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Boson peak, elasticity, and glass transition temperature in polymer glasses: Effects of the rigidity of chain bending.


ABSTRACT: The excess low-frequency vibrational spectrum, called boson peak, and non-affine elastic response are the most important particularities of glasses. Herein, the vibrational and mechanical properties of polymeric glasses are examined by using coarse-grained molecular dynamics simulations, with particular attention to the effects of the bending rigidity of the polymer chains. As the rigidity increases, the system undergoes a glass transition at a higher temperature (under a constant pressure), which decreases the density of the glass phase. The elastic moduli, which are controlled by the decrease of the density and the increase of the rigidity, show a non-monotonic dependence on the rigidity of the polymer chain that arises from the non-affine component. Moreover, a clear boson peak is observed in the vibrational density of states, which depends on the macroscopic shear modulus G. In particular, the boson peak frequency ?BP is proportional to [Formula: see text]. These results provide a positive correlation between the boson peak, shear elasticity, and the glass transition temperature.

SUBMITTER: Tomoshige N 

PROVIDER: S-EPMC6925306 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature

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Boson peak, elasticity, and glass transition temperature in polymer glasses: Effects of the rigidity of chain bending.

Tomoshige Naoya N   Mizuno Hideyuki H   Mori Tatsuya T   Kim Kang K   Matubayasi Nobuyuki N  

Scientific reports 20191220 1


The excess low-frequency vibrational spectrum, called boson peak, and non-affine elastic response are the most important particularities of glasses. Herein, the vibrational and mechanical properties of polymeric glasses are examined by using coarse-grained molecular dynamics simulations, with particular attention to the effects of the bending rigidity of the polymer chains. As the rigidity increases, the system undergoes a glass transition at a higher temperature (under a constant pressure), whi  ...[more]

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