Water inside carbon nanotubes: structure and dynamics

Hassan, Jamal; Diamantopoulos, G.; Homouz, Dirar; Papavassiliou, G.

doi:10.1515/ntrev-2015-0048

Cited by 36 publications

(75 citation statements)

References 112 publications

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“…Functional groups activated through atmospheric-pressure plasma treatment increase the formation of hydrophilic groups on the surface of the CNTs and are directly related to the increase in surface free energy. On the other hand, oxygen treatments have the advantage of increasing the interfacial adhesion and wetting properties of the fiber while attaching various functional groups such as carboxyl (-COOH), carbonyl (-CO), and hydroxyl groups (-OH) [37,38]. This can be interpreted as a method to enable better interfacial adhesion and interactions between the CNTs and the epoxy matrix of multi-scale composites, providing excellent mechanical properties [39][40][41].…”

Section: Introductionmentioning

confidence: 99%

Effect of Atmospheric-Pressure Plasma Treatments on Fracture Toughness of Carbon Fibers-Reinforced Composites

et al. 2021

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In this study, nano-scale fillers are added to epoxy matrix-based carbon fibers-reinforced composites (CFRPs) to improve the mechanical properties of multi-scale composites. Single-walled carbon nanotubes (SWCNTs) used as nano-scale fillers are treated with atmospheric-pressure plasma to introduce oxygen functional groups on the fillers’ surface to increase the surface free energy and polar component, which relates to the mechanical properties of multi-scale composites. In addition, the effect of dispersibility was analyzed through the fracture surfaces of multi-scale composites containing atmospheric-pressure plasma-treated SWCNTs (P-SWCNTs) under high load conditions. The fillers content has an optimum weight percent load at 0.5 wt.% and the fracture toughness (KIC) method is used to demonstrate an improvement in mechanical properties. Here, KIC was calculated by three equations based on different models and we analyzed the correlation between mechanical properties and surface treatment. Compared to the composites of untreated SWCNTs, the KIC value is improved by 23.7%, suggesting improved mechanical properties by introducing selective functional groups through surface control technology to improve interfacial interactions within multi-scale composites.

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Section: Introductionmentioning

confidence: 99%

Effect of Atmospheric-Pressure Plasma Treatments on Fracture Toughness of Carbon Fibers-Reinforced Composites

et al. 2021

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“…[2,31,32] Besides, experimental results are controversial and open problems remain. [33] This is the main reason why there has been a greater interest in using theoretical approaches or molecular simulations to un-derstand, for instance, the effect of varying the geometrical parameters defining the nano confinement and/or the thermodynamic conditions. [24,[34][35][36][37][38][39][40][41] However, to our knowledge, neither the theoretical and simulations approaches, nor the experimental ones, have so far reached a consensus on how water transport properties are affected under these conditions.…”

Section: Introductionmentioning

confidence: 99%

“…[24,[34][35][36][37][38][39][40][41] However, to our knowledge, neither the theoretical and simulations approaches, nor the experimental ones, have so far reached a consensus on how water transport properties are affected under these conditions. [33,42] Thus, molecular dynamics (MD) simulation is a very important tool to study confined water. A good force field is then required to model the water-water and the water-wall interactions.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of nanoconfined TIP4P/2005 water: how confinement and temperature affect diffusion and viscosity

Zaragoza

Gonzalez

Joly

et al. 2019

Phys. Chem. Chem. Phys.

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In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs delivery to water desalinization devices. To our knowledge, neither numerical/theoretical nor experimental approaches have so far reached a consensual un-derstanding of structural and transport properties of water under these conditions. In this work, we present molecular dynamics simulations of TIP4P/2005 water under different hydrophobic nanoconfinements (slit pores or nanotubes, with two degrees of hydrophobicity) within a wide temperature range. On the one side, water is more structured near the hydrophobic walls, inde-pendently on the confining geometries. On the other side, we show that the combined effect of confinement and curvature leads to an enhanced diffusion coefficient of water in hydrophobic nan-otubes. Finally, we propose a confined Stokes-Einstein relation to extract viscosity from diffusivity, whose result strongly differs from the Green-Kubo expression that has been used in previous work. We discuss the shortcomings of both approaches, which could explain this discrepancy.

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“…As such, water flow in CNTs has been used to model the swelling of clay minerals [ 9 ], the much more complicated flow of (multiphase) oil-water mixtures through rock formations and water diffusing through cement, rocks and soil (e.g., through nanoporous zeolites) [ 10 ], with these results informing geological models of underground reservoirs. Furthermore, this is an excellent platform for studying water-surface interactions at the nanoscale, which can lead to insights for enhancing the effectiveness of several catalyst nanoparticles [ 11 ].…”

Section: Introductionmentioning

confidence: 99%

“…Several studies have found that confined water remains in the liquid state well below the freezing temperature of bulk water ( 273

). It seems that the concentric water rings freeze at around 240

[ 11 ], although the central stratified water chain is shown to remain liquid at much lower temperatures ( 220

) [ 52 ]. In any case, the actual freezing temperatures of these components depend on the CNT’s diameter and possibly the hydrogen isotope of water (i.e., heavy versus light water).…”

Section: Introductionmentioning

confidence: 99%

Current Understanding of Water Properties inside Carbon Nanotubes

Chatzichristos

Hassan

2022

Nanomaterials

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Confined water inside carbon nanotubes (CNTs) has attracted a lot of attention in recent years, amassing as a result a very large number of dedicated studies, both theoretical and experimental. This exceptional scientific interest can be understood in terms of the exotic properties of nanoconfined water, as well as the vast array of possible applications of CNTs in a wide range of fields stretching from geology to medicine and biology. This review presents an overreaching narrative of the properties of water in CNTs, based mostly on results from systematic nuclear magnetic resonance (NMR) and molecular dynamics (MD) studies, which together allow the untangling and explanation of many seemingly contradictory results present in the literature. Further, we identify still-debatable issues and open problems, as well as avenues for future studies, both theoretical and experimental.

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Water inside carbon nanotubes: structure and dynamics

Cited by 36 publications

References 112 publications

Effect of Atmospheric-Pressure Plasma Treatments on Fracture Toughness of Carbon Fibers-Reinforced Composites

Effect of Atmospheric-Pressure Plasma Treatments on Fracture Toughness of Carbon Fibers-Reinforced Composites

Molecular dynamics study of nanoconfined TIP4P/2005 water: how confinement and temperature affect diffusion and viscosity

Current Understanding of Water Properties inside Carbon Nanotubes

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