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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Walker, M.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (7/7 displayed)
- 2023The Southern-sky MWA Rapid Two-metre (SMART) pulsar survey—I. Survey design and processing pipelinecitations
- 2023The Southern-sky MWA Rapid Two-metre (SMART) pulsar survey—II. Survey status, pulsar census, and first pulsar discoveriescitations
- 2023Electronic characteristics of ultra-thin passivation layers for silicon photovoltaicscitations
- 2021Understanding the Interaction of Organic Corrosion Inhibitors with Copper at the Molecular Scale: Benzotriazole on Cu(110)citations
- 2019Exceptional surface passivation arising from bis(trifluoromethanesulfonyl)-based solutionscitations
- 2017Molecular Dynamics Simulations of the Structure and the Morphology of Graphene/Polymer Nanocompositescitations
- 2010Two-and three-dimensional growth of Bi on i-Al-Pd-Mn studied using medium-energy ion scatteringcitations
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article
Molecular Dynamics Simulations of the Structure and the Morphology of Graphene/Polymer Nanocomposites
Abstract
The structure and morphology of three polymer/graphene nanocomposites have been studied using classical molecular dynamics (MD) simulations. The simulations use 10-monomer oligomeric chains of three polymers: polyethylene (PE), polystyrene (PS) and polyvinylidene fluoride (PVDF). The structure of the polymer chains at the graphene surface has been investigated and characterized by pair correlation functions (PCF), g(r), g(θ) and g(r,θ). In addition, the influence of the temperature on the graphene/polymer interactions has been analysed for each of the three polymer/graphene nanocomposite systems. The results indicate that graphene induces order in both the PE and PVDF systems by providing a nucleation site for crystallisation, steering the growth of oligomer crystals according to the orientation of the graphene sheet, whereas the PS system remains disordered in the presence of graphene. The overall results are in line with the findings in a recent quantumchemical study by some of the present authors.