Mathematical Modelling of 1,6-Hexanediol Diacrylate Photopolymerization with Spatial Gradients and Film Shrinkage
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Authors
El Halabi, Alaa
Date
2025-01-09
Type
thesis
Language
eng
Keyword
Mathematical Model , 1,6-Hexanediol Diacrylate , Photopolymerization , Diffusion , Volumetric Shrinkage
Alternative Title
Abstract
Two dynamic models are proposed for the photopolymerization of 1,6-hexanediol diacrylate (HDDA) with bifunctional initiator bis-acylphosphine oxide (BAPO) in the presence of oxygen. The first accounts for spatial variations due to monomer and oxygen diffusion, while the second addresses spatial variations and film shrinkage. These partial-differential-equation (PDE) models predict overall vinyl-group conversion as well as time- and spatially-varying concentrations of monomer, initiator, oxygen, pendant vinyl groups and seven types of radicals. Measured diffusion coefficients for monomer, oxygen and initiator, provided by Canon Production Printing, are used in the models. Parameter estimation is performed using overall vinyl-group conversion data from Canon Production Printing, which were obtained using Fourier Transform Infrared (FTIR) spectroscopy for a range of operating conditions of film thicknesses (8-17 μm), BAPO levels (1-4 wt%) and light intensities (200-6000 W/m^2). The first model, which accounts for spatial variations but ignores shrinkage, gives reliable predictions for runs with high BAPO levels (4 wt%) and light intensities (≥5000 W/m^2). Model predictions are not accurate for runs conducted using low BAPO levels (1 wt%), indicating that some model parameters may be inaccurate.
As predicted by the second model, shrinkage has a noticeable influence on the model predictions, where a ~9% discrepancy is observed between predictions of overall vinyl-group conversions obtained from the models with and without shrinkage. Prediction discrepancies are larger for simulated experiments involving thin films (8 μm) or low light intensities (1200 W/m^2). In future, it will be important to re-estimate the kinetic parameters, using the shrinkage model, so that accurate model predictions can be obtained over a wide range of operating conditions.
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ProQuest PhD and Master's Theses International Dissemination Agreement
Intellectual Property Guidelines at Queen's University
Copying and Preserving Your Thesis
This publication is made available by the authority of the copyright owner solely for the purpose of private study and research and may not be copied or reproduced except as permitted by the copyright laws without written authority from the copyright owner.
Attribution 4.0 International