Generic Microscopic Model Research Articles

A Multi-Agent-Based Simulation Model for the Spreading of Diseases Through Social Interactions During Pandemics

Epidemiological models have a vital and consolidated role in aiding decision-making during crises such as the Coronavirus Disease 2019 (COVID-19) pandemic. However, the influence of social interactions in the spreading of communicable diseases is left aside from the main models in the literature. The main contribution of this work is the introduction of a probabilistic simulation model based on a multi-agent approach that is capable of predicting the spreading of diseases. Our proposal has a simple model for the main source of infections in pandemics of respiratory viruses: social interactions. This simplicity is key for incorporating complex networks topology into the model, which is a more accurate representation for real-world interactions. This flexibility in network structure allows the evaluation of specific phenomena, such as the presence of super-spreaders. We provide the modeling for the dynamical network topology in two different simulation scenarios. Another contribution is the generic microscopic model for infection evolution that enables the evaluation of impact from more specific behaviors and interventions on the overall spreading of the disease. It also enables a more intuitive process for going from data to model parameters. This ease of changing the infection evolution model is key for performing more complete analyses than would be possible in other models from the literature. Further, we give specific parameters for a controlled scenario with quick testing and tracing. We present computational results that illustrate the model utilization for predicting the spreading of COVID-19 in a city. Also, we show the results of applying the model for assessing the risk of resuming on-site activities at a collective use facility.

Quantum field theory of topological spin dynamics

We develop a field theory of quantum magnets and magnetic (semi)metals, which is suitable for the analysis of their universal and topological properties. The systems of interest include collinear, coplanar and general non-coplanar magnets. At the basic level, we describe the dynamics of magnetic moments using smooth vector fields in the continuum limit. Dzyaloshinskii-Moriya interaction is captured by a non-Abelian vector gauge field, and chiral spin couplings related to topological defects appear as higher-rank antisymmetric tensor gauge fields. We distinguish type-I and type-II magnets by their equilibrium response to the non-Abelian gauge flux, and characterize the resulting lattices of skyrmions and hedgehogs, the spectra of spin waves, and the chiral response to external perturbations. The general spin-orbit coupling of electrons is similarly described by non-Abelian gauge fields, including higher-rank tensors related to the electronic Berry flux. Itinerant electrons and local moments exchange their gauge fluxes through Kondo and Hund interactions. Hence, by utilizing gauge fields, this theory provides a unifying physical picture of ``intrinsic'' and ``topological'' anomalous Hall effects, spin-Hall effects, and other correlations between the topological properties of electrons and moments. We predict ``topological'' magnetoelectric effect in materials prone to hosting hedgehogs. Links to experiments and model calculations are provided by deriving the couplings and gauge fields from generic microscopic models, including the Hubbard model with spin-orbit interactions. We establish the possible existence of novel quantum spin liquids that exhibit a fractional magnetoelectric effect, and discuss a few applications to topological magnetic conductors like Mn$_3$Sn and Pr$_2$Ir$_2$O$_7$.

Shear Thinning in the Prandtl Model and Its Relation to Generalized Newtonian Fluids

The Prandtl model is certainly the simplest and most generic microscopic model describing solid friction. It consists of a single, thermalized atom attached to a spring, which is dragged past a sinusoidal potential representing the surface energy corrugation of a counterface. While it was primarily introduced to rationalize how Coulomb’s friction law can arise from small-scale instabilities, Prandtl argued that his model also describes the shear thinning of liquids. Given its success regarding the interpretation of atomic-force-microscopy experiments, surprisingly little attention has been paid to the question how the Prandtl model relates to fluid rheology. Analyzing its Langevin and Brownian dynamics, we show that the Prandtl model produces friction–velocity relationships, which, converted to a dependence of effective (excess) viscosity on shear rate η ( γ ˙ ) , is strikingly similar to the Carreau–Yasuda (CY) relation, which is obeyed by many non-Newtonian liquids. The two dimensionless parameters in the CY relation are found to span a broad range of values. When thermal energy is small compared to the corrugation of the sinusoidal potential, the leading-order γ ˙ 2 corrections to the equilibrium viscosity only matter in the initial part of the cross-over from Stokes friction to the regime, where η obeys approximately a sublinear power law of 1 / γ ˙ .

Derivation of a hydrodynamic theory for mesoscale dynamics in microswimmer suspensions.

