Mutual information does not detect growing correlations in the propensity of a model molecular liquid

A Tripodo and A Giuntoli and M Malvaldi and D Leporini, SOFT MATTER, 15, 6784-6790 (2019).

DOI: 10.1039/c9sm01143a

The dynamical spatial correlations detected by the mutual information (MI) in the isoconfigurational particle displacements of a monodisperse molecular viscous liquid are studied via molecular-dynamics simulations by changing considerably both the molecular mobility and the degree of dynamical heterogeneity. Different from atomic liquids, the MI correlation length does not grow on approaching the glass transition by considering the liquid both in full detail as a collection of monomers and as a coarse-grained ensemble of molecular centers of mass. In the detailed picture, it is found that: (i) the MI correlations between monomers are largely due to inter-molecular correlations, (ii) the MI length scale is numerically identical, within the errors, to the correlation length scale of the displacement direction, as drawn by conventional correlation functions. The time evolution of the MI spatial correlations complies with the scaling between the fast vibrational dynamics and the long-time relaxation. Our findings suggest that the characteristics of the MI length scale are markedly system-dependent and not obviously related to dynamical heterogeneity.

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