Effects of chain length on Rouse modes and non-Gaussianity in linear and ring polymer melts

S Goto and K Kim and N Matubayasi, JOURNAL OF CHEMICAL PHYSICS, 155, 124901 (2021).

DOI: 10.1063/5.0061281

The dynamics of ring polymer melts are studied via molecular dynamics simulations of the Kremer-Grest bead-spring model. Rouse mode analysis is performed in comparison with linear polymers by changing the chain length. Rouse-like behavior is observed in ring polymers by quantifying the chain length dependence of the Rouse relaxation time, whereas a crossover from Rouse to reptation behavior is observed in linear polymers. Furthermore, the non-Gaussian parameters of the monomer bead displacement and chain center-of-mass displacement are analyzed. It is found that the non-Gaussianity of ring polymers is remarkably suppressed with slight growth for the center-of-mass dynamics at long chain length, which is in contrast to the growth in linear polymers for both the monomer bead and center-of-mass dynamics.

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