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Molecular dynamics simulation study of water transport
in boron nitride nanotube membranes

Authors： WU Jinwen, ZHU Zhihao, KANG Guodong, CAO Yiming

Units： 1. School of Chemistry and Chemical Engineering, Anqing Normal University, Anqing 246133, China; 2. Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

KeyWords： boron nitride; water transport; orientation; molecular dynamics

ClassificationCode：TQ028; O647

year,volume(issue):pagination： 2025,45(5):33-41

Abstract：

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.

Funds：

安徽省教育厅自然科学项目（20230062， 2023AH040071）

AuthorIntro：

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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