Efficient numerical integration of stiff differential equations in polymerisation reaction engineering: Computational aspects and applications

Authors

  • Iván Zapata-González,

    1. Centro de Investigación en Química Aplicada (CIQA), Blvd. Enrique Reyna 140, Saltillo, Coahuila 25253, Mexico
    2. Facultad de Ciencias Químicas, Universidad Autónoma de Coahuila, Blvd. Venustiano Carranza, Col. República 25280, Saltillo, Coahuila, Mexico
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  • Enrique Saldívar-Guerra,

    Corresponding author
    1. Centro de Investigación en Química Aplicada (CIQA), Blvd. Enrique Reyna 140, Saltillo, Coahuila 25253, Mexico
    • Centro de Investigación en Química Aplicada (CIQA), Blvd. Enrique Reyna 140, Saltillo, Coahuila 25253, Mexico.
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  • Antonio Flores-Tlacuahuac,

    1. Departamento de Ingeniería Química y Ciencias Químicas, Universidad Iberoamericana, Santa Fé, Prol. Paseo de la Reforma 880, 01210 México, DF, Mexico
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  • Eduardo Vivaldo-Lima,

    1. Facultad de Química, Departamento de Ingeniería Química, Universidad Nacional Autónoma de México, 04510 México, DF, Mexico
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  • José Ortiz-Cisneros

    1. Facultad de Ciencias Químicas, Universidad Autónoma de Coahuila, Blvd. Venustiano Carranza, Col. República 25280, Saltillo, Coahuila, Mexico
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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

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