arXiv subjects

Maria Grazia Izzo

Publications and source records attributed to Maria Grazia Izzo.

7 recordsLinked to original sources

arXiv2026

Liquid-liquid phase transitions in dipolar liquids. Insights into Supercooled Water

Dipolar liquids combine two coupled degrees of freedom, translational and dipolar. Intriguingly, these two sectors can reside in distinct thermodynamic states, with the state of one sector possibly favoring a specific state of the other. The onset of ferroelectric order in dipolar liquids is an example of this mutual stabilization. Since this coupling is often encoded in interaction potentials, projecting out one sector to derive an effective interaction for the other can uncover the microscopic mechanism underlying this phenomenon. A coarse-grained theory in which the distance between nearest-neighbor particles depends on their dipolar interaction through a density-dependent mechanical compliance shows that a ferroelectric transition can trigger a liquid-liquid transition. It also predicts a first-order liquid-liquid transition in the paraelectric phase that can in turn induce ferroelectric ordering. The anisotropic dipolar-dependent soft-core interaction is shown to lead to an effective Jagla-like isotropic two-length-scale interaction, known to support liquid-liquid phase transitions. Here, however, the two-length-scale pattern depends on density and dipolar configuration, becoming sensitive to dipolar order. Analysis of supercooled TIP4P/Ice water numerical simulations shows that first-coordination-shell features of pair correlation functions are sensitive to dipolar interaction, supporting the coarse-grained theory foundations. Comparison of low- and high-density liquid water reveals enhanced spatial anisotropy of the first coordination shell in the low-density liquid, with increased effective excluded volume, showing that the liquid-liquid transition involves structural changes within the first shell, beyond reorganization of the interstitial region and tetrahedral order. These findings point to a role for dipolar interactions in supercooled water liquid-liquid phase transition.

cond-mat.soft↗

arXiv2024

The interplay between liquid-liquid and ferroelectric phase transitions in supercooled water

The distinctive characteristics of water, evident in its thermodynamic anomalies, have implications across disciplines from biology to geophysics. Considered a valid hypothesis to rationalize its unique properties, a liquid-liquid phase transition in water's supercooled regime has nowadays been observed in several molecular dynamics simulations and is being actively researched experimentally. Here, we highlight intriguing and far-reaching implications of water: the ferroelectric and liquid-liquid phase transitions can be designed as two facets of the same underlying phenomenon. Our results are based on the analysis of extensive molecular dynamics simulations and are explained in the context of a classical density functional theory in mean-field approximation valid for a polar liquid. The theory underpins the potential role of ferroelectricity in promoting the liquid-liquid phase transition. The existence of ferroelectric order in supercooled low-density liquid water is confirmed by the observation in molecular dynamics simulations of collective modes in polarization fluctuations dynamics, traceable to spontaneous breaking of continuous rotational symmetry. Our work opens the door to new experimental investigations of the static and dynamic behavior of water polarization.

cond-mat.soft↗

arXiv2024

Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations

Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water, whereby two distinct liquid phases of different densities coexist. Analysing long molecular dynamics simulations performed using deep neural-network force fields trained to accurate quantum mechanical data, we demonstrate that the low-density liquid phase displays a strong propensity toward spontaneous polarization, as witnessed by large and long-lived collective dipole fluctuations. Our findings suggest that the dynamical stability of the low-density phase, and hence the transition from high-density to low-density liquid, is triggered by a collective process involving an accumulation of rotational angular jumps, which could ignite large dipole fluctuations. This dynamical transition involves subtle changes in the electronic polarizability of water molecules which affects their rotational mobility within the two phases. These findings hold the potential for catalyzing new activity in the search for dielectric-based probes of the putative second critical point.

cond-mat.soft↗

arXiv2023

Heat conductivity from energy-density fluctuations

We present a method, based on the classical Green-Kubo theory of linear response, to compute the heat conductivity of extended systems, leveraging energy-density, rather than energy-current, fluctuations, thus avoiding the need to devise an analytical expression for the macroscopic energy flux. The implementation of this method requires the evaluation of the long-wavelength and low-frequency limits of a suitably defined correlation function, which we perform using a combination of recently-introduced cepstral-analysis and Bayesian extrapolation techniques. Our methodology is demonstrated against standard current-based Green-Kubo results for liquid argon and water, and compared with a recently proposed similar technique, which utilizes mass-density, instead of energy-density, fluctuations.

