Simple and exact Monte Carlo algorithm for modelling of complex polymerization processes

S. Sosnowski

Published : 2011-08-30

Vol. 56 No. 7-8 (2011)

Simple and exact Monte Carlo algorithm for modelling of complex polymerization processes

S. Sosnowski

Abstract

A new, exact Monte Carlo algorithm for the simulation of living/controlled polymerization processes is proposed. In the algorithm macromolecules are represented by doubly linked lists, which are natural models of macromolecules. It allows modelling of elementary reactions by forming/breaking of links in the doubly linked list. As a result the algorithm has a very simple structure and high efficiency. All details of the modeled system: kinetics, molecular weight distributions, microstructure of macromolecules, etc., are accessible at any moment of simulation. Practical aspects of implementation of the new algorithm were emphasized: data structures, flowcharts, and source codes (Pascal).

Keywords

modelowanie komputerowe ; kinetyka ; rozkład ciężarów cząsteczkowych ; symulacja Monte Carlo ; mikrostruktura łańcucha computer modelling ; kinetics ; molecular weight distribution ; Monte Carlo simulation ; chain microstructure

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Sosnowski, S. (2011). Simple and exact Monte Carlo algorithm for modelling of complex polymerization processes. Polimery, 56(7-8), 549–557. Retrieved from https://ichp.vot.pl/index.php/p/article/view/944

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