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Efficient numerical integration of stiff differential equations in polymerisation reaction engineering: Computational aspects and applications
Author(s) -
ZapataGonzález Iván,
SaldívarGuerra Enrique,
FloresTlacuahuac Antonio,
VivaldoLima Eduardo,
OrtizCisneros José
Publication year - 2012
Publication title -
the canadian journal of chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.404
H-Index - 67
eISSN - 1939-019X
pISSN - 0008-4034
DOI - 10.1002/cjce.21656
Subject(s) - polymerization , ordinary differential equation , dimension (graph theory) , differential (mechanical device) , stiffness , computer science , differential equation , stiff equation , backward euler method , euler equations , mathematics , materials science , thermodynamics , physics , mathematical analysis , composite material , pure mathematics , polymer
The modelling of the full molecular weight distribution in addition polymerisation gives rise to very large dimension (10 3 –10 6 ) 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