Rouse Mode Analysis of Chain Relaxation in Homopolymer Melts | Zendy

Jagannathan T. Kalathi | Zendy; Sanat K. Kumar | Zendy; Michael Rubinstein | Zendy; Gary S. Grest | Zendy

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Rouse Mode Analysis of Chain Relaxation in Homopolymer Melts

Author(s) -

Jagannathan T. Kalathi,

Sanat K. Kumar,

Michael Rubinstein,

Gary S. Grest

Publication year - 2014

Publication title -

macromolecules

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.994

H-Index - 313

eISSN - 1520-5835

pISSN - 0024-9297

DOI - 10.1021/ma500900b

Subject(s) - relaxation (psychology) , quantum entanglement , chain (unit) , exponent , diffusion , polymer , chemical physics , statistical physics , molecular dynamics , chemistry , monomer , exponential function , thermodynamics , physics , computational chemistry , nuclear magnetic resonance , quantum mechanics , mathematics , psychology , social psychology , mathematical analysis , linguistics , quantum , philosophy

We use molecular dynamics simulations of the Kremer-Grest (KG) bead-spring model of polymer chains of length between 10 and 500, and a closely related analogue that allows for chain crossing, to clearly delineate the effects of entanglements on the length-scale-dependent chain relaxation in polymer melts. We analyze the resulting trajectories using the Rouse modes of the chains and find that entanglements strongly affect these modes. The relaxation rates of the chains show two limiting effective monomeric frictions, with the local modes experiencing much lower effective friction than the longer modes. The monomeric relaxation rates of longer modes vary approximately inversely with chain length due to kinetic confinement effects. The time-dependent relaxation of Rouse modes has a stretched exponential character with a minimum of stretching exponent in the vicinity of the entanglement chain length. None of these trends are found in models that allow for chain crossing. These facts, in combination, argue for the confined motion of chains for time scales between the entanglement time and their ultimate free diffusion.

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