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Collective particle transport across periodic energy landscapes is ubiquitously present in many condensed matter systems spanning from vortices in high-temperature superconductors, frictional atomic sliding, driven skyrmions to biological and active matter. Here we report the emergence of fast solitons propagating against a rotating optical landscape. These experimentally observed solitons are stable cluster waves that originate from a coordinated particle exchange process which occurs when the number of trapped microparticles exceeds the number of potential wells. The size and speed of individual solitons rapidly increase with the particle diameter as predicted by theory and confirmed by numerical simulations. We show that when several solitons coexist, an effective repulsive interaction can stabilize their propagation along the periodic potential. Our experiments demonstrate a generic mechanism for cluster-mediated transport with potential applications to condensed matter systems on different length scales.

Single-file diffusion refers to the Brownian motion in narrow channels where particles cannot pass each other. In such processes, the diffusion of a tagged particle is typically normal at short times and becomes subdiffusive at long times. For hard-sphere interparticle interaction, the time-dependent mean squared displacement of a tracer is well understood. Here we develop a scaling theory for adhesive particles. It provides a full description of the time-dependent diffusive behavior with a scaling function that depends on an effective strength of adhesive interaction. Particle clustering induced by the adhesive interaction slows down the diffusion at short times, while it enhances subdiffusion at long times. The enhancement effect can be quantified in measurements irrespective of how tagged particles are injected into the system. Combined effects of pore structure and particle adhesiveness should speed up translocation of molecules through narrow pores., Comment: 6 pages, 2 figures plus 4 pages, 3 figures in SM

We propose a simulation method for Brownian dynamics of hard rods in one dimension for arbitrary continuous external force fields. It is an event-driven procedure based on the fragmentation and mergers of clusters formed by particles in contact. It allows one to treat particle interactions in addition to the hard-sphere exclusion as long as the corresponding interaction forces are continuous functions of the particle coordinates. We furthermore develop a treatment of sticky hard spheres as described by Baxter's contact interaction potential., Comment: 12 pages, 7 figures

The flow-driven transport of interacting micron-sized particles occurs in many soft matter systems spanning from the translocation of proteins to moving emulsions in microfluidic devices. Here we combine experiments and theory to investigate the collective transport properties of colloidal particles along a rotating ring of optical traps. In the co-rotating reference frame, the particles are driven by a vortex flow of the surrounding fluid. When increasing the depth of the optical potential, we observe a jamming behavior that manifests itself in a strong reduction of the current with increasing particle density. We show that this jamming is caused by hydrodynamic interactions that enhance the energetic barriers between the optical traps. This leads to a transition from an over- to an under-critical tilting of the potential in the corotating frame. Based on analytical considerations, the enhancement effect is estimated to increase with increasing particle size or decreasing radius of the ring of traps. Measurements for different ring radii and Stokesian dynamics simulations for corresponding particle sizes confirm this. The enhancement of potential barriers in the flow-driven system is contrasted to the reduction of barriers in a force-driven one. This diverse behavior demonstrates that hydrodynamic interactions can have a very different impact on the collective dynamics of many-body systems. Applications to soft matter and biological systems require careful consideration of the driving mechanism and of the role of hydrodynamic interactions., 14 pages, 7 figures

A major challenge in the modeling of ionically conducting glasses is to understand how the large variety of possible chemical compositions and specific structural properties influence ionic transport quantities. Here we revisit and extend a theoretical approach for alkali borophosphate glasses, where changes of conductivity activation energies with the borate to phosphate mixing ratio are related to modifications of the ionic site energy landscape. The landscape modifications are caused by varying amounts of different units forming the glassy network, which lead to spatial redistributions of the counter-charges of the mobile alkali ions. Theoretical approaches are presented to calculate variations of both network former unit concentrations and activation energies with the glass composition. Applications to several alkali borophosphate glasses show good agreement with experimental data., Comment: 15 pages, 7 figures

