A Fast Method to Compute the MSD and MWD of Polymer Populations Formed by Step‐Growth Polymerization of Polyfunctional Monomers Bearing A and B Coreactive Groups
L. Tom Hillegers, Aart Blokhuis, Johan J. M. Slot · Macromolecular Theory and Simulations · 2012
Abstract General step‐growth polymerization systems of order 2 are considered, i.e., systems of type “AfiBgi”, and a fast algorithmic method is presented to compute, at a given degree of conversion, the MSD and the MWD. The complete distribution is calculated; not just statistical averages of the polymer population such as $\overline {M} _{{\rm n}} $ or $\overline {M} _{{\rm w}} $ . For the computation of the low‐ and intermediate size/weight parts of the distribution curves, a set of recurrence relations is used. The high‐molecular size/weight parts of the curves (right tails) are computed using an accurate approximation derived from generating functions. In a previous paper, we applied our method to general order‐1 systems, i.e., systems of type “Afi”. magnified image