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Mutual Information in Molecular and Macromolecular Systems.
Antonio Tripodo1, Francesco Puosi2, Marco Malvaldi1
1Dipartimento di Fisica "Enrico Fermi", Università di Pisa, Largo B.Pontecorvo 3, I-56127 Pisa, Italy.
International Journal of Molecular Sciences
|September 10, 2021
Summary
Mutual information (MI) analysis reveals distinct particle clusters and enhances understanding of secondary relaxation in glass-forming liquids. This approach offers new insights into dynamical heterogeneity and relaxation mechanisms near the glass transition.
Area of Science:
- Condensed matter physics
- Materials science
- Computational chemistry
Background:
- Traditional time correlation functions are limited for analysing viscous liquids near the glass transition due to non-linearities.
- Information theory, specifically mutual information (MI), offers promising alternative analytical tools.
Purpose of the Study:
- To apply mutual information (MI) analysis to molecular dynamics simulations of glass-formers.
- To gain deeper insights into dynamical heterogeneity (DH) and secondary Johari-Goldstein (JG) relaxation processes near the glass transition (GT).
Main Methods:
- Utilized molecular dynamics simulations for molecular and macromolecular glass-formers.
- Applied information theory-based mutual information (MI) analysis to simulation data.
- Investigated particle mobility, relaxation properties, and bond orientation/displacement correlations.
Main Results:
- MI analysis identified two distinct particle populations with differing mobility and structures (filamentous vs. globular) in a molecular liquid with significant DH.
- MI provided clearer evidence of JG secondary relaxation and sharper insight into its DH in a polymer melt.
- Both DH and MI between bond orientation and displacement peaked at the time scales of primary and JG secondary relaxation.
Conclusions:
- MI-based analysis offers novel insights into the complex dynamics of glass-forming systems.
- The findings suggest a coupling between rotation and translation is crucial for understanding DH and relaxation in (macro)molecular systems.
- MI serves as a powerful tool for characterising relaxation and DH in viscous liquids near GT.
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