Journal of Molecular Modeling

, Volume 17, Issue 7, pp 1767–1780

A versatile approach for modeling and simulating the tacticity of polymers

  • Massoud J. Miri
  • Benjamin P. Pritchard
  • H. N. Cheng
Original Paper

DOI: 10.1007/s00894-010-0880-8

Cite this article as:
Miri, M.J., Pritchard, B.P. & Cheng, H.N. J Mol Model (2011) 17: 1767. doi:10.1007/s00894-010-0880-8

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.

Figure

Enantiomorphic General (E-B Gen) 

Keywords

Computer modeling Pentads Single-site catalysts Stereospecific polymerization Tacticity 

Supplementary material

894_2010_880_MOESM1_ESM.doc (2 mb)
ESM 1(DOC 2.00 MB)

Copyright information

© Springer-Verlag (outside the USA) 2010

Authors and Affiliations

  • Massoud J. Miri
    • 1
  • Benjamin P. Pritchard
    • 1
  • H. N. Cheng
    • 2
  1. 1.Department of ChemistryRochester Institute of TechnologyRochesterUSA
  2. 2.Southern Regional Research CenterUSDA Agricultural Research ServiceNew OrleansUSA

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