Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas-Phase Polyethylene Produced Using a Multi-Site Catalyst
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Authors
Gibson, Lauren A.
Aiello, Jennifer P.
Jiang, Yan
Boller, Timothy
McAuley, Kimberley
Date
2022-07-19
Type
journal article
Language
en
Keyword
Polyethylene , Metallocene , Mathematical model , Parameter estimation
Alternative Title
Abstract
A dynamic model is developed for gas-phase ethylene/1-hexene polymerization with a three-site hafnocene catalyst. The model accurately predicts molecular weight and comonomer composition distributions for fifteen lab-scale copolymerization runs performed at different temperatures. The experimental runs used to fit this model were performed at temperatures between 60 and 85 °C. Gas-phase concentrations were measured every 2.7 minutes throughout each run. Predicted chain-length distributions are discretized to aid model development, keeping the number of ordinary differential equations manageable. Kinetic parameters at the reference temperature of 81 °C and activation energies are estimated. Using parameter subset selection techniques, it is determined that 53 of the 60 model parameters should be estimated using the product characterization and reactor data. An additional data set obtained at 85 °C is used for model validation, confirming the predictive power of the model. The proposed model and its parameter estimates will aid selection of operating conditions to achieve targeted polymer properties.
Description
This is the peer reviewed version of the following article: Gibson, L. A., Aiello, J. P., Jiang, Y., Boller, T., McAuley, K. B., Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas-Phase Polyethylene Produced Using a Multi-Site Catalyst. Macromol. Theory Simul. 2022, 2200023, which has been published in final form at https://doi.org/10.1002/mats.202200023. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited.
Citation
Gibson, L. A., Aiello, J. P., Jiang, Y., Boller, T., McAuley, K. B., Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas-Phase Polyethylene Produced Using a Multi-Site Catalyst. Macromol. Theory Simul. 2022, 2200023. https://doi.org/10.1002/mats.202200023
Publisher
Wiley