Molecular-Level Understanding of Water Transport Mechanisms in Functionalized Ti3C2TX MXene Membrane-Combined Experimental Approaches.

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL
The Journal of Physical Chemistry B Pub Date : 2025-04-03 Epub Date: 2025-03-25 DOI:10.1021/acs.jpcb.4c08655
Yang He, Guowei Chen, Yiping Zhao, Li Chen
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引用次数: 0

Abstract

The hydrophilicity of two-dimensional (2D) transition-metal carbides, carbonitrides, and nitrides (MXene) nanochannels plays a critical role in water transport during filtration, yet its specific effects on MXene membranes remain inadequately understood. Herein, we systematically investigated water transport through Ti3C2TX MXene nanochannels using molecular dynamics simulations coupled with experimental validation, addressing a significant knowledge gap in MXene-based separation membranes. Our simulations demonstrated that strong interactions between water molecules and hydrophilic nanochannel MXene surfaces (Ti3C2(OH)2 MXene or Ti3C2(NH)2 MXene) facilitated the formation of ordered molecular arrangements, substantially improving water permeability. Conversely, hydrophobic nanochannels (Ti3C2O2 MXene or Ti3C2F2 MXene) exhibited disordered water molecule distributions, leading to reduced permeability. Experimental validation corroborated these simulation results, demonstrating a direct correlation between the hydrophilicity of the Ti3C2TX surface and the water flux. The highly hydrophilic Ti3C2(OH)2 MXenes exhibited water flux maximum, whereas the more hydrophobic Ti3C2F2 MXenes had the lowest water flux. By integrating molecular dynamics simulations with experimental analyses, we gained comprehensive insights into the influence of nanochannel hydrophilicity on water transport mechanisms in MXene membranes. These findings provide critical guidelines for designing high-performance MXene-based membranes for advanced water treatment and separation applications.

功能化Ti3C2TX MXene膜中水传输机制的分子水平理解-结合实验方法。
二维(2D)过渡金属碳化物、碳氮化物和氮化物(MXene)纳米通道的亲水性在过滤过程中的水输送中起着关键作用,但其对MXene膜的具体影响仍未充分了解。本文采用分子动力学模拟和实验验证相结合的方法,系统地研究了水通过Ti3C2TX MXene纳米通道的传输,解决了基于MXene的分离膜的重大知识空白。我们的模拟表明,水分子与亲水纳米通道MXene表面(Ti3C2(OH)2 MXene或Ti3C2(NH)2 MXene)之间的强相互作用促进了有序分子排列的形成,大大提高了水的渗透性。相反,疏水纳米通道(Ti3C2O2 MXene或Ti3C2F2 MXene)表现出无序的水分子分布,导致渗透率降低。实验验证证实了这些模拟结果,表明Ti3C2TX表面的亲水性与水通量之间存在直接的相关性。亲水性强的Ti3C2(OH)2 MXenes的水通量最大,疏水性强的Ti3C2F2 MXenes的水通量最低。通过分子动力学模拟和实验分析相结合,我们全面了解了纳米通道亲水性对MXene膜中水传输机制的影响。这些发现为设计高性能mxene基膜用于高级水处理和分离应用提供了重要指导。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
5.80
自引率
9.10%
发文量
965
审稿时长
1.6 months
期刊介绍: An essential criterion for acceptance of research articles in the journal is that they provide new physical insight. Please refer to the New Physical Insights virtual issue on what constitutes new physical insight. Manuscripts that are essentially reporting data or applications of data are, in general, not suitable for publication in JPC B.
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