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Title: Multiscale modelling of graphene's mechanical properties
Author: Sinclair, Robert C.
ISNI:       0000 0004 9353 2291
Awarding Body: UCL (University College London)
Current Institution: University College London (University of London)
Date of Award: 2020
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Graphene is a household name, but is not yet a household product. The science of 2D materials was sparked with graphene’s isolation in 2004, theoretical predictions made since have heralded nothing short of revolution in the fields of composite materials, electronics, and energy storage. Those revolutions are yet to materialise, but the feverish interest amongst the scientific community continues, motivated by graphene’s tantalising properties and our dogged desire to exploit them. One exciting prospect for graphene is to exploit its mechanical properties as an effective reinforcing component in composite materials. For this to be possible one must overcome the difficulty in producing high quality graphene dispersions in large quantities and effectively transfer its properties to the bulk material. I developed an experimentally and theoretically verified forcefield for molecular dynamics, which replicates graphene’s non-bonded interactions. Using this, I was able resolve graphene’s unusual behaviour whilst in a low friction state (known as superlubricity) and the micromechanical exfoliation of nanoflakes of graphene. I find that graphene’s low bending energy results in a pealing mechanism requiring less work than simply shearing graphite. I give insights into the nanostructure of graphene oxide, and predict that graphene oxide’s percolation threshold will arrive at carbon oxygen ratios below 6, an important result for use in electronic devices. The work presented in this thesis is part of an ongoing effort to develop a multiscale simulation method that links finite element analysis with molecular dynamics, with the aim of predicting macroscale properties of materials from nanoscale structures. This method exploits the power of high performance computing and shows that single scale simulation of graphene nanocomposites is often insufficient.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available