Alaa El Halabi, Anh-Duong Dieu Vo, Kaveh Abdi, Piet D. Iedema, Kimberley B. McAuley
{"title":"Modeling of 1,6-Hexanediol Diacrylate Photopolymerization with Spatial Gradients and Film Shrinkage","authors":"Alaa El Halabi, Anh-Duong Dieu Vo, Kaveh Abdi, Piet D. Iedema, Kimberley B. McAuley","doi":"10.1002/mren.202400038","DOIUrl":null,"url":null,"abstract":"<p>A dynamic model is proposed to account for shrinkage and swelling during the photopolymerization of 1,6-hexanediol diacrylate (HDDA) with the bifunctional initiator bis-acylphosphine oxide (BAPO) in the presence of oxygen. The model is composed of 14 partial differential equations (PDEs) that are used to track changes in film thickness along with time- and spatially-varying concentrations of monomer, initiator, oxygen, pendant vinyl groups, and seven types of radicals. Shrinkage has a noticeable influence on the model predictions. For a variety of simulated photopolymerization experiments, there is ≈9% discrepancy between predicted overall vinyl-group conversions obtained from the current model with shrinkage and a previous model without. Prediction discrepancies become larger for simulated experiments involving thin films (8 µm) or low light intensities (1200 W m<sup>−2</sup>). In the future, it will be important to re-estimate the kinetic parameters used in the shrinkage model to obtain accurate model predictions for use in process improvement studies.</p>","PeriodicalId":18052,"journal":{"name":"Macromolecular Reaction Engineering","volume":"19 1","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mren.202400038","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Macromolecular Reaction Engineering","FirstCategoryId":"5","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/mren.202400038","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
A dynamic model is proposed to account for shrinkage and swelling during the photopolymerization of 1,6-hexanediol diacrylate (HDDA) with the bifunctional initiator bis-acylphosphine oxide (BAPO) in the presence of oxygen. The model is composed of 14 partial differential equations (PDEs) that are used to track changes in film thickness along with time- and spatially-varying concentrations of monomer, initiator, oxygen, pendant vinyl groups, and seven types of radicals. Shrinkage has a noticeable influence on the model predictions. For a variety of simulated photopolymerization experiments, there is ≈9% discrepancy between predicted overall vinyl-group conversions obtained from the current model with shrinkage and a previous model without. Prediction discrepancies become larger for simulated experiments involving thin films (8 µm) or low light intensities (1200 W m−2). In the future, it will be important to re-estimate the kinetic parameters used in the shrinkage model to obtain accurate model predictions for use in process improvement studies.
期刊介绍:
Macromolecular Reaction Engineering is the established high-quality journal dedicated exclusively to academic and industrial research in the field of polymer reaction engineering.