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The simulation was started from an ordered sample and the system thermalized for about 1 ns by velocity scaling at 300 K.The molecules were kept rigid using the Ciccotti et al. method (Ref. 27). The adopted potential model was the Williams potential (Ref. 28). At the end of the thermalization no residual information on the starting configuration was found.
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30
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33646640446
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note
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Calculations in progress by us in our laboratory on ethylene under high pressure have shown that increasing the sample size does not change the reaction mechanism and longer chains can be observed.
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