Francesco Zamponi

Mean-field theory of hard sphere glasses and jamming

Hard spheres are ubiquitous in condensed matter: they have been used as models for liquids, crystals, colloidal systems, granular systems, and powders. Packings of hard spheres are of even wider interest, as they are related to important problems in information theory, such as digitalization of signals, error correcting codes, and optimization problems. In three dimensions the densest packing of identical hard spheres has been proven to be the FCC lattice, and it is conjectured that the closest packing is ordered (a regular lattice, e.g, a crystal) in low enough dimension. Still, amorphous packings have attracted a lot of interest, because for polydisperse colloids and granular materials the crystalline state is not obtained in experiments for kinetic reasons. We review here a theory of amorphous packings, and more generally glassy states, of hard spheres that is based on the replica method: this theory gives predictions on the structure and thermodynamics of these states. In dimensions between two and six these predictions can be successfully compared with numerical simulations. We will also discuss the limit of large dimension where an exact solution is possible. Some of the results we present here have been already published, but others are original: in particular we improved the discussion of the large dimension limit and we obtained new results on the correlation function and the contact force distribution in three dimensions. We also try here to clarify the main assumptions that are beyond our theory and in particular the relation between our static computation and the dynamical procedures used to construct amorphous packings.

Dynamically correlated regions and configurational entropy in supercooled liquids

When a liquid is cooled below its melting temperature, if crystallization is avoided, it forms a glass. This phenomenon, called glass transition, is characterized by a marked increase of viscosity, about 14 orders of magnitude, in a narrow temperature interval. The microscopic mechanism behind the glass transition is still poorly understood. However, recently, great advances have been made in the identification of cooperative rearranging regions, or dynamical heterogeneities, i.e., domains of the liquid whose relaxation is highly correlated. The growth of the size of these domains is now believed to be the driving mechanism for the increase of the viscosity. Recently a tool to quantify the size of these domains has been proposed. We apply this tool to a wide class of materials to investigate the correlation between the size of the heterogeneities and their configurational entropy, i.e., the number of states accessible to a correlated domain. We find that the relaxation time of a given system, apart from a material dependent prefactor, is a universal function of the configurational entropy of a correlated domain. As a consequence, we find that, at the glass transition temperature, the size of the domains and the configurational entropy per unit volume are anticorrelated, as originally predicted by the Adam-Gibbs theory. Finally, we use our data to extract some exponents defined in the framework of the random first-order theory, a recent quantitative theory of the glass transition.

A fluctuation theorem for non-equilibrium relaxational systems driven by external forces

We discuss an extension of the fluctuation theorem to stochastic models that, in the limit of zero external drive, are not able to equilibrate with their environment, extending results presented by Sellitto (cond-mat/9809186). We show that if the entropy production rate is suitably defined, its probability distribution function verifies the Fluctuation Relation with the ambient temperature replaced by a (frequency-dependent) effective temperature. We derive modified Green-Kubo relations. We illustrate these results with the simple example of an oscillator coupled to a nonequilibrium bath driven by an external force. We discuss the relevance of our results for driven glasses and the diffusion of Brownian particles in out of equilibrium media and propose a concrete experimental strategy to measure the low frequency value of the effective temperature using the fluctuations of the work done by an ac conservative field. We compare our results to related ones that appeared in the literature recently.We discuss an extension of the fluctuation theorem to stochastic models that, in the limit of zero external drive, are not able to equilibrate with their environment, extending earlier results of Sellitto. We show that if the entropy production rate is suitably defined, its probability distribution function verifies the fluctuation relation with the ambient temperature replaced by a (frequency dependent) effective temperature. We derive modified Green–Kubo relations. We illustrate these results with the simple example of an oscillator coupled to a non-equilibrium bath driven by an external force. We discuss the relevance of our results for driven glasses and the diffusion of Brownian particles in out-of-equilibrium media and propose a concrete experimental strategy for measuring the low frequency value of the effective temperature using the fluctuations of the work done by an ac conservative field. We compare our results to related ones that appeared in the literature recently.

Molecular organization and dynamics of the melatonin MT1 receptor/RGS20/Gi protein complex reveal asymmetry of receptor dimers for RGS and Gi coupling

Functional asymmetry of G‐protein‐coupled receptor (GPCR) dimers has been reported for an increasing number of cases, but the molecular architecture of signalling units associated to these dimers remains unclear. Here, we characterized the molecular complex of the melatonin MT1 receptor, which directly and constitutively couples to Gi proteins and the regulator of G‐protein signalling (RGS) 20. The molecular organization of the ternary MT1/Gi/RGS20 complex was monitored in its basal and activated state by bioluminescence resonance energy transfer between probes inserted at multiple sites of the complex. On the basis of the reported crystal structures of Gi and the RGS domain, we propose a model wherein one Gi and one RGS20 protein bind to separate protomers of MT1 dimers in a pre‐associated complex that rearranges upon agonist activation. This model was further validated with MT1/MT2 heterodimers. Collectively, our data extend the concept of asymmetry within GPCR dimers, reinforce the notion of receptor specificity for RGS proteins and highlight the advantage of GPCRs organized as dimers in which each protomer fulfils its specific task by binding to different GPCR‐interacting proteins.

