Mechanical and fracture behavior of water submerged graphene

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

doi:10.1063/1.5088884

Cited by 29 publications

(10 citation statements)

References 27 publications

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“…15 Moreover, the hexagonal single-layer carbon atomic structure of graphene makes strong structural stability, which is not easy to be destroyed during complex scaffold preparation process with organic solvents and at the implantation sites under physiological environments. 16 But, pure graphene particles are difficult to form a 3D scaffold themselves and have poor fluidity to inject into the body, so they have been normally compounded with other substrates to use in bone repair. 17 However, because pure graphene particles are easy to agglomerate due to strong van der Waals force, which makes it difficult for GDs to uniformly disperse into composites, 18 they usually need to undergo functionalization before use.…”

Section: Introductionmentioning

confidence: 99%

<p>Applications of Graphene and Its Derivatives in Bone Repair: Advantages for Promoting Bone Formation and Providing Real-Time Detection, Challenges and Future Prospects</p>

Du¹,

Wang

Zhang³

et al. 2020

IJN

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During continuous innovation in the preparation, characterization and application of various bone repair materials for several decades, nanomaterials have exhibited many unique advantages. As a kind of representative two-dimensional nanomaterials, graphene and its derivatives (GDs) such as graphene oxide and reduced graphene oxide have shown promising potential for the application in bone repair based on their excellent mechanical properties, electrical conductivity, large specific surface area (SSA) and atomic structure stability. Herein, we reviewed the updated application of them in bone repair in order to present, as comprehensively, as possible, their specific advantages, challenges and current solutions. Firstly, how their advantages have been utilized in bone repair materials with improved bone formation ability was discussed. Especially, the effects of further functionalization or modification were emphasized. Then, the signaling pathways involved in GDs-induced osteogenic differentiation of stem cells and immunomodulatory mechanism of GDs-induced bone regeneration were discussed. On the other hand, their applications as contrast agents in the field of bone repair were summarized. In addition, we also reviewed the progress and related principles of the effects of GDs parameters on cytotoxicity and residues. At last, the future research was prospected.

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Section: Introductionmentioning

confidence: 99%

<p>Applications of Graphene and Its Derivatives in Bone Repair: Advantages for Promoting Bone Formation and Providing Real-Time Detection, Challenges and Future Prospects</p>

Du¹,

Wang

Zhang³

et al. 2020

IJN

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“…During the last couple of years, extensive research has been dedicated to explore the potential of two-dimensional nanofillers (i.e., graphene (GR) and hexagonal boron nitride (h-BN) nanosheets) for developing nanocomposites. , These nanomaterials exhibit a wide range of mechanical and thermal properties. Due to a similar kind of atomistic space frame structure in conjunction with sp 2 -hybridized atoms, graphene and h-BN nanosheets have comparable mechanical properties.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Computational Studies to Analyze the Effect of h-BN Nanosheets on Mechanical Behavior of h-BN/Polyethylene Nanocomposites

et al. 2019

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In this article, experimental and classical mechanics-based approaches have been used to study the reinforcing capabilities of hexagonal boron nitride (h-BN) nanosheets for polyethylene (PE)-based nanocomposites. Experiments were performed with h-BN nanoflakes and high-density polyethylene-based nanocomposites. Experimental results reported 27.0 and 64.1% improvement in tensile strength and Young's modulus for 5 wt % h-BN loading in PE, respectively. Experimental analysis helps in developing a micro-and macrolevel understanding of the mechanical behavior of BN/PE nanocomposites, whereas the strength of these nanocomposites is governed by interfacial properties. Interfacial properties can be easily captured using atomistic simulations such as molecular dynamics. Molecular dynamics-based atomistic models were developed to study the effect of aspect ratio, weight fraction, morphology, distribution of h-BN nanosheets, and strain rate loading on mechanical properties of the nanocomposite. A reactive force field was employed to simulate the mechanical behavior of polyethylene and h-BN nanosheets, whereas nonbonded interactions were used for simulating the interphase in nanocomposites. It was predicted from the simulations that the aspect ratio, weight fraction, geometry distribution of h-BN nanosheets (dispersed or stacked), and stain rate loading significantly affect the mechanical behavior of h-BN/ polyethylene-based nanocomposites. The results obtained from the molecular dynamics approach are in close agreement with the experimental results, and both the characterization techniques provide a complete analysis of h-BN/PE nanocomposites.

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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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Mechanical and fracture behavior of water submerged graphene

Cited by 29 publications

References 27 publications

<p>Applications of Graphene and Its Derivatives in Bone Repair: Advantages for Promoting Bone Formation and Providing Real-Time Detection, Challenges and Future Prospects</p>

<p>Applications of Graphene and Its Derivatives in Bone Repair: Advantages for Promoting Bone Formation and Providing Real-Time Detection, Challenges and Future Prospects</p>

Experimental and Computational Studies to Analyze the Effect of h-BN Nanosheets on Mechanical Behavior of h-BN/Polyethylene Nanocomposites

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

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