M. Wulkow, THE SIMULATION OF MOLECULAR-WEIGHT DISTRIBUTIONS IN POLYREACTION KINETICS BY DISCRETE GALERKIN METHODS, Macromolecular theory and simulations, 5(3), 1996, pp. 393-416
This article describes the development of a comprehensive solver for t
he differential equations arising from the modeling of molecular weigh
t distributions in polyreactions. Based on a series of numerical devel
opments, the software package PREDICI combines new directions in mathe
matics, chemical computing and implementation. The algorithm is based
on a so-called discrete Galerkin h-p-method, which allows the efficien
t treatment of numerous polymerization reaction types. The abilities o
f the new concept are demonstrated on challenging examples.