| 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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Silva, S. Ravi P.
University of Surrey
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (17/17 displayed)
- 2021Solvent Engineering as a Vehicle for High Quality Thin Films of Perovskites and Their Device Fabricationcitations
- 2021A synergistic Cs2CO3 ETL treatment to incorporate Cs cation into perovskite solar cells via two-step scalable fabricationcitations
- 2020Hot carriers in mixed Pb-Sn halide perovskite semiconductors cool slowly while retaining their electrical mobilitycitations
- 2020Determining the Level and Location of Functional Groups on Few-Layer Graphene and Their Effect on the Mechanical Properties of Nanocompositescitations
- 2020Determining the Level and Location of Functional Groups on Few-Layer Graphene and Their Effect on the Mechanical Properties of Nanocomposites.citations
- 2019X-ray micro-computed tomography as a non-destructive tool for imaging the uptake of metal nanoparticles by graphene-based 3D carbon structurescitations
- 2018Physicochemical characterisation of reduced graphene oxide for conductive thin filmscitations
- 2016Multi-Functional Carbon Fibre Composites using Carbon Nanotubes as an Alternative to Polymer Sizingcitations
- 2016Achieving 6.7% Efficiency in P3HT/Indene‐C70 Bisadduct Solar Cells through the Control of Vertical Volume Fraction Distribution and Optimized Regio‐Isomer Ratioscitations
- 2016Using Molecular Simulation to Explore Unusually Low Moisture Uptake in Amine-Cured Epoxy Carbon Fiber Reinforced Nanocomposites
- 2015Dramatic reductions in water uptake observed in novel POSS nanocomposites based on anhydride-cured epoxy matrix resinscitations
- 2014Towards the rational design of polymers using molecular simulation:Predicting the effect of cure schedule on thermo-mechanical properties for a cycloaliphatic amine-cured epoxy resincitations
- 2014Hybrid Graphene-Metal Oxide Solution Processed Electron Transport Layers for Large Area High-Performance Organic Photovoltaicscitations
- 2014Towards the rational design of polymers using molecular simulationcitations
- 2013Hybrid Carbon Nanotube Networks as Efficient Hole Extraction Layers for Organic Photovoltaicscitations
- 2013Organic solar cells with plasmonic layers formed by laser nanofabricationcitations
- 2006Structural and optoelectronic properties of C60 rods obtained via a rapid synthesis routecitations
Places of action
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article
Towards the rational design of polymers using molecular simulation
Abstract
<p>We report prediction of selected physical properties (e.g. glass transition temperature, moduli and thermal degradation temperature) using molecular dynamics simulations for a difunctional epoxy monomer (the diglycidyl ether of bisphenol A) when cured with p-3,3′-dimethylcyclohexylamine to form a dielectric polymer suitable for microelectronic applications. Plots of density versus temperature show decreases in density within the same temperature range as experimental values for the thermal degradation and other thermal events determined using e.g. dynamic mechanical thermal analysis. Empirical characterisation data for a commercial example of the same polymer are presented to validate the network constructed. Extremely close agreement with empirical data is obtained: the simulated value for the glass transition temperature for the 60 C cured epoxy resin (simulated conversion α = 0.70; experimentally determined α = 0.67 using Raman spectroscopy) is ca. 70-85 C, in line with the experimental temperature range of 60-105 C (peak maximum 85 C). The simulation is also able to mimic the change in processing temperature: the simulated value for the glass transition temperature for the 130 C cured epoxy resin (simulated α = 0.81; experimentally determined α = 0.73 using Raman and α = 0.85 using DSC) is ca. 105-130 C, in line with the experimental temperature range of 110-155 C (peak maximum 128 C). This offers the possibility of optimising the processing parameters in silico to achieve the best final properties, reducing labour- and material-intensive empirical testing.</p>