Anna Bodrova

Geometry-Induced Superdiffusion in Driven Crowded Systems

Recent molecular dynamics simulations of glass-forming liquids revealed superdiffusive fluctuations associated with the position of a tracer particle (TP) driven by an external force. Such an anomalous response, whose mechanism remains elusive, has been observed up to now only in systems close to their glass transition, suggesting that this could be one of its hallmarks. Here, we show that the presence of superdiffusion is in actual fact much more general, provided that the system is crowded and geometrically confined. We present and solve analytically a minimal model consisting of a driven TP in a dense, crowded medium in which the motion of particles is mediated by the diffusion of packing defects, called vacancies. For such nonglass-forming systems, our analysis predicts a long-lived superdiffusion which ultimately crosses over to giant diffusive behavior. We find that this trait is present in confined geometries, for example long capillaries and stripes, and emerges as a universal response of crowded environments to an external force. These findings are confirmed by numerical simulations of systems as varied as lattice gases, dense liquids, and granular fluids.

Size distribution of particles in Saturn’s rings from aggregation and fragmentation

Significance Although it is well accepted that the particle size distribution in Saturn’s rings is not primordial, it remains unclear whether the observed distribution is unique or universal, that is, whether it is determined by the history of the rings and details of the particle interaction or whether the distribution is generic for all planetary rings. We show that a power-law size distribution with large-size cutoff, as observed in Saturn’s rings, is universal for systems where a balance between aggregation and disruptive collisions is steadily sustained. Hence, the same size distribution is expected for any ring system where collisions play a role, like the Uranian rings, the recently discovered rings of Chariklo and Chiron, and possibly rings around extrasolar objects. Saturn’s rings consist of a huge number of water ice particles, with a tiny addition of rocky material. They form a flat disk, as the result of an interplay of angular momentum conservation and the steady loss of energy in dissipative interparticle collisions. For particles in the size range from a few centimeters to a few meters, a power-law distribution of radii, ∼r−q with q≈3, has been inferred; for larger sizes, the distribution has a steep cutoff. It has been suggested that this size distribution may arise from a balance between aggregation and fragmentation of ring particles, yet neither the power-law dependence nor the upper size cutoff have been established on theoretical grounds. Here we propose a model for the particle size distribution that quantitatively explains the observations. In accordance with data, our model predicts the exponent q to be constrained to the interval 2.75≤q≤3.5. Also an exponential cutoff for larger particle sizes establishes naturally with the cutoff radius being set by the relative frequency of aggregating and disruptive collisions. This cutoff is much smaller than the typical scale of microstructures seen in Saturn’s rings.

Negative Normal Restitution Coefficient Found in Simulation of Nanocluster Collisions

The oblique impacts of nanoclusters are studied theoretically and by means of molecular dynamics. In simulations we explore two models--Lennard-Jones clusters and particles with covalently bonded atoms. In contrast with the case of macroscopic bodies, the standard definition of the normal restitution coefficient yields for this coefficient negative values for oblique collisions of nanoclusters. We explain this effect and propose a proper definition of the restitution coefficient which is always positive. We develop a theory of an oblique impact based on a continuum model of particles. A surprisingly good agreement between the macroscopic theory and simulations leads to the conclusion that macroscopic concepts of elasticity, bulk viscosity, and surface tension remain valid for nanoparticles of a few hundred atoms.

Underdamped scaled Brownian motion: (non-)existence of the overdamped limit in anomalous diffusion

It is quite generally assumed that the overdamped Langevin equation provides a quantitative description of the dynamics of a classical Brownian particle in the long time limit. We establish and investigate a paradigm anomalous diffusion process governed by an underdamped Langevin equation with an explicit time dependence of the system temperature and thus the diffusion and damping coefficients. We show that for this underdamped scaled Brownian motion (UDSBM) the overdamped limit fails to describe the long time behaviour of the system and may practically even not exist at all for a certain range of the parameter values. Thus persistent inertial effects play a non-negligible role even at significantly long times. From this study a general questions on the applicability of the overdamped limit to describe the long time motion of an anomalously diffusing particle arises, with profound consequences for the relevance of overdamped anomalous diffusion models. We elucidate our results in view of analytical and simulations results for the anomalous diffusion of particles in free cooling granular gases.

Ultraslow scaled Brownian motion

We define and study in detail utraslow scaled Brownian motion (USBM) characterized by a time dependent diffusion coefficient of the form . For unconfined motion the mean squared displacement (MSD) of USBM exhibits an ultraslow, logarithmic growth as function of time, in contrast to the conventional scaled Brownian motion. In a harmonic potential the MSD of USBM does not saturate but asymptotically decays inverse-proportionally to time, reflecting the highly non-stationary character of the process. We show that the process is weakly non-ergodic in the sense that the time averaged MSD does not converge to the regular MSD even at long times, and for unconfined motion combines a linear lag time dependence with a logarithmic term. The weakly non-ergodic behaviour is quantified in terms of the ergodicity breaking parameter. The USBM process is also shown to be ageing: observables of the system depend on the time gap between initiation of the test particle and start of the measurement of its motion. Our analytical results are shown to agree excellently with extensive computer simulations.

