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A versatile approach for modeling and simulating the tacticity of polymers

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Abstract

We are introducing a versatile computerized approach to model and simulate polymer tacticities using seven single-stage statistical models. The theory behind the models, e.g., Bovey’s versus Price’s, Bernoullian, 1st or 2nd order Markovian, enantiomeric types, and combinations thereof is explained. One of the models, "E-B gen", which can be used to produce four types of enantiomorphically controlled tacticities, and the pentad distribution for the model "E-M1" are reported here for the first time. The relations of chain-end controlled models to binary copolymerizations are discussed in detail, and equations for the conversion of tacticity based probabilities to reactivity ratios to obtain related n-ad distributions are presented. The models were applied to 20 polymers with exemplary tacticities found in the literature. A related software program (“Polytact”) based on Microsoft’s Excel has been designed to calculate all relevant characteristics of the polymer tacticity and to present them in graphical form in a user-friendly manner. The program can be used to produce graphs of the triad, pentad and sequence length distributions and a simulation of 50 monomer repeat units in the polymer for each of the seven models. One of the main intended uses of the program is to compare the computed n-ad distributions to those of experimental polymers obtained from NMR spectroscopy and to gain insight into the polymerization mechanisms.

Enantiomorphic General (E-B Gen) 

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Authors and Affiliations

  1. Department of Chemistry, Rochester Institute of Technology, Rochester, NY, 14623, USA

    Massoud J. Miri & Benjamin P. Pritchard

  2. Southern Regional Research Center, USDA Agricultural Research Service, 1100 Robert E. Lee Blvd, New Orleans, LA, 70124, USA

    H. N. Cheng

Authors
  1. Massoud J. Miri
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  2. Benjamin P. Pritchard
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  3. H. N. Cheng
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Correspondence to Massoud J. Miri.

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Miri, M.J., Pritchard, B.P. & Cheng, H.N. A versatile approach for modeling and simulating the tacticity of polymers. J Mol Model 17, 1767–1780 (2011). https://doi.org/10.1007/s00894-010-0880-8

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  • DOI: https://doi.org/10.1007/s00894-010-0880-8

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