Solitons are commonly known as waves that propagate without dispersion. Here we show that they can occur for driven overdamped Brownian dynamics of hard spheres in periodic potentials at high densities. The solitons manifest themselves as periodic sequences of different assemblies of particles moving in the limit of zero noise, where transport of single particles is not possible. They give rise to particle currents at even low temperature that appear in band-like structures around certain hard-sphere diameters. At high temperatures, the band-like structures are washed out by the noise, but the particle transport is still dominated by the solitons. All these predicted features should occur in a broad class of periodic systems and are amenable to experimental tests., 6 pages, 4 figures plus supplemental material with 7 pages and 1 figure; 5 ancillary movie files

Driven diffusive systems constitute paradigmatic models of nonequilibrium physics. Among them, a driven lattice gas known as the asymmetric simple exclusion process (ASEP) is the most prominent example for which many intriguing exact results have been obtained. After summarizing key findings, including the mapping of the ASEP to quantum spin chains, we discuss the recently introduced Brownian asymmetric simple exclusion process (BASEP) as a related class of driven diffusive system with continuous space dynamics. In the BASEP, driven Brownian motion of hardcore-interacting particles through one-dimensional periodic potentials is considered. We study whether current-density relations of the BASEP can be considered as generic for arbitrary periodic potentials and whether repulsive particle interactions other than hardcore lead to similar results. Our findings suggest that shapes of current-density relations are generic for single-well periodic potentials and can always be attributed to the interplay of a barrier reduction, blocking and exchange symmetry effect. This implies that in general up to five different phases of nonequilibrium steady states are possible for such potentials. The phases can occur in systems coupled to particle reservoirs, where the bulk density is the order parameter. For multiple-well periodic potentials, more complex current-density relations are possible and more phases can appear. Taking a repulsive Yukawa potential as an example, we show that the effects of barrier reduction and blocking on the current are also present. The exchange symmetry effect requires hardcore interactions and we demonstrate that it can still be identified when hardcore interactions are combined with weak Yukawa interactions., 14 pages, 9 figures

We present a theory for analyzing residence times of single molecules in a fixed detection area of a scanning tunneling microscope (STM). The approach is developed for one-dimensional molecule diffusion and can be extended to two dimensions by using the same methodology. Explicit results are derived for an harmonic attractive and repulsive tip-molecule interaction. Applications of the theory allows one to estimate the type and strength of interactions between the STM tip and the molecule. This includes the possibility of an estimation of molecule-molecule interaction when the tip is decorated by a molecule. Despite our focus on STM, this theory can analogously be applied to other experimental probes that monitor single molecules., Comment: 6 pages, 3 figures

Single-file transport in pore-like structures constitute an important topic for both theory and experiment. For hardcore interacting particles, a good understanding of the collective dynamics has been achieved recently. Here we study how softness in the particle interaction affects the emergent transport behavior. To this end, we investigate the driven Brownian motion of particles in a periodic potential. The particles interact via a repulsive softcore potential with a shape corresponding to a smoothed rectangular barrier. This shape allows us to elucidate effects of mutual particle penetration and particle crossing in a controlled manner. We find that even weak deviations from the hardcore case can have a strong impact on the particle current. Despite this fact, the knowledge about the transport in a corresponding hardcore system is shown to be useful to describe and interpret our findings for the softcore case. This is achieved by assigning a thermodynamic effective size to the particles based on the equilibrium density functional of hard spheres., Comment: 8 pages, 4 figures

For ion transport in network glasses, it is a great challenge to predict conductivities specifically based on structural properties. To this end it is necessary to gain an understanding of the energy landscape where the thermally activated hopping motion of the ions takes place. For alkali borophosphate glasses, a statistical mechanical approach was suggested to predict essential characteristics of the distribution of energies at the residence sites of the mobile alkali ions. The corresponding distribution of site energies was derived from the chemical units forming the glassy network. A hopping model based on the site energy landscape allowed to model the change of conductivity activation energies with the borate to phosphate mixing ratio. Here we refine and extend this general approach to cope with minimal local activation barriers and to calculate dc-conductivities without the need of performing extensive Monte-Carlo simulations. This calculation relies on the mapping of the many-body ion dynamics onto a network of local conductances derived from the elementary jump rates of the mobile ions. Application of the theoretical modelling to three series of alkali borophosphate glasses with the compositions $0.33$Li$_2$O$-0.67$[$x$B$_2$O$_3$-$(1\!-\!x)$P$_2$O$_5$], $0.35$Na$_2$O$-0.65$[$x$B$_2$O$_3$-$(1\!-\!x)$P$_2$O$_5$] and $0.4$Na$_2$O$-0.6$[$x$B$_2$O$_3$-$(1\!-\!x)$P$_2$O$_5$] shows good agreement with experimental data., 11 pages, 10 figures

