcity are becoming increasingly severe, driving significant attention to the development of efficient and sustainable membrane-based water treatment technologies. In recent years, one-dimensional nanotubes have emerged as a research hotspot due to their exceptional water transport properties. In this study, molecular dynamics (MD) simulations were employed to investigate the water transport characteristics in different boron nitride nanotubes (BNNTs) by analyzing the number density, structure and orientation of water molecules. The simulation results showed that, under the same conditions, the water flux of the zigzag BNNT (19,0) with nitrogen atoms as the inlet end was the smallest. Water molecules will undergo irregular orientation inversion within BNNTs and promote transport by increasing the bond angle. Furthermore, in nanochannels with different pore sizes, smaller pore diameters required water molecules to adopt larger average orientation angles and bond angles to enhance transport. And under certain conditions, long membranes were more conducive to water transmission. Simulations were conducted over a temperature range of 280 K to 360 K, higher temperatures reduced the accumulation of water molecules at the entrance, thereby enhancing water transport. In addition, increasing the pressure also raised the water flux.

基金项目：

安徽省教育厅自然科学项目（20230062， 2023AH040071）

作者简介：

吴锦文（2000-），女，山西临汾人，硕士研究生，主要研究方向为一维纳米通道内水传输的分子模拟

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