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“Monte Carlo kinetics” for the simulation of photoreactions in polymers
Author(s) -
Fuhrmann Thomas,
Kunze Matthias,
Wendorff Joachim H.
Publication year - 1998
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/(sici)1521-3919(19980701)7:4<421::aid-mats421>3.0.co;2-t
Subject(s) - isomerization , polymer , amorphous solid , kinetics , monte carlo method , birefringence , glass transition , thermal , rigidity (electromagnetism) , chemical physics , materials science , reaction rate constant , statistical physics , chemistry , thermodynamics , optics , physics , crystallography , organic chemistry , composite material , quantum mechanics , statistics , mathematics , catalysis
We present a new method for describing photokinetics in the liquid crystalline or amorphous glassy state of polymers. A stochastic model has been developed in order to simulate the ordering process in azo side chain polymers which is induced by photoselective isomerization cycles. The dependence of the reorientation process on photochemical and thermal transition rate constants as well as the influence of matrix rigidity and cooperative interactions between the side chains is explained. With additional information about the molecular polarizabilities, the optical properties of the system, e.g. the evolution of birefringence, can be evaluated directly by this method.