Landscapes and fragilities

The concept of fragility provides a possibility to rank different supercooled liquids on the basis of the temperature dependence of dynamic and/or thermodynamic quantities. We recall here the definitions of kinetic and thermodynamic fragility proposed in the last years and discuss their interrelations. At the same time we analyze some recently introduced models for the statistical properties of the potential energy landscape. Building on the Adam-Gibbs relation, which connects structural relaxation times to configurational entropy, we analyze the relation between statistical properties of the landscape and fragility. We call attention to the fact that the knowledge of number, energy depth, and shape of the basins of the potential energy landscape may not be sufficient for predicting fragility. Finally, we discuss two different possibilities for generating strong behavior.

Tipping Points in Macroeconomic Agent-Based Models

The aim of this work is to explore the possible types of phenomena that simple macroeconomic Agent-Based models (ABMs) can reproduce. We propose a methodology, inspired by statistical physics, that characterizes a model through its “phase diagram” in the space of parameters. Our first motivation is to understand the large macro-economic fluctuations observed in the “Mark I” ABM devised by Delli Gatti and collaborators. In this regard, our major finding is the generic existence of a phase transition between a “good economy” where unemployment is low, and a “bad economy” where unemployment is high. We then introduce a simpler framework that allows us to show that this transition is robust against many modifications of the model, and is generically induced by an asymmetry between the rate of hiring and the rate of firing of the firms. The unemployment level remains small until a tipping point, beyond which the economy suddenly collapses. If the parameters are such that the system is close to this transition, any small fluctuation is amplified as the system jumps between the two equilibria. We have explored several natural extensions of the model. One is to introduce a bankruptcy threshold, limiting the firms maximum level of debt-to-sales ratio. This leads to a rich phase diagram with, in particular, a region where acute endogenous crises occur, during which the unemployment rate shoots up before the economy can recover. We also introduce simple wage policies. This leads to inflation (in the “good” phase) or deflation (in the “bad” phase), but leaves the overall phase diagram of the model essentially unchanged. We have also explored the effect of simple monetary policies that attempt to contain rising unemployment and defang crises. We end the paper with general comments on the usefulness of ABMs to model macroeconomic phenomena, in particular in view of the time needed to reach a steady state that raises the issue of ergodicity in these models.

Universal microstructure and mechanical stability of jammed packings.

The mechanical properties of jammed packings depend sensitively on their detailed local structure. Here we provide a complete characterization of the pair correlation close to contact and of the force distribution of jammed frictionless spheres. In particular we discover a set of new scaling relations that connect the behavior of particles bearing small forces and those bearing no force but that are almost in contact. By performing systematic investigations for spatial dimensions d=3-10, in a wide density range and using different preparation protocols, we show that these scalings are indeed universal. We therefore establish clear milestones for the emergence of a complete microscopic theory of jamming. This description is also crucial for high-precision force experiments in granular systems.

The ideal glass transition of hard spheres.

We use the replica method to study the ideal glass transition of a liquid of identical hard spheres. We obtain estimates of the configurational entropy in the liquid phase, of the Kauzmann packing fraction phi(K), in the range of 0.58-0.62, and of the random close packing density phi(c), in the range of 0.64-0.67, depending on the approximation we use for the equation of state of the liquid. We also compute the pair-correlation function in the glassy states (i.e., dense amorphous packings) and we find that the mean coordination number at phi(c) is equal to 6. All these results compare well with numerical simulations and with other existing theories.We use the replica method to study the ideal glass transition of a liquid of identical Hard Spheres. We obtain estimates of the configurational entropy in the liquid phase, of the Kauzmann packing fraction, in the range 0.58--0.62, and of the random close packing density, in the range 0.64--0.67, depending on the approximation we use for the equation of state of the liquid. We also compute the pair correlation function in the glassy states (i.e., dense amorphous packings) and we find that the mean coordination number at random close packing is equal to 6. All these results compare well with numerical simulations and with other existing theories.

Exact theory of dense amorphous hard spheres in high dimension. II. The high density regime and the Gardner transition.

We consider the theory of the glass phase and jamming of hard spheres in the large space dimension limit. Building upon the exact expression for the free-energy functional obtained previously, we find that the random first order transition (RFOT) scenario is realized here with two thermodynamic transitions: the usual Kauzmann point associated with entropy crisis and a further transition at higher pressures in which a glassy structure of microstates is developed within each amorphous state. This kind of glass-glass transition into a phase dominating the higher densities was described years ago by Elisabeth Gardner, and may well be a generic feature of RFOT. Microstates that are small excitations of an amorphous matrix-separated by low entropic or energetic barriers-thus emerge naturally, and modify the high pressure (or low temperature) limit of the thermodynamic functions.

Exact theory of dense amorphous hard spheres in high dimension. III. The full replica symmetry breaking solution

In the first part of this paper, we derive the general replica equations that describe infinite-dimensional hard spheres at any level of replica symmetry breaking (RSB) and in particular in the fullRSB scheme. We show that these equations are formally very similar to the ones that have been derived for spin glass models, thus showing that the analogy between spin glasses and structural glasses conjectured by Kirkpatrick, Thirumalai, and Wolynes is realized in a strong sense in the mean field limit. We also suggest how the computation could be generalized in an approximate way to finite dimensional hard spheres. In the second part of the paper, we discuss the solution of these equations and we derive from it a number of physical predictions. We show that, below the Gardner transition where the 1RSB solution becomes unstable, a fullRSB phase exists and we locate the boundary of the fullRSB phase. Most importantly, we show that the fullRSB solution predicts correctly that jammed packings are isostatic, and allows one to compute analytically the critical exponents associated with the jamming transition, which are missed by the 1RSB solution. We show that these predictions compare very well with numerical results.