Abstract
Monte Carlo simulation was carried out to specify the most probable model sequence and to reveal the sequence distribution of chlorines in chlorinated polyethylene(CPE). The simulation was also applied to study those of hydrogenated poly(vinyl chloride)(HPVC) and vinyl chloride—ethylene copolymer(VC—Et) for a comparison with those of CPE. The simulation was executed with the conditional probabilities of the second order defined in terms of the actual existence probabilities of triads which can be obtained by NMR spectroscopy. Monitor quantities relating to long methylene sequence and degree of chlorination were introduced into the simulation as a criterion of a convergence. When the convergence conditions were satisfied after a few trials, a linear model sequence composed of one thousand carbons was considered to be the most probable.From the inspection of the model sequence thus determined, it can be pointed out that the distribution of chlorine atoms along the CPE chain is substantially random, being different from those of HPVC and VC—Et. The sequence distribution of various chemical units in the molecular chain was also determined readily and quantitatively without any contradiction by reckoning each sequential unit along the model sequence.
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Saito, T., Matsumura, Y. Determination of the Sequence Distribution of Chlorines in Chlorinated Polyethylenes with the Aid of Monte Carlo Simulation. Polym J 4, 124–135 (1973). https://doi.org/10.1295/polymj.4.124
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DOI: https://doi.org/10.1295/polymj.4.124