A review on the mechanical and thermal properties of graphene and graphene-based polymer nanocomposites: understanding of modelling and MD simulation
By Amit Kumar, K. Sharma, Amit Rai Dixit. Molecular Simulation, 2020
157 citations recorded by the source corpus.
ABSTRACT Simulation of molecular dynamics (MD) allows mimicking the systematic variation of mechanical properties beyond the capacity of experimental methods. In this review, the status of the molecular modelling, simulation and mechanical and thermal characterisation of graphene and the properties of bulk nanocomposites using MD are extensively examined. The molecular models of graphene (pristine and functionalised), and the most common epoxy matrix with preeminent MD energy minimisation tools are thoroughly examined. The presence of MD’s simulation setup and the computational procedure for different styles of mixing the polymer matrix with graphene as nanofiller are exhaustively reviewed. In particular, in the analysis of several papers on graphene and their composites, it has been noticed that mechanical, thermal and interfacial properties are ubiquitous to most of the engineering applications. In this review, advances in the molecular modelling and simulation of graphene and their composites has been discussed in detail keeping graphene structures, aspect ratio, weight fraction and density effect as major factors. Finally, the research gaps and future scope are discussed, which indeed helps the researchers in scaling up their researches in graphene and their composites, which may further lead to their experimental findings.
Subfields: Materials Chemistry, Polymers and Plastics
View Paper: https://www.semanticscholar.org/paper/9da72cacdcc46f294441da0494ed089a6233d7f4
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In Polymers and Plastics
Citations in the corpus
- Carbon nanotube- and graphene-reinforced multiphase polymeric composites: review on their properties and applications (2019, background): “Covalent bond entangled graphene can be used to provide a strong interaction between the graphene surface and functional groups; however, the originality of graphene is distorted, thus strongly compromising the thermal and mechanical properties [69].”