Molecular dynamics simulation of mechanical performance of graphene/graphene oxide paper based polymer composites

Zhang, Jianwei; Jiang, Dazhi

doi:10.1016/j.carbon.2013.10.078

Cited by 59 publications

(44 citation statements)

References 28 publications

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“…The scattering of out-of-plane phonons occurs at long distances (at the junctions), consequently improving the overall phonon mean-free-path and increasing λ z . Thus, λ z ' increased from 1.163 to 1.414 (Table S2) when the interlayer distance increased with increasing NH 2 -PEG-NH 2 chain length [50].…”

Section: Thermal Conductivitymentioning

confidence: 89%

Effect of polymer modifier chain length on thermal conductive property of polyamide 6/graphene nanocomposites

Song

Yang

Ding

et al. 2015

Composites Part A: Applied Science and Manufacturing

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Section: Thermal Conductivitymentioning

confidence: 89%

Effect of polymer modifier chain length on thermal conductive property of polyamide 6/graphene nanocomposites

Song

Yang

Ding

et al. 2015

Composites Part A: Applied Science and Manufacturing

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“…267,268 In addition, two molecular dynamics studies investigated this material's unusual mechanical properties. 194,269 Another interesting class of GO--based materials with diverse potential applications are the graphene oxide framework (GOF) materials. GOF is a porous material first synthesized in 2011 that consists of GO sheets connected by linkers.…”

Section: Graphene Derivativesmentioning

confidence: 99%

Modelling of graphene functionalization

Pykal

Jurečka

Karlický

et al. 2016

Phys. Chem. Chem. Phys.

195

120

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Graphene has attracted great interest because of its remarkable properties and numerous potential applications. A comprehensive understanding of its structural and dynamic properties and those of its derivatives will be required to enable the design and optimization of sophisticated new nanodevices. While it is challenging to perform experimental studies on nanoscale systems at the atomistic level, this is the 'native' scale of computational chemistry. Consequently, computational methods are increasingly being used to complement experimental research in many areas of chemistry and nanotechnology. However, it is difficult for non-experts to get to grips with the plethora of computational tools that are available and their areas of application. This perspective briefly describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics. The benefits and drawbacks of the individual methods are discussed, and we provide numerous examples showing how computational methods have provided new insights into the physical and chemical features of complex systems including graphene and graphene derivatives. We believe that this overview will help non-expert readers to understand this field and its great potential.

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“…Many simulation and experimental studies [1,[6][7][8][9][10][11][12][13][14][15][16][17][18][19] explore the influence of the chemical functionalization of graphene on the various properties of the nanocomposites. For example, Konatham et al [14] presented results based on atomistic Molecular Dynamics simulations combined with coarse grained Monte Carlo simulations, focused on graphene sheets dispersed in n-octane.…”

Section: Introductionmentioning

confidence: 99%

Structural and Dynamical Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations

2015

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Detailed atomistic (united atoms) molecular dynamics simulations of several graphene based polymer (polyethylene, PE) nanocomposite systems have been performed. Systems with graphene sheets of different sizes have been simulated at the same graphene concentration (~3%). In addition, a periodic graphene layer ("infinite sheet") has been studied. Results concerning structural and dynamical properties of PE chains are presented for the various systems and compared to data from a corresponding bulk system. The final properties of the material are the result of a complex effect of the graphene's sheet size, mobility and fluctuations. A detailed investigation of density, structure and dynamics of the hybrid systems has been conducted. Particular emphasis has been given in spatial heterogeneities due to the PE/graphene interfaces, which were studied through a detailed analysis based on radial distances form the graphene's center-of-mass. Chain segmental dynamics is found to be slower, compared to the bulk one, at the PE/graphene interface by a factor of 5 to 10. Furthermore, an analysis on the graphene sheets characteristics is presented in terms of conformational properties (i.e., wrinkling) and mobility. OPEN ACCESSPolymers 2015, 7 391

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Molecular dynamics simulation of mechanical performance of graphene/graphene oxide paper based polymer composites

Cited by 59 publications

References 28 publications

Effect of polymer modifier chain length on thermal conductive property of polyamide 6/graphene nanocomposites

Effect of polymer modifier chain length on thermal conductive property of polyamide 6/graphene nanocomposites

Modelling of graphene functionalization

Structural and Dynamical Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations

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