Reaction Engineering, Kinetics, and Catalysis

Obtaining the kinetic function of depolymerization from evolving molecular weight distribution data–an inverse problem

  1. Y. Leong Yeow1,*,
  2. Bifei Guan1,
  3. Liang Wu1,
  4. Tze-Ming Yap1,
  5. Jong-Leng Liow2,
  6. Yee-Kwong Leong3

Article first published online: 3 JUL 2012

DOI: 10.1002/aic.13878

Issue

AIChE Journal

AIChE Journal

Volume 59, Issue 3, pages 912–922, March 2013

Additional Information

How to Cite

Yeow, Y. L., Guan, B., Wu, L., Yap, T.-M., Liow, J.-L. and Leong, Y.-K. (2013), Obtaining the kinetic function of depolymerization from evolving molecular weight distribution data–an inverse problem. AIChE J., 59: 912–922. doi: 10.1002/aic.13878

Author Information

  1. 1

    Dept. of Chemical and Biomolecular Engineering, The University of Melbourne, Victoria, Australia

  2. 2

    School of Engineering and Information Technology, The University of New South Wales at ADFA, Canberra, ACT, Australia

  3. 3

    School of Mechanical and Chemical Engineering, University of Western Australia, Crawley, Australia

*Correspondence concerning this article should be addressed to Y. L. Yeow at yly@unimelb.edu.au.

Publication History

  1. Issue published online: 20 FEB 2013
  2. Article first published online: 3 JUL 2012
  3. Accepted manuscript online: 21 JUN 2012 12:31PM EST
  4. Manuscript Revised: 2 JUN 2012
  5. Manuscript Received: 7 MAR 2012

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Keywords:

  • computational chemistry (kinetics/thermo);
  • polymerization;
  • reaction kinetics;
  • flocculation

Depolymerization of macromolecules is generally regarded as a first order process with a kinetic function that depends on the molecular weights of the fragmenting molecule and fragmentation products. This article describes a computation scheme for obtaining the kinetic function from observed molecular weight distribution (MWD) data. The integro-differential equation used by most investigators to compute MWD with some assumed kinetic function is reformulated as an inverse problem in which the kinetic function is treated as the unknown to be extracted from evolving MWD data. A numerical procedure based on two consecutive applications of Tikhonov regularization is developed to solve this inverse problem. It gives the kinetic function as the solution of a set of linear algebraic equations. Implementation of this procedure is described in full and its performance is assessed by applying it to simulated MWD data. A number of issues associated with discretization and regularization are discussed. © 2012 American Institute of Chemical Engineers AIChE J, 59: 912–922, 2013

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