A versatile approach for modeling and simulating the tacticity of polymers.
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.
Department of Chemistry, Rochester Institute of Technology, Rochester, NY 14623, USA. mjmsch@rit.edu
Massoud J
MJ
Miri
Benjamin P
BP
Pritchard
H N
HN
Cheng
D000465:Algorithms; D003198:Computer Simulation; D008958:Models, Molecular; D058105:Polymerization; D011108:Polymers / Q000737:chemistry*; D012984:Software; D013237:Stereoisomerism
D011108:Polymers