Supercluster states and phase transitions in aggregation-fragmentation processes.

We study the evolution of aggregates triggered by collisions with monomers that either lead to the attachment of monomers or the break-up of aggregates into constituting monomers. Depending on parameters quantifying addition and break-up rates, the system falls into a jammed or a steady state. Supercluster states (SCSs) are very peculiar nonextensive jammed states that also arise in some models. Fluctuations underlie the formation of the SCSs. Conventional tools, such as the van Kampen expansion, apply to small fluctuations. We go beyond the van Kampen expansion and determine a set of critical exponents quantifying SCSs. We observe continuous and discontinuous phase transitions between the states. Our theoretical predictions are in good agreement with numerical results.

Collision of nanoparticles of covalently bound atoms: Impact of stress-dependent adhesion.

The impact of nanoparticles (NPs) composed of atoms with covalent bonding is investigated numerically and theoretically. We use recent models of covalent bonding of carbon atoms and elaborate a numerical model of amorphous carbon (a-C) NPs, which may be applied for modeling soot particles. We compute the elastic moduli of the a-C material which agree well with the available data. We reveal an interesting phenomenon-stress-dependent adhesion, which refers to stress-enhanced formation of covalent bonds between contacting surfaces. We observe that the effective adhesion coefficient linearly depends on the maximal stress between the surfaces and explain this dependence. We compute the normal restitution coefficient for colliding NPs and explore the dependence of the critical velocity, demarcating bouncing and aggregative collisions, on the NP radius. Using the obtained elastic and stress-dependent adhesive coefficients we develop a theory for the critical velocity. The predictions of the theory agree very well with the simulation results.

Why animals swirl and how they group.

We report a possible solution for the long-standing problem of the biological function of swirling motion, when a group of animals orbits a common center of the group. We exploit the hypothesis that learning processes in the nervous system of animals may be modelled by reinforcement learning (RL) and apply it to explain the phenomenon. In contrast to hardly justified models of physical interactions between animals, we propose a small set of rules to be learned by the agents, which results in swirling. The rules are extremely simple and thus applicable to animals with very limited level of information processing. We demonstrate that swirling may be understood in terms of the escort behavior, when an individual animal tries to reside within a certain distance from the swarm center. Moreover, we reveal the biological function of swirling motion: a trained for swirling swarm is by orders of magnitude more resistant to external perturbations, than an untrained one. Using our approach we analyze another class of a coordinated motion of animals-a group locomotion in viscous fluid. On a model example we demonstrate that RL provides an optimal disposition of coherently moving animals with a minimal dissipation of energy.

How risky is it to visit a supermarket during the pandemic?

We performed large-scale numerical simulations using a composite model to investigate the infection spread in a supermarket during a pandemic. The model is composed of the social force, purchasing strategy and infection transmission models. Specifically, we quantified the infection risk for customers while in a supermarket that depended on the number of customers, the purchase strategies and the physical layout of the supermarket. The ratio of new infections compared to sales efficiency (earned profit for customer purchases) was computed as a factor of customer density and social distance. Our results indicate that the social distance between customers is the primary factor influencing infection rate. Supermarket layout and purchasing strategy do not impact social distance and hence the spread of infection. Moreover, we found only a weak dependence of sales efficiency and customer density. We believe that our study will help to establish scientifically-based safety rules that will reduce the social price of supermarket business.

Nonextensive Supercluster States in Aggregation with Fragmentation.

Systems evolving through aggregation and fragmentation may possess an intriguing supercluster state (SCS). Clusters constituting this state are mostly very large, so the SCS resembles a gelling state, but the formation of the SCS is controlled by fluctuations and in this aspect, it is similar to a critical state. The SCS is nonextensive, that is, the number of clusters varies sublinearly with the system size. In the parameter space, the SCS separates equilibrium and jamming (extensive) states. The conventional methods, such as, e.g., the van Kampen expansion, fail to describe the SCS. To characterize the SCS we propose a scaling approach with a set of critical exponents. Our theoretical findings are in good agreement with numerical results.

Swirlonic state of active matter.

We report a novel state of active matter-a swirlonic state. It is comprised of swirlons, formed by groups of active particles orbiting their common center of mass. These quasi-particles demonstrate a surprising behavior: In response to an external load they move with a constant velocity proportional to the applied force, just as objects in viscous media. The swirlons attract each other and coalesce forming a larger, joint swirlon. The coalescence is extremely slow, decelerating process, resulting in a rarified state of immobile quasi-particles. In addition to the swirlonic state, we observe gaseous, liquid and solid states, depending on the inter-particle and self-driving forces. Interestingly, in contrast to molecular systems, liquid and gaseous states of active matter do not coexist. We explain this unusual phenomenon by the lack of fast particles in active matter. We perform extensive numerical simulations and theoretical analysis. The predictions of the theory agree qualitatively and quantitatively with the simulation results.

