| 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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Buchard, Antoine
University of York
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (15/15 displayed)
- 2023Variations around the presence and position of sulfur in sugar-derived cyclic monomers: influence on polymerisation thermodynamics, polymer sequence and thermal propertiescitations
- 2023Chemical Recycling of Commercial Poly(l-lactic acid) to l-Lactide Using a High-Performance Sn(II)/Alcohol Catalyst Systemcitations
- 2023A molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocompositescitations
- 2020Polymers from sugars and unsaturated fatty acids: ADMET polymerisation of monomers derived from D-xylose, D-mannose and castor oilcitations
- 2019Divergent Catalytic Strategies for the Cis/Trans Stereoselective Ring-Opening Polymerization of a Dual Cyclic Carbonate/Olefin Monomercitations
- 2019Copolymerization of Cyclic Phosphonate and Lactide: Synthetic Strategies toward Control of Amphiphilic Microstructurecitations
- 2018Bipyrrolidine salan alkoxide complexes of lanthanides: synthesis, characterisation, activity in the polymerisation of lactide and mechanistic investigation by DOSY NMRcitations
- 2017Di-Zinc Aryl Complexescitations
- 2017Polymers from sugars and CO2citations
- 2017Di-Zinc Aryl Complexes:CO2 Insertions and Applications in Polymerization Catalysiscitations
- 2014Preparation of stereoregular isotactic poly(mandelic acid) through organocatalytic ring-opening polymerization of a cyclic O-carboxyanhydridecitations
- 2012Recent developments in catalytic activation of renewable resources for polymer synthesiscitations
- 2012Phosphasalen yttrium complexes: Highly active and stereoselective initiators for lactide polymerizationcitations
- 2012Experimental and computational investigation of the mechanism of carbon dioxide/cyclohexene oxide copolymerization using a dizinc catalystcitations
- 2010Iminophosphorane neodymium(III) complexes as efficient initiators for lactide polymerizationcitations
Places of action
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article
A molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocomposites
Abstract
Poly(lactic acid), PLA, is an emerging bioplastic, considered a sustainable alternative to petroleumderived, single-use plastics for packaging applications. This is of global significance, as this industry accounts for 38% of plastic consumption, with only one third of waste recycled. One approach to enhance the barrier performance of biodegradable PLA is via the addition of clay fillers, which are currently explored through trial-and-error experiments. Mathematical models fail to reliably predict potential improvements prior to synthesis, due to complex interfacial interactions between components. We outline atom-level molecular dynamics and Monte Carlo simulation techniques to generate polymer nanoclay composite systems and achieve highly accurate predictions of gas diffusion. We highlight statistical requirements which are historically not met in polymer/gas diffusion modelling and provide the first investigation into the relationship between penetrant diffusion and free volume in PLA composites. Widespread use of these predictive techniques can direct experimental research, towards developing superior sustainable packaging materials