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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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Parker, Stephen C.
University of Bath
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (33/33 displayed)
- 2024Genetic algorithm assisted multiscale modeling of grain boundary segregation of Al in ZnO and its correlation with nominal dopant concentrationcitations
- 2024Composition-dependent morphologies of CeO2 nanoparticles in the presence of Co-adsorbed H2O and CO2citations
- 2024A Single Model for the Thermodynamics and Kinetics of Metal Exsolution from Perovskite Oxidescitations
- 2024Composition-dependent morphologies of CeO 2 nanoparticles in the presence of Co-adsorbed H 2 O and CO 2 : a density functional theory studycitations
- 2023A molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocompositescitations
- 2021Partially anion-ordered cerium niobium oxynitride perovskite phase with a small band gapcitations
- 2020Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductorscitations
- 2019Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n(S 1- xSe x) m Solid Solutions for Energy Applicationscitations
- 2019Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n (S 1– x Se x) m Solid Solutions for Energy Applicationscitations
- 2019An introduction to classical molecular dynamics simulation for experimental scattering userscitations
- 2018Prospects for Engineering Thermoelectric Properties in La 1/3 NbO 3 Ceramics Revealed via Atomic-Level Characterization and Modelingcitations
- 2017cemffcitations
- 2017Structural, Electronic and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfacescitations
- 2017cemff : A force field database for cementitious materials including validations, applications and opportunitiescitations
- 2017Structure and properties of some layered U2O5 phasescitations
- 2017cemff: a force field database for cementitious materials including validations, applications and opportunitiescitations
- 2016Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diisopropyl-1,2,4-triazolato-κ2N1:N2)trigold(I) under high pressurecitations
- 2016The role of structure and defect chemistry in high-performance thermoelectric bismuth strontium cobalt oxidescitations
- 2016Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxidescitations
- 2016Ba6−3xNd8+2xTi18O54 Tungsten Bronzecitations
- 2015High-temperature thermoelectric properties of (1 − x) SrTiO3 − (x) La1/3NbO3 ceramic solid solutioncitations
- 2015Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductorscitations
- 2014The Shape of TiO2-B Nanoparticlescitations
- 2014Defect chemistry of Ti and Fe impurities and aggregates in Al 2 O 3citations
- 2014Mechanical properties of mesoporous ceria nanoarchitecturescitations
- 2013Morphology and surface analysis of pure and doped cuboidal ceria nanoparticlescitations
- 2013Atomistic modeling of the sorption free energy of dioxins at clay-water interfacescitations
- 2012Cationic surface reconstructions on cerium oxide nanocrystals: an aberration-corrected HRTEM studycitations
- 2012Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO2citations
- 2012Study of surfaces and morphologies of proteic sol–gel derived barium aluminate nanopowders: An experimental and computational studycitations
- 2011Electron hopping rate measurements in ITO junctions: Charge diffusion in a layer-by-layer deposited ruthenium(II)-bis(benzimidazolyl)pyridine-phosphonate-TiO2 filmcitations
- 2010ElAM: A computer program for the analysis and representation of anisotropic elastic propertiescitations
- 2008Atomistic Simulation of Y-Doped alpha-Alumina Interfacescitations
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