EVALUATION OF THE CHLORINE DISTRIBUTION I N CHLORINATED POLYETHYLENE BY USING MONTE-CARLO SIMULATION

The Monte Carlo method was applied to predict the chlorine distributio n in chlorinated polyethylene. interaction coefficients between chlori nes were determined from molecular orbital calculations. Effective par ameters to account for the synthetic condition were experimentally obt ained from NMR measurements. Since the simulation results for chlorine distribution are in good agreement with NMR experiments, we conclude that the approach is a useful method to evaluate the correlation betwe en reactivity and structure. Furthermore, it can also be applied to di fferent substitution and adsorption reactions.