Molecular fields and statistical field theory of fluids: Application to interface phenomena.

Using the integral transformation, the field-theoretical Hamiltonian of the statistical field theory of fluids is obtained along with the microscopic expressions for the coefficients of the Hamiltonian. Applying this approach to the liquid-vapor interface, we derive an explicit analytical expression for the surface tension in terms of temperature, density, and parameters of the intermolecular potential. We also demonstrate that a clear physical interpretation may be given to the formal statistical field arising in the integral transformation-it may be associated with the one-body local microscopic potential. The results of the theory, lacking any ad hoc or fitting parameters are in good agreement with available simulation data.

Size-polydisperse dust in molecular gas: Energy equipartition versus nonequipartition.

We investigate numerically and analytically size-polydisperse granular mixtures immersed into a molecular gas. We show that the equipartition of granular temperatures of particles of different sizes is established; however, the granular temperatures significantly differ from the temperature of the molecular gas. This result is surprising since, generally, the energy equipartition is strongly violated in driven granular mixtures. Qualitatively, the obtained results do not depend on the collision model, being valid for a constant restitution coefficient ɛ, as well as for the ɛ for viscoelastic particles. Our findings may be important for astrophysical applications, such as protoplanetary disks, interstellar dust clouds, and comets.

Temperature distribution in driven granular mixtures does not depend on mechanism of energy dissipation.

We study analytically and numerically the distribution of granular temperatures in granular mixtures for different dissipation mechanisms of inelastic inter-particle collisions. Both driven and force-free systems are analyzed. We demonstrate that the simplified model of a constant restitution coefficient fails to predict even qualitatively a granular temperature distribution in a homogeneous cooling state. At the same time we reveal for driven systems a stunning result - the distribution of temperatures in granular mixtures is universal. That is, it does not depend on a particular dissipation mechanism of inter-particles collisions, provided the size distributions of particles is steep enough. The results of the analytic theory are compared with simulation results obtained by the direct simulation Monte Carlo (DSMC). The agreement between the theory and simulations is perfect. The reported results may have important consequences for fundamental science as well as for numerous application, e.g. for the experimental modelling in a lab of natural processes.

Increasing temperature of cooling granular gases.

The kinetic energy of a force-free granular gas decays monotonously due to inelastic collisions of the particles. For a homogeneous granular gas of identical particles, the corresponding decay of granular temperature is quantified by Haff's law. Here, we report that for a granular gas of aggregating particles, the granular temperature does not necessarily decay but may even increase. Surprisingly, the increase of temperature is accompanied by the continuous loss of total gas energy. This stunning effect arises from a subtle interplay between decaying kinetic energy and gradual reduction of the number of degrees of freedom associated with the particles' dynamics. We derive a set of kinetic equations of Smoluchowski type for the concentrations of aggregates of different sizes and their energies. We find scaling solutions to these equations and a condition for the aggregation mechanism predicting growth of temperature. Numerical direct simulation Monte Carlo results confirm the theoretical predictions.

Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent.

We perform extensive molecular dynamics simulations of a highly charged, collapsed, flexible polyelectrolyte chain in a poor solvent for the case when the electrostatic interactions, characterized by the reduced Bjerrum length lB, are strong. We find the existence of several sub-regimes in the dependence of the gyration radius of the chain Rg on lB characterized by Rg ∼ l. In contrast to a good solvent, the exponent γ for a poor solvent crucially depends on the size and valency of the counterions. To explain the different sub-regimes, we generalize the existing counterion fluctuation theory by including a more complete account of all possible volume interactions in the free energy of the polyelectrolyte chain. We also show that the presence of condensed counterions modifies the effective attraction among the chain monomers and modulates the sign of the second virial coefficient under poor solvent conditions.

Mechanism of Chain Collapse of Strongly Charged Polyelectrolytes.

We perform extensive molecular dynamics simulations of a charged polymer in a good solvent in the regime where the chain is collapsed. We analyze the dependence of the gyration radius R_{g} on the reduced Bjerrum length ℓ_{B} and find two different regimes. In the first one, called a weak electrostatic regime, R_{g}∼ℓ_{B}^{-1/2}, which is consistent only with the predictions of the counterion-fluctuation theory. In the second one, called a strong electrostatic regime, we find R_{g}∼ℓ_{B}^{-1/5}. To explain the novel regime we modify the counterion-fluctuation theory.

Collision of viscoelastic bodies: Rigorous derivation of dissipative force.

We report a new theory of dissipative forces acting between colliding viscoelastic bodies. The impact velocity is assumed not to be large to neglect plastic deformations in the material and propagation of sound waves. We consider the general case of bodies of an arbitrary convex shape and of different materials. We develop a mathematically rigorous perturbation scheme to solve the continuum mechanics equations that deal with both displacement and displacement rate fields and accounts for the dissipation in the bulk of the material. The perturbative solution of these equations allows to go beyond the previously used quasi-static approximation and obtain the dissipative force. The derived force does not suffer from the inconsistencies of the quasi-static approximation, like the violation of the third Newton's law for the case of different materials, and depends on particle deformation and deformation rate.