cond-mat.mtrl-sci↗

arXiv2022

Worldwide bilateral geopolitical interactions network inferred from national disciplinary profiles

A disciplinary profile of a country is defined as the versor whose components are the numbers of articles produced in a given discipline divided the overall production of the country. Starting from the Essential Science Indicators (ESI) schema of classification of subject area, we obtained the yearly disciplinary profiles of a worldwide graph, where on each node sits a country, in the two time intervals [1980-1988] and [1992-2017], the fall of the Berlin Wall being the watershed. We analyse the empirical pairwise cross-correlation matrices of the time series of disciplinary profiles. The contrast with random matrix theory proves that, beyond measurement noise, the empirical cross-correlation matrices bring genuine information. Arising from the Shannon theorem as the least-structured model consistent with the measured pairwise correlations, the stationary probability distribution of disciplinary profiles can be described by a Boltzmann distribution related to a generalized $n_d$-dimensional Heisenberg model. The set of network interactions of the Heisenberg model have been inferred and to it they have been applied two clusterization methods, hierarchical clustering and principal component analysis. On a geopolitical plane this allow to obtain a characterization of the worldwide bilateral interactions based on physical modeling. A simple geopolitical analysis reveals the consistency of the results obtained and gives a boost to deeper historical analysis. In order to obtain the optimal set of pairwise interactions we used a Pseudo-Likelihood approach. We analytically computed the Pseudo-Likelihood and its gradient. The analytical computations deserve interest in whatever inference Bayesian problem involving a $n_d$-dimensional Heisenberg model.

physics.soc-ph↗

arXiv2019

Rayleigh anomalies and disorder-induced mixing of polarizations at nanoscale in amorphous solids. Testing 1-octyl-3-methylimidazolium chloride glass

Acoustic excitations in topologically disordered media at mesoscale present anomalous features with respect to the Debye's theory. In a three-dimensional medium an acoustic excitation is characterized by its phase velocity, intensity and polarization. The so-called Rayleigh anomalies, which manifest in attenuation and retardation of the acoustic excitations, affect the first two properties. The topological disorder is, however, expected to influence also the third one. Acoustic excitations with a well-defined polarization in the continuum limit present indeed a so-called mixing of polarizations at nanoscale, as attested by experimental observations and Molecular Dynamics simulations. We provide a comprehensive experimental characterization of acoustic dynamics properties of a selected glass, 1-octyl-3-methylimidazolium chloride glass, whose heterogeneous structure at nanoscale is well-assessed. Distinctive features, which can be related to the occurrence of the Rayleigh anomalies and of the mixing of polarizations are observed. We develop, in the framework of the Random Media Theory, an analytical model that allows a quantitative description of all the Rayleigh anomalies and the mixing of polarizations. Contrast between theoretical and experimental features for the selected glass reveals an excellent agreement. The quantitative theoretical approach permits thus to demonstrate how the mixing of polarizations generates distinctive feature in the dynamic structure factor of glasses and to unambiguously identify them. The robustness of the proposed theoretical approach is validated by its ability to describe as well transverse acoustic dynamics.

cond-mat.dis-nn↗

arXiv2018

The mixing of polarizations in the acoustic excitations of disordered media with local isotropy

An approximate solution of the Dyson equation related to a stochastic Helmholtz equation, which describes the acoustic dynamics of a three-dimensional isotropic random medium with elastic tensor fluctuating in space, is obtained in the framework of the Random Media Theory. The wavevector-dependence of the self-energy is preserved, thus allowing a description of the acoustic dynamics at wavelengths comparable with the size of heterogeneity domains. This in turn permits to quantitatively describe the mixing of longitudinal and transverse dynamics induced by the medium's elastic heterogeneity and occurring at such wavelengths. A functional analysis aimed to attest the mathematical coherence and to define the region of validity in the frequency-wavevector plane of the proposed approximate solution is presented, with particular emphasis dedicated to the case of disorder characterized by an exponential decay of the covariance function.

cond-mat.dis-nn↗