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Cooling Rate Dependent Ellipsometry Measurements to Determine the Dynamics of Thin Glassy Films

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Published on: January 26, 2016

Glass transition of polymers: atomistic simulation versus experiments.

Armand Soldera¹, Noureddine Metatla

¹Department of Chemistry, Université de Sherbrooke, Sherbrooke, Québec, Canada J1K 2R1. Armand.Soldera@USherbrooke.ca

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|February 7, 2007

Summary

Atomistic simulations reveal the universality of the Williams-Landel-Ferry equation for polymer viscosity, confirming their role in studying glass transition dynamics. These simulations, when combined with experiments, help uncover atomic mechanisms influencing the glass transition temperature (Tg).

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Area of Science:

Polymer Science
Materials Science
Computational Chemistry

Background:

The glass transition temperature (Tg) in polymers is influenced by atomic interactions, making it a complex phenomenon to study.
Molecular modeling is increasingly vital for understanding polymer behavior, yet atomistic simulations face challenges due to long relaxation times.
Understanding the atomic-level mechanisms governing Tg is crucial for polymer design and application.

Purpose of the Study:

To investigate the influence of atomic functionality on the glass transition temperature (Tg) in polymers.
To demonstrate the applicability of atomistic simulations in revealing atomic aspects of polymer glass transition.
To validate the universality of the Williams-Landel-Ferry (WLF) equation using atomistic simulations.

Main Methods:

Atomistic simulations were employed to model polymer behavior and viscosity.
The thermal dependence of polymer viscosities was analyzed using the Williams-Landel-Ferry (WLF) equation.
Simulations were compared with experimental data and coarse-grained models.

Main Results:

The study confirmed the universality of the Williams-Landel-Ferry (WLF) equation for the experimental thermal dependence of polymer viscosities.
Atomistic simulations successfully demonstrated the ability to reveal atomic-level details influencing the glass transition.
The findings support the contribution of atomistic simulations to understanding polymer glass transition.

Conclusions:

Atomistic simulations are a valuable tool for studying the glass transition phenomenon in polymers.
The universality of the WLF equation is confirmed through atomistic simulations, linking molecular interactions to macroscopic properties.
Complementary use of atomistic simulations, experiments, and coarse-grained models is recommended for a comprehensive understanding of polymer glass transition theories.