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A versatile approach for modeling and simulating the tacticity of polymers

Permanent URL:
http://handle.nal.usda.gov/10113/49960
File:
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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.
Author(s):
Miri, Massoud J. , Pritchard, Benjamin P. , Cheng, H.N.
Subject(s):
polymers , simulation models , statistical models , enantiomers , equations , computer software , user interface , nuclear magnetic resonance spectroscopy , polymerization
Format:
p. 1767-1780.
Note:
Includes references
Source:
Journal of molecular modeling 2011 July, v. 17, no. 7
Language:
English
Year:
2011
Collection:
Journal Articles, USDA Authors, Peer-Reviewed
Rights:
Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.