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Special Series on Chemical Engineering Research in Latin America
Efficient numerical integration of stiff differential equations in polymerisation reaction engineering: Computational aspects and applications
Article first published online: 17 FEB 2012
DOI: 10.1002/cjce.21656
Copyright © 2012 Canadian Society for Chemical Engineering
Additional Information
How to Cite
Zapata-González, I., Saldívar-Guerra, E., Flores-Tlacuahuac, A., Vivaldo-Lima, E. and Ortiz-Cisneros, J. (2012), Efficient numerical integration of stiff differential equations in polymerisation reaction engineering: Computational aspects and applications. Can. J. Chem. Eng., 90: 804–823. doi: 10.1002/cjce.21656
Publication History
- Issue published online: 4 JUL 2012
- Article first published online: 17 FEB 2012
- Manuscript Accepted: 6 DEC 2011
- Manuscript Revised: 3 DEC 2011
- Manuscript Received: 4 OCT 2011
Funded by
- CONACYT. Grant Number: 101682
- DGAPA-UNAM. Grant Number: PAPIIT IN119510
- Abstract
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- Cited By
Keywords:
- quasi-steady-state;
- molecular weight distribution;
- NMP;
- RAFT;
- coordination polymerisation
Abstract
The modelling of the full molecular weight distribution in addition polymerisation gives rise to very large dimension (103–106) systems of ordinary differential equations, often exhibiting serious stiffness issues. This article summarises a methodology recently implemented by our group, in which the QSSA is applied on the fast dynamic species in order to reduce the stiffness, and then the remaining equations are solved by computationally inexpensive explicit algorithms (such as Euler). Specific features of the methodology are illustrated by application to the academically and industrially relevant systems of controlled radical polymerisation (RAFT and NMP cases) and coordination catalysis polymerisation. © 2012 Canadian Society for Chemical Engineering