The simulation of molecular weight distributions in polyreaction kinetics by discrete Galerkin methods

This article describes the development of a comprehensive solver for the differential equations arising from the modeling of molecular weight distributions in polyreactions. Based on a series of numerical developments, the software package PREDICI combines new directions in mathematics, chemical computing and implementation. The algorithm is based on a so-called discrete Galerkin h-p-method, which allows the efficient treatment of numerous polymerization reaction types. The abilities of the new concept are demonstrated on challenging examples.