Information-Theoretic Measurements of Coupling between Structure and Dynamics in Glass Formers

2014/02/27 by Robert L. Jack, Andrew J. Dunleavy, C. Patrick Royall · 1 citation
Materials Science · Physics and Astronomy · #Computer science #Coupling (piping) #Dynamics (music) #Energy (signal processing) #Function (biology) #Glass properties and applications #Material Dynamics and Properties #Materials science #Mutual information #Observable #Physics #Quantum mechanics #Statistical physics #Theoretical and Computational Physics #cond-mat.stat-mech

paper · pdf · doi:10.1103/physrevlett.113.095703

published as Phys. Rev. Lett. 113, 095703 (2014) · 10 pages, 7 figs

arxiv created 2014/02/27 · openalex publication_date 2014/08/28 · arxiv updated 2014/09/05 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

We analyze connections between structure and dynamics in two model glass formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural observables. We consider the predictive power of normal modes, locally favored structures, and coarse-grained measurements of local energy and density. The mutual information allows the influence of the liquid structure on the dynamics to be analyzed quantitatively as a function of time, showing that normal modes give the most useful predictions on short time scales while local energy and density are most strongly predictive at long times.

Citations

• Structure and dynamics of glass formers: Predictability at large length scales
• DynamO: a free \cal O(N) general event‐driven molecular dynamics simulator
• Molecular dynamics study of melting and freezing of small Lennard-Jones clusters
• Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures
• Los fieles difuntos
• Bayesian and Quasi-Bayesian Estimators for Mutual Information from Discrete Data
• Theory of Structural Glasses and Supercooled Liquids
• Supercooled Liquids and Glasses
• Heterogeneous dynamics, marginal stability and soft modes in hard sphere glasses
• Spatially Heterogeneous Dynamics in Supercooled Liquids

Cited by

• Computational methods toward ultrastable glasses

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• Structure-Dynamics Correlation and Its Link to Fragility and Dynamic Heterogeneity