In crowded systems, particle currents can be mediated by propagating collective excitations which are generated as rare events, are localized and have a finite lifetime. The theoretical description of such excitations is hampered by the problem of identifying complex many-particle transition states, calculation of their free energies, and the evaluation of propagation mechanisms and velocities. Here we show that these problems can be tackled for a highly jammed system of hard spheres in a periodic potential. We derive generation rates of collective excitations, their anomalously high velocities, explain the occurrence of an apparent jamming transition and its strong dependence on the system size. The particle currents follow a scaling behavior, where for small systems the current is proportional to the generation rate and for large systems given by the geometric mean of the generation rate and velocity. Our theoretical approach is widely applicable to dense nonequilibrium systems in confined geometries. It provides new perspectives for studying dynamics of collective excitations in experiments., 23 pages, 9 figures

A universal feature of single-file transport in micropores is the anomalous diffusion of a tracer particle. Here, we report on a new inherent property of the tracer dynamics in periodic free energy...

Understanding and control of cluster growth on solid surfaces is a subject of intensive research to develop materials with new properties. Of particular interest is the self-organized structure formation by deposition of atoms and molecules on surfaces, where the interplay of diffusion, nucleation, aggregation, segregation and superlattice ordering yields a rich variety of growth phenomena [1]. The resulting structures are often frozen-in non-equilibrium structures with properties distinctly different from the equilibrium bulk phases. Here I will discuss the role of second layer nucleation for three-dimensional cluster formation and its influence on cluster morphologies. [1] M. Einax, W. Dieterich, P. Maass, Rev. Mod. Phys. 85, 921 (2013).

Recent measurements of durations of non-equilibrium processes provide valuable information on microscopic mechanisms and energetics. Comprehensive theory for corresponding experiments so far is well developed for single-particle systems only. Little is known for interacting systems in non-equilibrium environments. Here, we introduce and study a basic model for cycle processes interacting with an environment that can exhibit a net particle flow. We find a surprising richness of cycle time variations with environmental conditions. This manifests itself in unequal cycle times $\tau^+$ and $\tau^-$ in forward and backward cycle direction with both asymmetries $\tau^-\tau^+$, speeding up of backward cycles by interactions, and dynamical phase transitions, where cycle times become multimodal functions of the bias. The model allows us to relate these effects to specific microscopic mechanisms, which can be helpful for interpreting experiments., Comment: 13 pages, 4 figures

Molecular self-assembly on surfaces constitutes a powerful method for creating tailor-made surface structures with dedicated functionalities. Varying the intermolecular interactions allows for tuning the resulting molecular structures in a rational fashion. So far, however, the discussion of the involved intermolecular interactions is often limited to attractive forces only. In real systems, the intermolecular interaction can be composed of both, attractive and repulsive forces. Adjusting the balance between these interactions provides a promising strategy for extending the structural variety in molecular self-assembly on surfaces. This strategy, however, relies on a method to quantify the involved interactions. Here, we investigate a molecular model system of 3-hydroxybenzoic acid molecules on calcite (10.4) in ultrahigh vacuum. This system offers both anisotropic short-range attraction and long-range repulsion between the molecules, resulting in the self-assembly of molecular stripes. We analyze the stripe-to-stripe distance distribution and the stripe length distribution and compare these distributions with analytical expressions from an anisotropic Ising model with additional repulsive interaction. We show that this approach allows to extract quantitative information about the strength of the attractive and repulsive interactions. Our work demonstrates how the detailed analysis of the self-assembled structures can be used to obtain quantitative insight into the molecule-molecule interactions., Comment: 13 pages, 6 figures

