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Returning to Basics: Direct Integration of the Full Molecular‐Weight Distribution Equations in Addition Polymerization
Author(s) -
SaldívarGuerra Enrique,
InfanteMartínez Ramiro,
VivaldoLima Eduardo,
FloresTlacuahuac Antonio
Publication year - 2010
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200900072
Subject(s) - polymerization , radical polymerization , computer science , chemistry , mathematics , materials science , polymer , organic chemistry
Direct integration of the equations describing the full MWD in addition polymerization is shown to be feasible in reasonable computing times using standard computers for a considerable number of realistic systems. This is possible if the stiffness of the system is removed (if present) by the application of the QSSA, and the use of suitable numerical methods. This communication provides the basic ideas of a general method, based on the chemical nature of the system and the structure of the MWD equations. The application of the method provides additional insight on the dynamics and the underlying chemistry of the system. Examples of free radical polymerizations including controlled radical polymerization are offered, which can be solved in less than an hour on a PC.