| People | Locations | Statistics |
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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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Proft, Frank De
Vrije Universiteit Brussel
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2023Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamicscitations
- 2020The role of hydrogen bond donor and water content on the electrochemical reduction of Ni2+ from solvents - an experimental and modelling studycitations
- 2019The Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrinscitations
- 2018Toward the Design of Bithermoelectric Switchescitations
- 2018Heavier pnictinidene gold(I) complexescitations
- 2017A Computational Study on the role of Noncovalent Interactions in the stability of Polymer/Graphene Nanocompositescitations
- 2017Molecular Dynamics Simulations of the Structure and the Morphology of Graphene/Polymer Nanocompositescitations
- 2015Reactivity of bis(organoamino)phosphanes with magnesium(II) compounds.citations
- 2013Inducing aromaticity patterns and tuning the electronic transport of zigzag graphene nanoribbons via edge designcitations
- 2012Monomeric organoantimony(III) sulphide and selenide with terminal Sb-E bond (E = S, Se). Synthesis, structure and theoretical consideration
- 2010Click-Triazole N2 Coordination to Transition-Metal Ions Is Assisted by a Pendant Pyridine Substituent
Places of action
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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.