Effect of surface grafting on the oil–water mixture passing through a nanoslit: a molecular dynamics simulation study

IF 23.2 2区 材料科学 Q1 MATERIALS SCIENCE, COMPOSITES Advanced Composites and Hybrid Materials Pub Date : 2024-11-08 DOI:10.1007/s42114-024-01055-6
Wende Tian, Yanwei Wang, Zhexenbek Toktarbay
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Abstract

Graphene oxide-based membranes hold great promise in composite materials for applications such as wastewater treatment and oil–water separation. In this study, classical molecular dynamics simulations were employed to investigate the separation of water from an oil–water mixture using a two-layer graphene oxide membrane. The effects of random and stripe-like grafting patterns on penetration efficiency were explored, focusing on varying grafting densities. The results show that increasing grafting density reduces permeability of both oil and water molecules, highlighting the critical role of surface functionalization in membrane design. Notably, the stripe grafting pattern significantly enhances penetration efficiency by optimizing steric interactions around the nanoslit. These findings contribute to the development of nanocomposite materials and surface modification techniques, offering insights into the design of membranes with high performance for oil–water separation. Understanding relationship between grafting density, surface patterning, and membrane performance is crucial for advancing hybrid materials that address industrial challenges such as wastewater treatment and oil spill remediation. The insights gained from this study can be further refined by exploring different functional groups and surface modifications, broadening the applications of these membranes in industrial separation processes.

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表面接枝对通过纳米光斑的油水混合物的影响:分子动力学模拟研究
基于氧化石墨烯的膜在废水处理和油水分离等应用领域的复合材料中大有可为。本研究采用经典分子动力学模拟研究了使用双层氧化石墨烯膜从油水混合物中分离水的过程。研究重点是不同接枝密度下随机和条纹状接枝模式对渗透效率的影响。结果表明,接枝密度的增加会降低油分子和水分子的渗透性,这凸显了表面功能化在膜设计中的关键作用。值得注意的是,条纹接枝模式通过优化纳米涂层周围的立体相互作用,显著提高了渗透效率。这些发现有助于开发纳米复合材料和表面改性技术,为设计高性能的油水分离膜提供了启示。了解接枝密度、表面图案化和膜性能之间的关系,对于推动混合材料的发展、应对废水处理和溢油修复等工业挑战至关重要。通过探索不同的官能团和表面改性,可以进一步完善本研究获得的见解,从而拓宽这些膜在工业分离过程中的应用。
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来源期刊
CiteScore
26.00
自引率
21.40%
发文量
185
期刊介绍: Advanced Composites and Hybrid Materials is a leading international journal that promotes interdisciplinary collaboration among materials scientists, engineers, chemists, biologists, and physicists working on composites, including nanocomposites. Our aim is to facilitate rapid scientific communication in this field. The journal publishes high-quality research on various aspects of composite materials, including materials design, surface and interface science/engineering, manufacturing, structure control, property design, device fabrication, and other applications. We also welcome simulation and modeling studies that are relevant to composites. Additionally, papers focusing on the relationship between fillers and the matrix are of particular interest. Our scope includes polymer, metal, and ceramic matrices, with a special emphasis on reviews and meta-analyses related to materials selection. We cover a wide range of topics, including transport properties, strategies for controlling interfaces and composition distribution, bottom-up assembly of nanocomposites, highly porous and high-density composites, electronic structure design, materials synergisms, and thermoelectric materials. Advanced Composites and Hybrid Materials follows a rigorous single-blind peer-review process to ensure the quality and integrity of the published work.
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