Premium
Mathematical modelling of cationic alkene polymerization
Author(s) -
Freyer C. V.,
Nuyken O.
Publication year - 1988
Publication title -
makromolekulare chemie. macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 0258-0322
DOI - 10.1002/masy.19880130123
Subject(s) - cationic polymerization , polymerization , computer science , alkene , biological system , mechanism (biology) , biochemical engineering , statistical physics , chemistry , physics , polymer , polymer chemistry , catalysis , engineering , biochemistry , organic chemistry , quantum mechanics , biology
Abstract In recent years progress has been made in mathematical modelling of complicated chemical systems. Simulation of reactions with computational techniques offers an excellent method for testing the extent to which a reaction mechanism is indeed understood. After considering the principles of modelling and its advantages in general we present a new type of modelling of polymerizations and its advantages in particular. This method typically involves time‐stepwise integration of kinetic equations and works at a level in between macroscopic (= conventional kinetics) and microscopic (= molecular statistics). At this “semi‐microscopic” level reactants are discriminated not only by the functional groups but also by the chain lengths. Since this method additionally provides information on molecular mass distribution, better facilities to fit experimental data and, therefore, higher confidence in the accuracy of the model are achieved. With regard to cationic polymerization of alkenes there still is uncertainty of some mechanistic details. Showing the latest developments of our new method specially developed for polymerizations we will discuss our first results. Our objective is to apply the new method for kinetic investigations and to contribute new information on this field.