A model of ballistic aggregation and fragmentation

A simple model of ballistic aggregation and fragmentation is proposed. The model is characterized by two energy thresholds, Eagg and Efrag, which demarcate different types of impacts: if the kinetic energy of the relative motion of a colliding pair is smaller than Eagg or larger than Efrag, particles respectively merge or break; otherwise they rebound. We assume that particles are formed from monomers which cannot split any further and that in a collision-induced fragmentation the larger particle splits into two fragments. We start from the Boltzmann equation for the mass–velocity distribution function and derive Smoluchowski-like equations for concentrations of particles of different mass. We analyze these equations analytically, solve them numerically and perform Monte Carlo simulations. When aggregation and fragmentation energy thresholds do not depend on the masses of the colliding particles, the model becomes analytically tractable. In this case we show the emergence of the two types of behavior: the regime of unlimited cluster growth arises when fragmentation is (relatively) weak and the relaxation towards a steady state occurs when fragmentation prevails. In a model with mass-dependent Eagg and Efrag the evolution with a crossover from one of the regimes to another has been detected.

Nonergodic dynamics of force-free granular gases

Brownian motion is ergodic in the Boltzmann-Khinchin sense that long time averages of physical observables such as the mean squared displacement provide the same information as the corresponding ensemble average, even at out-of-equilibrium conditions. This property is the fundamental prerequisite for single particle tracking and its analysis in simple liquids. We study analytically and by event-driven molecular dynamics simulations the dynamics of force-free cooling granular gases and reveal a violation of ergodicity in this Boltzmann-Khinchin sense as well as distinct ageing of the system. Such granular gases comprise materials such as dilute gases of stones, sand, various types of powders, or large molecules, and their mixtures are ubiquitous in Nature and technology, in particular in Space. We treat-depending on the physical-chemical properties of the inter-particle interaction upon their pair collisions-both a constant and a velocity-dependent (viscoelastic) restitution coefficient ε. Moreover we compare the granular gas dynamics with an effective single particle stochastic model based on an underdamped Langevin equation with time dependent diffusivity. We find that both models share the same behaviour of the ensemble mean squared displacement (MSD) and the velocity correlations in the limit of weak dissipation. Qualitatively, the reported non-ergodic behaviour is generic for granular gases with any realistic dependence of ε on the impact velocity of particles.

Intermediate Regimes in Granular Brownian Motion: Superdiffusion and Subdiffusion

Brownian motion in a granular gas in a homogeneous cooling state is studied theoretically and by means of molecular dynamics. We use the simplest first-principles model for the impact-velocity dependent restitution coefficient, as it follows for the model of viscoelastic spheres. We reveal that for a wide range of initial conditions the ratio of granular temperatures of Brownian and bath particles demonstrates complicated nonmonotonic behavior, which results in a transition between different regimes of Brownian dynamics: It starts from the ballistic motion, switches later to a superballistic one, and turns at still later times into subdiffusion; eventually normal diffusion is achieved. Our theory agrees very well with the molecular dynamics results, although extreme computational costs prevented us from detecting the final diffusion regime. Qualitatively, the reported intermediate diffusion regimes are generic for granular gases with any realistic dependence of the restitution coefficient on the impact velocity.

Aging underdamped scaled Brownian motion: Ensemble- and time-averaged particle displacements, nonergodicity, and the failure of the overdamping approximation

We investigate both analytically and by computer simulations the ensemble- and time-averaged, nonergodic, and aging properties of massive particles diffusing in a medium with a time dependent diffusivity. We call this stochastic diffusion process the (aging) underdamped scaled Brownian motion (UDSBM). We demonstrate how the mean squared displacement (MSD) and the time-averaged MSD of UDSBM are affected by the inertial term in the Langevin equation, both at short, intermediate, and even long diffusion times. In particular, we quantify the ballistic regime for the MSD and the time-averaged MSD as well as the spread of individual time-averaged MSD trajectories. One of the main effects we observe is that, both for the MSD and the time-averaged MSD, for superdiffusive UDSBM the ballistic regime is much shorter than for ordinary Brownian motion. In contrast, for subdiffusive UDSBM, the ballistic region extends to much longer diffusion times. Therefore, particular care needs to be taken under what conditions the overdamped limit indeed provides a correct description, even in the long time limit. We also analyze to what extent ergodicity in the Boltzmann-Khinchin sense in this nonstationary system is broken, both for subdiffusive and superdiffusive UDSBM. Finally, the limiting case of ultraslow UDSBM is considered, with a mixed logarithmic and power-law dependence of the ensemble- and time-averaged MSDs of the particles. In the limit of strong aging, remarkably, the ordinary UDSBM and the ultraslow UDSBM behave similarly in the short time ballistic limit. The approaches developed here open ways for considering other stochastic processes under physically important conditions when a finite particle mass and aging in the system cannot be neglected.

Smoluchowski aggregation–fragmentation equations: Fast numerical method to find steady-state solutions

In this paper, we propose an efficient and fast numerical method of finding a stationary solution of large systems of aggregation–fragmentation equations of Smoluchowski type for concentrations of reacting particles. This method is applicable when the stationary concentrations steeply decrease with increasing aggregate size, which is fulfilled for the most important cases. We show that under rather mild restrictions, imposed on the kernel of the Smoluchowski equation, the following numerical procedure may be used: First, a complete solution for a relatively small number of equations (a “seed system”) is generated and then the result is exploited in a fast iterative scheme. In this way the new approach allows to obtain a steady-state solution for rather large systems of equations, by orders of magnitude faster than the standard schemes.