We derive an exact expression for the probability density of work done on a particle that diffuses in a parabolic potential with a stiffness varying by an arbitrary piecewise constant protocol. Based on this result, the work distribution for time-continuous protocols of the stiffness can be determined up to any degree of accuracy. This is achieved by replacing the continuous driving by a piecewise constant one with a number $n$ of positive or negative steps of increasing or decreasing stiffness. With increasing $n$, the work distributions for the piecewise protocols approach that for the continuous protocol. The moment generating function of the work is given by the inverse square root of a polynomial of degree $n$, whose coefficients are efficiently calculated from a recurrence relation. The roots of the polynomials are real and positive (negative) steps of the protocol are associated with negative (positive) roots. Using these properties the inverse Laplace transform of the moment generating function is carried out explicitly. Fluctuation theorems are used to derive further properties of the polynomials and their roots., Comment: 21 pages, 4 figures

A steadily increasing fraction of renewable energy sources for electricity production requires a better understanding of how stochastic power generation affects the stability of electricity grids. Here, we assess the resilience of an IEEE test grid against single transmission line overloads under wind power injection based on the dc power flow equations and a quasi-static grid response to wind fluctuations. Thereby we focus on the mutual influence of wind power generation at different nodes. We find that overload probabilities vary strongly between different pairs of nodes and become highly affected by spatial correlations of wind fluctuations. An unexpected behaviour is uncovered: for a large number of node pairs, increasing wind power injection at one node can increase the power threshold at the other node with respect to line overloads in the grid. We find that this seemingly paradoxical behaviour is related to the topological distance of the overloaded line from the shortest path connecting the wind nodes. In the considered test grid, it occurs for all node pairs, where the overloaded line belongs to the shortest path.

For modeling the propagation of action potentials in the human atria, various models have been developed in the past, which take into account in detail the influence of the numerous ionic currents flowing through the cell membrane. Aiming at a simplified description, the Bueno-Orovio–Cherry–Fenton (BOCF) model for electric wave propagation in the ventricle has been adapted recently to atrial physiology. Here, we study this adapted BOCF (aBOCF) model with respect to its capability to accurately generate spatio-temporal excitation patterns found in anatomical and spiral wave reentry. To this end, we compare results of the aBOCF model with the more detailed one proposed by Courtemanche, Ramirez and Nattel (CRN model). We find that characteristic features of the reentrant excitation patterns seen in the CRN model are well captured by the aBOCF model. This opens the possibility to study origins of atrial fibrillation based on a simplified but still reliable description.

Stochastic feed-in of fluctuating renewable energies is steadily increasing in modern electricity grids and this becomes an important risk factor for maintaining power grid stability. Here we study the impact of wind power feed-in on the short-term frequency fluctuations in power grids based on an IEEE test grid structure, the swing equation for the dynamics of voltage phase angles, and a series of measured wind speed data. External control measures are accounted for by adjusting the grid state to the average power feed-in on a time scale of one minute. The wind power is injected at a single node by replacing one of the conventional generator nodes in the test grid by a wind farm. We determine histograms of local frequencies for a large number of one-minute wind speed sequences taken from the measured data and for different injection nodes. These histograms exhibit a common type of shape, which can be described by a Gaussian distribution for small frequencies and a nearly exponentially decaying tail part. Non-Gaussian features become particularly pronounced for wind power injection at locations, which are weakly connected to the main grid structure. This effect is only present when taking into account the heterogeneities in transmission line and node properties of the grid, while it disappears upon homogenizing of these features. The standard deviation of the frequency fluctuations increases linearly with the average injected wind power., Comment: 9 pages, 7 figures

