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Simulation of reversible chain transfer catalyzed polymerization (RTCP): effect of different iodide based catalysts

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Abstract

Monte Carlo kinetic simulation method was performed to study the reversible chain transfer catalyzed polymerization (RTCP) of styrene in 80°C. The effect of different iodide based catalysts (AI) was investigated on RTCP systems by simulating the chain length distribution, the depletion rate of polymerization ingredients, average molecular weights and the monomer conversion. In RTCP systems a narrow distribution was obtained compared to iodide-mediated polymerization. Superior reversible chain transfer reaction constants (ka and kda) led to a more uniform chain length distribution and a faster PDI decrement. In each RTCP system kda/ka ratio, designates the concentration of A* by dictating the dominant side of exchange equilibriums which specifies the number of cross-termination reactions. Addition of cross-termination reactions to the iodide-mediated polymerization system decreases the number of combination reactions leading to lower average molecular weights. Higher kda/ka ratios also consequences in faster catalyst depletions and lessen monomer conversions. On the other hand, PhE-I was found to deplete rapidly in RTCP systems, changing the nonlinear increase of the number average molecular weight to a linear pattern. The Monte Carlo simulation results were in a fine agreement with experimental data which were obtained from different RTCP systems.

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Authors and Affiliations

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

    Alireza Mahjub & Mahmood Torabi Angaji

  2. Department of Polymer Engineering and Color Technology, Amirkabir University of Technology, P.O. Box 158754413, Tehran, Iran

    Hadi Mohammadi

  3. Department of Polymer Engineering, Sahand University of Technology, P.O. Box 51335-1996, Tabriz, Iran

    Mehdi Salami-Kalajahi

Authors
  1. Alireza Mahjub
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  2. Hadi Mohammadi
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  3. Mehdi Salami-Kalajahi
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  4. Mahmood Torabi Angaji
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Correspondence to Mahmood Torabi Angaji.

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Mahjub, A., Mohammadi, H., Salami-Kalajahi, M. et al. Simulation of reversible chain transfer catalyzed polymerization (RTCP): effect of different iodide based catalysts. J Polym Res 19, 9740 (2012). https://doi.org/10.1007/s10965-011-9740-1

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  • DOI: https://doi.org/10.1007/s10965-011-9740-1

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