Defect formation dynamics in dry and water submerged graphene nanosheets

Sharma, Saurabh; Sharma, Bharat Bhushan; Parashar, Avinash

doi:10.1088/2053-1591/ab19fc

Cited by 15 publications

(6 citation statements)

References 37 publications

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“…Immersing graphene in water has been predicted to exert a positive effect on the fracture toughness. In another study, Sharma et al [76] have shown that the stability of the graphene membrane in water was more than a dry framework.…”

Section: Graphene-like Carbon Nitride Membranesmentioning

confidence: 98%

Novel adjustable monolayer carbon nitride membranes for high-performance saline water desalination

Mehrdad

Moosavi

2020

Nanotechnology

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In this study, via molecular dynamic simulations, we showed that the latest described graphene-like carbon nitride membranes, such as g-C4N3, g-C6N6, and g-C3N4 single-layers, can be used as high-performance membranes for water desalination. In addition to having inherent nanopores and extraordinary mechanical properties, the carbon nitride membranes have high water permeability and strong ion rejection (IR) capability. The important point about carbon nitride membranes is that the open or closed state of the pores can be changed by applying tensile stress and creating a positive strain on the membrane. The effect of the imposed pressure, the tensile strain, the ion concentration, and the effective pore size of the membranes are reported. It is demonstrated that, with the applied tensile strain of 12%, the g-C6N6 membrane is the best purification membrane, with a water permeability of 54.16 l cm−2 d−1 MPa−1 and the IR of 100%. Its water permeability is one order of magnitude greater than other one-atom-thick membranes.

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Section: Graphene-like Carbon Nitride Membranesmentioning

confidence: 98%

Novel adjustable monolayer carbon nitride membranes for high-performance saline water desalination

Mehrdad

Moosavi

2020

Nanotechnology

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“…Graphene, the initial 2D material isolated, consists of a single layer of carbon atoms organized in a hexagonal lattice, as depicted in Figure b . It has attracted considerable interest due to its exceptional properties, including high mechanical strength, electronics, and large surface area. − These properties make graphene a versatile material with potential applications in electronics, , energy storage, biosensing, − and separation processes such as water desalination − and gas separations. , One of the key features of graphene is its weak van der Waals forces that hold the graphene sheets together. These weak forces allow for the isolation of graphene sheets through a process called exfoliation, where the layers are repeatedly peeled apart .…”

Section: Synthesis Characterization and Modeling Of 2d Materialsmentioning

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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“…Hydrogels are polymer chains. The interaction between these chains at the atomistic level can be easily captured using some of the commonly available interatomic potentials that are either reactive 142–144 or nonreactive 113–133,145–160,162,163 . Reactive force field (ReaxFF) 176 and reactive empirical bond order potential (AIREBO) 177 are reactive type force fields, while the optimized potential for liquid simulation (OPLS) 178 is a nonreactive force field.…”

Section: Atomistic Techniques To Study Hydrogelsmentioning

confidence: 99%

“…The interaction between these chains at the atomistic level can be easily captured using some of the commonly available interatomic potentials that are either reactive [142][143][144] or nonreactive. [145][146][147][148][149][150][151][152][153][154][155][156][157][158][159][160]162,163 Reactive force field (ReaxFF) 176 and reactive empirical bond order potential (AIREBO) 177 are reactive type force fields, while the optimized potential for liquid simulation (OPLS) 178 is a nonreactive force field. Apart from these, various reliable force fields have been employed by many researchers to simulate the properties of polymer-based hydrogels, such as consistent valence force field (CVFF), 179 DREIDING force field, 180 CHARMM, 181 and COMPASS.…”

Section: Hydrogelsmentioning

confidence: 99%

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Kumar

Parashar

2023

WIREs Comput Mol Sci

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Hydrogel is a three-dimensional cross-linked hydrophilic network that can imbibe a large amount of water inside its structure (up to 99% of its dry weight). Due to their unique characteristics of biocompatibility and flexibility, it has found applications in diversified fields, including tissue engineering, drug delivery, biosensors, and agriculture. Even though hydrogels are widely used in the biomedical field, their lower mechanical strength still limits their application to its full potential. Hydrogels can be reinforced with organic, inorganic, and metal-based nanofillers to improve their mechanical strength. Due to improved computational power, computational-based techniques are emerging as a leading characterization technique for nanocomposites and hydrogels. In nanomaterials, atomistic description governs the mechanical strength and thermal behavior that realized atomistic level simulations as an appropriate approach to capture the deformation governing mechanism. Among atomistic simulations, the molecular dynamics (MD)-based approach is emerging as a prospective technique for simulating neat and nanocomposite-based hydrogels' mechanical and thermal behavior. The success and accuracy of MD simulation entirely depend on the force field. This review article will compile the force field employed by the research community to capture the atomistic interactions in different nanocomposite-based hydrogels. This article will comprehensively review the progress made in the atomistic approach to study neat and nanocomposite-based hydrogels' properties. The authors have enlightened the challenges and limitations associated with the atomistic modeling of hydrogels.

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Defect formation dynamics in dry and water submerged graphene nanosheets

Cited by 15 publications

References 37 publications

Novel adjustable monolayer carbon nitride membranes for high-performance saline water desalination

Novel adjustable monolayer carbon nitride membranes for high-performance saline water desalination

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

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

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