Abstract
We study the adhesion and tensile behaviour of bi-layer interfaces comprising polyethylene, doped with carbonyl and hydroxyl functional groups emanating from ozone treatment, and α-Al2O3 by means of density functional theory and classical atomistic modelling. The results show that the deformations are localized within the polymer and comprise chain slip, disentanglement and detachment from the substrate, where only the latter is notably affected by the doping. The binding energies and excess forces associated with the detachment of functional groups from the alumina substrate are of the order of 1.7 eV and 1 nN, respectively, for both types. Although such forces do not affect the maximum peak stress notably, they give rise to spikes in the traction-separation curves following the fibril formation and promote increased total work of fracture.
Highlights
To limit the degradation and prolong the shelf-life, today’s food and beverage containers are typically engineered and highly optimized to guarantee that the content exposure to environmental and other con taminants are kept to a minimum
We study the adhesion and tensile behaviour of bi-layer interfaces comprising polyethylene, doped with carbonyl and hydroxyl functional groups emanating from ozone treatment, and α-Al2O3 by means of density functional theory and classical atomistic modelling
To benchmark the performance of the utilized potential in terms of bonding of functional groups onto alumina surfaces, we investigate how the potential energy varies for ethanol and acetaldehyde molecules at different distances from the surface by means of density functional theory (DFT)
Summary
To limit the degradation and prolong the shelf-life, today’s food and beverage containers are typically engineered and highly optimized to guarantee that the content exposure to environmental and other con taminants are kept to a minimum. This includes for instance direct sunlight and/or air exposure, that individually or jointly can contribute to photodegradation of the content [1], which can lead to e.g. oxidation of fats and oils, the formation of unpleasant off-flavors, losses of various vitamins etc. For instance plasma treatments are used to alter the surface properties to improve the conditions for adhesion [5]
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