Diffusive counter dispersion of mass in bubbly media.

We consider a liquid bearing gas bubbles in a porous medium. When gas bubbles are immovably trapped in a porous matrix by surface-tension forces, the dominant mechanism of transfer of gas mass becomes the diffusion of gas molecules through the liquid. Essentially, the gas solution is in local thermodynamic equilibrium with vapor phase all over the system, i.e., the solute concentration equals the solubility. When temperature and/or pressure gradients are applied, diffusion fluxes appear and these fluxes are faithfully determined by the temperature and pressure fields, not by the local solute concentration, which is enslaved by the former. We derive the equations governing such systems, accounting for thermodiffusion and gravitational segregation effects, which are shown not to be neglected for geological systems-marine sediments, terrestrial aquifers, etc. The results are applied for the treatment of non-high-pressure systems and real geological systems bearing methane or carbon dioxide, where we find a potential possibility of the formation of gaseous horizons deep below a porous medium surface. The reported effects are of particular importance for natural methane hydrate deposits and the problem of burial of industrial production of carbon dioxide in deep aquifers.

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.

Collision dynamics of granular particles with adhesion.

We investigate the collision of adhesive viscoelastic spheres in quasistatic approximation where the adhesive interaction is described by the Johnson, Kendall, and Roberts (JKR) theory. The collision dynamics, based on the dynamic contact force, describes both restitutive collisions quantified by the coefficient of restitution epsilon as well as aggregative collisions, characterized by the critical aggregative impact velocity gcr. Both quantities epsilon and gcr depend sensitively on the impact velocity and particle size. Our results agree well with laboratory experiments.

Impact of high-energy tails on granular gas properties.

The velocity distribution function of granular gases in the homogeneous cooling state as well as some heated granular gases decays for large velocities as f proportional to exp(-const x v). That is, its high-energy tail is overpopulated as compared with the Maxwell distribution. At the present time, there is no theory to describe the influence of the tail on the kinetic characteristics of granular gases. We develop an approach to quantify the overpopulated tail and analyze its impact on granular gas properties, in particular on the cooling coefficient. We observe and explain anomalously slow relaxation of the velocity distribution function to its steady state.

Self-diffusion in granular gases: Green-Kubo versus Chapman-Enskog.

We study the diffusion of tracers (self-diffusion) in a homogeneously cooling gas of dissipative particles, using the Green-Kubo relation and the Chapman-Enskog approach. The dissipative particle collisions are described by the coefficient of restitution epsilon which for realistic material properties depends on the impact velocity. First, we consider self-diffusion using a constant coefficient of restitution, epsilon=const, as frequently used to simplify the analysis. Second, self-diffusion is studied for a simplified (stepwise) dependence of epsilon on the impact velocity. Finally, diffusion is considered for gases of realistic viscoelastic particles. We find that for epsilon=const both methods lead to the same result for the self-diffusion coefficient. For the case of impact-velocity dependent coefficients of restitution, the Green-Kubo method is, however, either restrictive or too complicated for practical application, therefore we compute the diffusion coefficient using the Chapman-Enskog method. We conclude that in application to granular gases, the Chapman-Enskog approach is preferable for deriving kinetic coefficients.

Kinetics of prion growth.

We study the kinetics of prion fibril growth, described by the nucleated polymerization model analytically and by means of numerical experiments. The elementary processes of prion fibril formation lead us to a set of differential equations for the number of fibrils, their total mass, and the number of prion monomers. In difference to previous studies we analyze this set by explicitly taking into account the time-dependence of the prion monomer concentration. The theoretical results agree with experimental data, whereas the generally accepted hypothesis of constant monomer concentration leads to a fibril growth behavior which is not in agreement with experiments. The obtained size distribution of the prion fibril aggregates is shifted significantly toward shorter lengths as compared to earlier results, which leads to a enhanced infectivity of the prion material. Finally, we study the effect of filtering of the inoculated material on the incubation time of the disease.

Hydrodynamics of granular gases of viscoelastic particles.

Our study examines the long-time behaviour of a force-free granular gas of viscoelastic particles, for which the coefficient of restitution depends on the impact velocity, as it follows from the solution of the impact problem for viscoelastic spheres. Starting from the Boltzmann equation, we derived the hydrodynamic equations and obtained microscopic expressions for the transport coefficients in terms of the elastic and dissipative parameters of the particle material. We performed the stability analysis of the linearized set of equations and found that any inhomogeneities and vortices vanish after a long time and the system approaches the flow-free stage of homogeneous density. This behaviour is in contrast to that of a gas consisting of particles which interact via a (non-realistic) constant coefficient of restitution, for which inhomogeneities (clusters) and vortex patterns have been proven to arise and to continuously develop.