Single-file Brownian motion in periodic structures is an important process in nature and technology, which becomes increasingly amenable for experimental investigation under controlled conditions. To explore and understand generic features of this motion, the Brownian asymmetric simple exclusion process (BASEP) was recently introduced. The BASEP refers to diffusion models, where hard spheres are driven by a constant drag force through a periodic potential. Here, we derive general properties of the rich collective dynamics in the BASEP. Average currents in the steady state change dramatically with the particle size and density. For an open system coupled to particle reservoirs, extremal current principles predict various nonequilibrium phases, which we verify by Brownian dynamics simulations. For general pair interactions we discuss connections to single-file transport by traveling-wave potentials and prove the impossibility of current reversals in systems driven by a constant drag and by traveling waves., 15 pages, 11 figures

We study the diffusive coupling of oscillating or excitable Belousov-Zhabotinsky reaction units arranged in a square lattice array and show that for certain sizes of the units and for certain distances between the units, complex oscillation modes of individual spots occur, which manifest themselves in multi-periodic, amplitude-modulated, and multi-mode oscillations. This experimental finding can be reproduced in simulations of the FitzHugh-Nagumo model mimicking the experimental setup, suggesting that it is a generic phenomenon in systems of coupled excitable units such as excitable cell tissues or coupled oscillators such as neurons. Further analysis let us conclude that the complex oscillation modes occur close to the transition from quiescent to coupling-induced oscillations states if this transition is taking place at weak coupling strength.

In future power systems, electrical storage will be the key technology for balancing feed-in fluctuations. With increasing share of renewables and reduction of system inertia, the focus of research expands towards short-term grid dynamics and collective phenomena. Against this backdrop, Kuramoto-like power grids have been established as a sound mathematical modeling framework bridging between the simplified models from nonlinear dynamics and the more detailed models used in electrical engineering. However, they have a blind spot concerning grid components, which cannot be modeled by oscillator equations, and hence do not allow to investigate storage-related issues from scratch. We remove this shortcoming by bringing together Kuramoto-like and algebraic load-flow equations. This is a substantial extension of the current Kuramoto framework with arbitrary grid components. Based on this concept, we provide a solid starting point for the integration of flexible storage units enabling to address current problems like smart storage control, optimal siting and rough cost estimations. For demonstration purpose, we here consider a wind power application with realistic feed-in conditions. We show how to implement basic control strategies from electrical engineering, give insights into their potential with respect to frequency quality improvement and point out their limitations by maximum capacity and finite-time response., Comment: 12 pages, 6 figures

Wind speed modelling is of increasing interest, both for basic research and for applications, as, e.g., for wind turbine development and strategies to construct large wind power plants. Generally, such modelling is hampered by the non-stationary features of wind speed data that, to a large extent, reflect the turbulent dynamics in the atmosphere. We study how these features can be captured by nested ARIMA models. In this approach, wind speed fluctuations in given time windows are modelled by one stochastic process, and the parameter variation between successive windows by another one. For deriving the wind speed model, we use 20 months of data collected at the FINO1 platform at the North Sea and use a variable transformation that best maps the wind speed onto a Gaussian random variable. We find that wind speed increments can be well reproduced for up to four standard deviations. The distributions of extreme variations, however, strongly deviate from the model predictions.

The mixed glass former systems 0.35Na(2)O + 0.65[xB(2)O(3) + (1 - x)P2O5] and 0.5Na(2)O + 0.5[xB(2)O(3) + (1 - x)P2O5] with x = 0-1 were investigated with neutron diffraction (ND) together with reverse Monte Carlo (RMC) modeling of 0.35Na(2)O + 0.65[xB(2)O(3) + (1 - x)P2O5]. The results show that the structure of both systems is reflected by an intermediate-range ordering, with a characteristic x-dependent length scale of about 4-6 angstrom and which contracts slightly with the increase of the Na concentration. Results obtained from RMC modeling of the 0.35Na(2)O + 0.65[xB(2)O(3) + (1 - x)P2O5] system, using both previously reported X-ray diffraction (XRD) data as well as the here obtained ND data as independent constraints in the modeling, show that the intermediate-range structural features, notably the Na coordination and volume fraction of the conducting pathways, are only weakly dependent on the choice of the constraints used. In particular, we observe that the volume fraction of the conducting pathways and the activation energy for ionic conduction are only weakly correlated to each other, as opposed to what is found for binary alkali borate and phosphate glasses.

