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Monte–Carlo Simulation of Ester Exchange Reactions in PET/PEN Blends

  1. Alireza Mahjub1,
  2. Seyed Hassan Jafari1,*,
  3. Hossein Ali Khonakdar2,
  4. Udo Wagenknecht3,
  5. Gert Heinrich3

Article first published online: 20 FEB 2013

DOI: 10.1002/mats.201200087

Issue

Macromolecular Theory and Simulations

Macromolecular Theory and Simulations

Volume 22, Issue 3, pages 207–216, March 2013

Additional Information

How to Cite

Mahjub, A., Jafari, S. H., Khonakdar, H. A., Wagenknecht, U. and Heinrich, G. (2013), Monte–Carlo Simulation of Ester Exchange Reactions in PET/PEN Blends. Macromol. Theory Simul., 22: 207–216. doi: 10.1002/mats.201200087

Author Information

  1. 1

    School of Chemical Engineering, University of Tehran, P.O. Box 11155-4563, Tehran, Iran

  2. 2

    Iran Polymer and Petrochemical Institute, P.O. Box 14965/115, Tehran, Iran

  3. 3

    Leibniz Institute of Polymer Research Dresden, Hohe Str. 6, D-01069 Dresden, Germany

*School of Chemical Engineering, University of Tehran, P.O. Box 11155-4563, Tehran, Iran

Publication History

  1. Issue published online: 19 MAR 2013
  2. Article first published online: 20 FEB 2013
  3. Manuscript Revised: 20 DEC 2012
  4. Manuscript Received: 16 DEC 2012

Funded by

  • Alexander von Humboldt foundation

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Keywords:

  • blends;
  • ester exchange reactions;
  • Monte–Carlo simulation;
  • PP/PET

Abstract

Thumbnail image of graphical abstract

Monte–Carlo kinetic simulations are performed to study exchange reactions in PET/PEN blends. Chain distribution of the blend is simulated at various mixing conditions. The average length of PET and PEN repeating units decreases with increasing exchange reactions. Derivative of heat flow is modeled at Tg region during mixing. Two peaks are observed on the derivative of heat flow curve at the early stages of mixing, indicating formation of an immiscible blend. With increasing mixing time, miscibility between two phases increasea and the peaks converge toward each other and finally form a single peak. The Monte–Carlo simulation results are in fine agreement with experimental data obtained from different systems.

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