Influence of chain topology and bond potential on the glass transition of polymer chains simulated with the bond fluctuation model

We report the results of the characterization of local Monte Carlo (MC) dynamics of an equilibrium bond fluctuation model polymer matrix (BFM), in time interval typical for MC simulations of non-linear optical phenomena in host-guest systems. The study contributes to the physical picture of the dynamical aspects of quasi-binary mosaic states characterized previously in the static regime. The polymer dynamics was studied at three temperatures (below, above and close to the glass transition), using time-dependent generalization of the static parameters which characterize local free volume and local mobility of the matrix. Those parameters play the central role in the kinetic MC model of host-guest systems. The analysis was done in terms of the probability distributions of instantaneous and time-averaged local parameters. The main result is the characterization of time scales characteristic of various local structural processes. Slowing down effects close to the glass transition are clearly marked. The approach yields an elegant geometric criterion for the glass transition temperature. A simplified quantitative physical picture of the dynamics of guest molecules dispersed in BFM matrix at low temperatures offers a starting point for stochastic modeling of host-guest systems.

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Dynamics of Polymer Melts above the Glass Transition: Monte Carlo Studies of the Bond Fluctuation Model

Macromolecules ◽

10.1021/ma961605b ◽

1997 ◽

Vol 30 (10) ◽

pp. 3075-3085 ◽

Cited By ~ 40

Author(s):

K. Okun ◽

M. Wolfgardt ◽

J. Baschnagel ◽

K. Binder

Keyword(s):

Monte Carlo ◽

Glass Transition ◽

Polymer Melts ◽

Monte Carlo Studies ◽

Bond Fluctuation ◽

Fluctuation Model

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A reactive bond fluctuation model (rBFM) for twin polymerization: Comparison of simulated morphologies with experimental data

Chemical Physics Letters ◽

10.1016/j.cplett.2018.10.016 ◽

2018 ◽

Vol 713 ◽

pp. 145-148 ◽

Cited By ~ 2

Author(s):

C. Huster ◽

K. Nagel ◽

S. Spange ◽

J. Prehl

Keyword(s):

Experimental Data ◽

Bond Fluctuation ◽

Fluctuation Model

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Conformation and segmental mobility of a diluted single polymer chain simulated with bond fluctuation model

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2012.03.027 ◽

2012 ◽

Vol 358 (12-13) ◽

pp. 1452-1458 ◽

Cited By ~ 2

Author(s):

R. Sabater i Serra ◽

C. Torregrosa-Cabanilles ◽

J.M. Meseguer-Dueñas ◽

J.L. Gómez Ribelles ◽

J. Molina-Mateo

Keyword(s):

Polymer Chain ◽

Segmental Mobility ◽

Single Polymer Chain ◽

Bond Fluctuation ◽

Fluctuation Model

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Glass Transition and Interfacial Segmental Dynamics in Polymer-Particle Composites

Rubber Chemistry and Technology ◽

10.5254/1.3548217 ◽

2008 ◽

Vol 81 (3) ◽

pp. 506-522 ◽

Cited By ~ 104

Author(s):

C. G. Robertson ◽

C. M. Roland

Keyword(s):

Glass Transition ◽

Relaxation Times ◽

Polymer Particle ◽

Polymer Chains ◽

Nano Particle ◽

Segmental Mobility ◽

Segmental Dynamics ◽

Reinforcing Fillers ◽

Segmental Relaxation ◽

Polymer Interaction

Abstract We review the literature concerned with the effect of proximity to a filler surface on the local segmental mobility of polymer chains. This mobility is commonly assessed from either the glass transition temperature, Tg, or the segmental relaxation times measured by mechanical, dielectric, or NMR spectroscopy. Published studies report increases, decreases, or no change in Tg upon the addition of carbon black, silica, and other reinforcing fillers. Similarly, the segmental relaxation times have been found to increase or be invariant to the presence of nanometer-sized particles. Some of these discrepancies can be ascribed to ambiguous methods of data analysis; others likely reflect the variation in filler-polymer interaction among different systems. There are unequivocal examples of polymers that have segmental dynamics and glass transitions unaffected by nano-particle reinforcement. However, the general principles governing the behavior remain to be clarified, with further work, focusing on the micromechanics at the particle interface, required for resolution of this important aspect of rubber science and technology.

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