In this paper, we systematically derive a fourth-order continuum theory capable of reproducing mesoscale turbulence in a three-dimensional suspension of microswimmers. We start from overdamped Langevin equations for a generic microscopic model (pushers or pullers), which include hydrodynamic interactions on both small length scales (polar alignment of neighboring swimmers) and large length scales, where the solvent flow interacts with the order parameter field. The flow field is determined via the Stokes equation supplemented by an ansatz for the stress tensor. In addition to hydrodynamic interactions, we allow for nematic pair interactions stemming from excluded-volume effects. The results here substantially extend and generalize earlier findings [S. Heidenreich et al., Phys. Rev. E 94, 020601 (2016)2470-004510.1103/PhysRevE.94.020601], in which we derived a two-dimensional hydrodynamic theory. From the corresponding mean-field Fokker-Planck equation combined with a self-consistent closure scheme, we derive nonlinear field equations for the polar and the nematic order parameter, involving gradient terms of up to fourth order. We find that the effective microswimmer dynamics depends on the coupling between solvent flow and orientational order. For very weak coupling corresponding to a high viscosity of the suspension, the dynamics of mesoscale turbulence can be described by a simplified model containing only an effective microswimmer velocity.

Hydrodynamic length-scale selection in microswimmer suspensions

A universal characteristic of mesoscale turbulence in active suspensions is the emergence of a typical vortex length scale, distinctly different from the scale invariance of turbulent high-Reynolds number flows. Collective length-scale selection has been observed in bacterial fluids, endothelial tissue, and active colloids, yet the physical origins of this phenomenon remain elusive. Here, we systematically derive an effective fourth-order field theory from a generic microscopic model that allows us to predict the typical vortex size in microswimmer suspensions. Building on a self-consistent closure condition, the derivation shows that the vortex length scale is determined by the competition between local alignment forces, rotational diffusion, and intermediate-range hydrodynamic interactions. Vortex structures found in simulations of the theory agree with recent measurements in Bacillus subtilis suspensions. Moreover, our approach yields an effective viscosity enhancement (reduction), as reported experimentally for puller (pusher) microorganisms.

Studying PMMA films on silica surfaces with generic microscopic and mesoscale models

Polymer films on solid substrates present significant interest for fundamental polymer physics and industrial applications. For their mesoscale study, we develop a hybrid particle-based representation where polymers are modeled as worm-like chains and non-bonded interactions are introduced through a simple density functional. The mesoscale description is parameterized to match a generic microscopic model, which nevertheless can represent real materials. Choosing poly (methyl methacrylate) adsorbed on silica as a case study, the consistency of both models in describing conformational and structural properties in polymer films is investigated. We compare selected quantifiers of chain-shape, the structure of the adsorbed layer, as well as the statistics of loops, tails, and trains. Overall, the models are found to be consistent with each other. Some deviations in conformations and structure of adsorbed layer can be attributed to the simplified description of polymer/surface interactions and local liquid packing in the mesoscale model. These results are encouraging for a future development of pseudo-dynamical schemes, parameterizing the kinetics in the hybrid model via the dynamics of the generic microscopic model.

Length dependence of heat conduction in (an)harmonic chains with asymmetries or long range interparticle interactions

Considering an old and recurrent problem of nonequilibrium statistical physics, namely, the microscopic study of the heat flow, we investigate the effects on the heat conduction due the addition of graded structures or long range interactions in some usual models given by chains of oscillators. We show that the presence of these ingredients may considerably change the behavior of the heat flow with the system size, leading to new and unusual features: for example, the decay rate of the heat flow with the system length is increased in the presence of growing graded masses in a chain with local interactions; and we can observe, upon the inclusion of long range interparticle interactions, both the decline and the subsequent rise of the heat current in the same system by varying its length. Since our description is based on generic microscopic models, we expect to have results with some validity in real materials, and so, with practical application in the building of devices used to control and manipulate the heat flow.

Surface-Mediated Liquid Transport through Molecularly Thin Liquid Films on Nanotubes

We studied surface-mediated liquid transport through molecularly thin films on individual nanotubes in ambient conditions. The surface fluid with molecular thickness (approximately 10 A) flowed at a constant speed (approximately 10 microm/s) and volume flow rate (approximately 10 al/s) along the nanotubes. The volume flow rate Q follows the power law dependence Q approximately d2.4 on the nanotube diameter d, which is explained with a generic microscopic model.