Wettability of graphene oxide functionalized with <i>N</i>-alkylamines: a molecular dynamics study

Muñoz‐Rugeles, Leonardo; Arenas-Blanco, Brayan Alberto; Campo, Jorge M. del; Mejía, Enrique

doi:10.1039/d2cp00292b

Cited by 7 publications

(5 citation statements)

References 75 publications

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“…The initial WCA of the membranes decreased from 65.8° for the GO membrane to 32.8° for the CT60/GO membrane, indicative of the enhanced water-wetting efficiency of the CT60/GO membrane (Figure i,j). The improved surface hydrophilicity of the CT/GO membranes can be attributed to the incorporation of hydrophilic CT nanoparticles and the increased membrane surface roughness according to the Wenzel model. , However, the WCA of the CT100/GO membrane (55.7°) was higher than that of the CT60/GO membrane (Figure S5) due to the resistance influence of the aggregated CT nanoparticles on the membrane surface wetting. Interestingly, after 10 s, when the water dropped into contact with the membrane surface, the WCA of the CT100/GO membrane was reduced to 23.3°, which was the lowest value of WCAs of all membranes.…”

Section: Resultsmentioning

confidence: 98%

Construction of 2D/0D Graphene Oxide/Copper(I) Oxide-Incorporated Titanium Dioxide Mixed-Dimensional Membranes with Ultrafast Water Transport and Enhanced Antifouling Properties

Zhang

Wang

et al. 2023

ACS Appl. Mater. Interfaces

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Graphene oxide (GO) membranes are emerging for water treatment. Meanwhile, challenges remain due to membrane fouling and their instability in aqueous solutions. Herein, a novel GO-based mixed-dimensional membrane with superior antifouling and nonswelling properties was prepared by assembling twodimensional (2D) GO nanosheets and zero-dimensional (0D) copper(I) oxide-incorporated titanium dioxide photocatalyst (CT). The decoration of CT in GO nanosheets tuned the microstructure and surface hydrophilicity while creating more transport channels in CT/GO membranes. This resulted in a high water permeance of 171.5 L m −2 h −1 bar −1 and improved selectivity to various dye molecules (96.2−98.6%). Due to the significantly enhanced antibacterial properties of the CT nanoparticles, the growth of bacteria on the surface of the CT/GO membrane was suppressed (threefold less than that on the GO membrane). Moreover, the embedding of photocatalysts also allowed CT/GO membranes to exhibit ∼9-fold improvement in antibacterial activity and organic dye degradation performance under visible-light irradiation. This study offers a powerful solution to enhance the nanofiltration performance and antibacterial properties of GO membranes toward practical applications.

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Section: Resultsmentioning

confidence: 98%

Construction of 2D/0D Graphene Oxide/Copper(I) Oxide-Incorporated Titanium Dioxide Mixed-Dimensional Membranes with Ultrafast Water Transport and Enhanced Antifouling Properties

Zhang

Wang

et al. 2023

ACS Appl. Mater. Interfaces

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“…The number and structure of interfacial water molecules close to the graphene sheets are the two aspects that mainly affect the interaction energy. 40,41 The nanodroplets composed of 512 water molecules are taken as an example for analysis. After compression, the number of interfacial water molecules increases (see Fig.…”

Section: Resultsmentioning

confidence: 99%

“…The number and structure of interfacial water molecules close to the graphene sheets are the two aspects that mainly affect the interaction energy. 40,41 The nanodroplets composed of 512 water molecules are taken as an example for analysis. In other words, it means that the confined water nanodroplets with structure A can achieve fast diffusion, whereas the ones with structure B are not conducive to diffusion.…”

Section: Interaction Energy Between Confined Nanodroplets and Graphen...mentioning

confidence: 99%

Adjustable high-speed and directional diffusion of water nanodroplets confined by graphene sheets

Deng

Qiu

Wang

et al. 2023

Phys. Chem. Chem. Phys.

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“…Several studies have explored the influence of GO incorporation on the material wettability. Munõz-Rugeles et al 197 employed MD simulations to investigate the wettability of N-alkylamine functionalized GO. Their findings indicated a positive correlation between the alkyl chain length and substitution degree with increasing water contact angles.…”

Section: ÷÷÷÷÷÷÷÷÷÷ ÷÷÷÷÷÷÷÷÷mentioning

confidence: 99%

Experimental and Theoretical Insights into Interfacial Properties of 2D Materials for Selective Water Transport Membranes: A Critical Review

Verma,

Sharma

2024

Langmuir

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Interfacial properties, such as wettability and friction, play critical roles in nanofluidics and desalination. Understanding the interfacial properties of two-dimensional (2D) materials is crucial in these applications due to the close interaction between liquids and the solid surface. The most important interfacial properties of a solid surface include the water contact angle, which quantifies the extent of interactions between the surface and water, and the water slip length, which determines how much faster water can flow on the surface beyond the predictions of continuum fluid mechanics. This Review seeks to elucidate the mechanism that governs the interfacial properties of diverse 2D materials, including transition metal dichalcogenides (e.g., MoS 2 ), graphene, and hexagonal boron nitride (hBN). Our work consolidates existing experimental and computational insights into 2D material synthesis and modeling and explores their interfacial properties for desalination. We investigated the capabilities of density functional theory and molecular dynamics simulations in analyzing the interfacial properties of 2D materials. Specifically, we highlight how MD simulations have revolutionized our understanding of these properties, paving the way for their effective application in desalination. This Review of the synthesis and interfacial properties of 2D materials unlocks opportunities for further advancement and optimization in desalination.

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Wettability of graphene oxide functionalized with N-alkylamines: a molecular dynamics study

Abstract: Wettability of graphene oxide functionalized with N-alkylamines was studied by molecular dynamics simulations. Six different N-alkylamines and two functionalization degrees were reviewed. The nucleophilic ring-opening reaction mechanism between the N-alkylamines...

Cited by 7 publications

References 75 publications

Construction of 2D/0D Graphene Oxide/Copper(I) Oxide-Incorporated Titanium Dioxide Mixed-Dimensional Membranes with Ultrafast Water Transport and Enhanced Antifouling Properties

Construction of 2D/0D Graphene Oxide/Copper(I) Oxide-Incorporated Titanium Dioxide Mixed-Dimensional Membranes with Ultrafast Water Transport and Enhanced Antifouling Properties

Adjustable high-speed and directional diffusion of water nanodroplets confined by graphene sheets

Experimental and Theoretical Insights into Interfacial Properties of 2D Materials for Selective Water Transport Membranes: A Critical Review

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