Orientational and conformational correlations in deformed polymer chains with fixed end-to-end separation: A Brownian dynamics simulation study

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Abstract
Static and dynamic correlations between bond conformations and reorientations are examined by the Brownian dynamics simulation technique for polymer chains with fixed ends. Polyethylenelike model chains are considered. Rates of rotational isomeric transitions and time evolution of orientational correlations are analyzed for various extensions of the chain. The more extended chains exhibit the highest mobility in the short‐time scale but possess the lowest effective rate of rotational isomerization as follows from a hazard analysis covering time ranges up to 10 ns. The time decays of bond orientational correlations are reproducible by stretched exponential functions with exponent almost independent of chain extension. The imposition of fixed deformation at chain ends affects the orientational mobility of the chain down to the scale of individual bonds which may be observed from the biased evolution of time‐dependent distribution functions for bond spatial reorientations.