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Coupling and decoupling between translational and rotational dynamics in a supercooled molecular liquid
1Institute for Molecular Science, Okazaki 444-8585, Japan.
In glass-forming liquids, translational and rotational dynamics show complex coupling. Simulations reveal that while relaxation times couple more strongly at lower temperatures, diffusivities appear to decouple due to limitations in rotational diffusion models.
Area of Science:
- Condensed Matter Physics
- Computational Chemistry
- Materials Science
Background:
- Understanding the dynamics of glass-forming liquids is crucial for materials science.
- Translational and rotational motions are key aspects of liquid dynamics.
Purpose of the Study:
- Investigate the coupling and decoupling between translational and rotational dynamics in a dumbbell liquid.
- Analyze the temperature dependence of these dynamics.
Main Methods:
- Employed molecular dynamics simulations.
- Studied a glass-forming liquid composed of dumbbells.
Main Results:
- Coupling between translational (tau_{q;{*}};{C}) and rotational (tau_{2}) relaxation times increases with decreasing temperature (T).
- Coupling between translational (D_{t}) and rotational (D_{r}) diffusivities decreases with decreasing T.
- The temperature dependence of D_{t} decouples from that of 1/tau_{2}.
Conclusions:
- The apparent decoupling of D_{t} and D_{r} is an artifact of the rotational diffusion constant's inadequacy in supercooled states.
- Growing dynamic length scales consistently explain the observed coupling and decoupling phenomena.
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