Quantum-mechanical QSPR models for polymerization volume change of epoxides and methacrylates based on mercury dilatometry results

Autor:	Jason Finley, DeAnna M. Travis, Gregory J. Giese, Andrew J. Holder, J. David Eick, Matthew D. Miller, Benjamin T. Iwai, Kathleen V. Kilway
Rok vydání:	2006
Předmět:	Materials science Polymers and Plastics Bulk polymerization Organic Chemistry Thermodynamics Methacrylate Branching (polymer chemistry) Article chemistry.chemical_compound Monomer Photopolymer chemistry Polymerization Materials Chemistry Dilatometer Composite material Rule of mixtures
Zdroj:	Polymer. 47:8595-8603
ISSN:	0032-3861
DOI:	10.1016/j.polymer.2006.10.015
Popis:	Polymerization volume change (PVC) was measured systematically using mercury dilatometry for 41 epoxide and methacrylate monomers with quartz filler. Quantitative structure property relationship (QSPR) models were developed based on this previously unreported data to gain insight in the data collection method for future models. Successful models included only data from those samples which polymerized to hardness. The most significant descriptors in these models related to monomer reactivity. In contrast, PVC data collected under experimental conditions which maximized monomer conversion resulted in descriptors describing size and branching, indicating conversion must be considered for future PVC measurements. A Rule of Mixtures (ROM) correction term improved correlations of the dilatometer data with varying quartz content, and an adjustment for conversion may similarly enable inclusion of data which had not polymerize to hardness.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b218d3655bcaac657cc0dc106680d6e3 https://doi.org/10.1016/j.polymer.2006.10.015 Zobrazit plný text záznamu Full Text from ScienceDirect