We consider a lattice gas in spaces of dimensionality $\mathcal{D}=1,2,3$. The particles are subject to a hardcore exclusion interaction and an attractive pair interaction that satisfies Gauss' law as do Newtonian gravity in $\mathcal{D}=3$, a logarithmic potential in $\mathcal{D}=2$, and a distance-independent force in $\mathcal{D}=1$. Under mild additional assumptions regarding symmetry and fluctuations we investigate equilibrium states of self-gravitating material clusters, in particular radial density profiles for closed and open systems. We present exact analytic results in several instances and high-precision numerical data in others. The density profile of a cluster with finite mass is found to exhibit exponential decay in $\mathcal{D}=1$ and power-law decay in $\mathcal{D}=2$ with temperature-dependent exponents in both cases. In $\mathcal{D}=2$ the gas evaporates in a continuous transition at a nonzero critical temperature. We describe clusters of infinite mass in $\mathcal{D}=3$ with a density profile consisting of three layers (core, shell, halo) and an algebraic large-distance asymptotic decay. In $\mathcal{D}=3$ a cluster of finite mass can be stabilized at $T>0$ via confinement to a sphere of finite radius. In some parameter regime, the gas thus enclosed undergoes a discontinuous transition between distinct density profiles. For the free energy needed to identify the equilibrium state we introduce a construction of gravitational self-energy that works in all $\mathcal{D}$ for the lattice gas. The decay rate of the density profile of an open cluster is shown to transform via a stretched exponential for $1, Comment: 17 pages, 14 figures

Non-linear equations describing the time evolution of frequencies and voltages in power grids exhibit fixed points of stable grid operation. The dynamical behaviour after perturbations around these fixed points can be used to characterise the stability of the grid. We investigate both probabilities of return to a fixed point and times needed for this return after perturbation of single nodes. Our analysis is based on an IEEE test grid and the second-order swing equations for voltage phase angles $\theta_j$ at nodes $j$ in the synchronous machine model. The perturbations cover all possible changes $\Delta\theta$ of voltage angles and a wide range of frequency deviations in a range $\Delta f=\pm1$~Hz around the common frequency $\omega=2\pi f=\dot\theta_j$ in a synchronous fixed point state. Extensive numerical calculations are carried out to determine, for all node pairs $(j,k)$, the return times $t_{jk}(\Delta\theta,\Delta \omega)$ of node $k$ after a perturbation of node $j$. We find that for strong perturbations of some nodes, the grid does not return to its synchronous state. If returning to the fixed point, the times needed for the return are strongly different for different disturbed nodes and can reach values up to 20 seconds and more. When homogenising transmission line and node properties, the grid always returns to a synchronous state for the considered perturbations, and the longest return times have a value of about 4 seconds for all nodes. The neglect of reactances between points of power generation (internal nodes) and injection (terminal nodes) leads to an underestimation of return probabilities., Comment: 19 pages, 9 figures

Several fluctuation formulas are available for calculating elastic constants from equilibrium correlation functions in computer simulations, but the ones available for simulations at constant pressure exhibit slow convergence properties and cannot be used for the determination of local elastic constants. To overcome these drawbacks, we derive a stress-stress fluctuation formula in the $NPT$ ensemble based on known expressions in the $NVT$ ensemble. We validate the formula in the $NPT$ ensemble by calculating elastic constants for the simple nearest-neighbor Lennard-Jones crystal and by comparing the results with those obtained in the $NVT$ ensemble. For both local and bulk elastic constants we find an excellent agreement between the simulated data in the two ensembles. To demonstrate the usefulness of the new formula, we apply it to determine the elastic constants of a simulated lipid bilayer., Comment: 10 pages, 4 figures

We present an effective method to model empirical action potentials of specific patients in the human atria based on the minimal model of Bueno-Orovio, Cherry and Fenton adapted to atrial electrophysiology. In this model, three ionic are currents introduced, where each of it is governed by a characteristic time scale. By applying a nonlinear optimization procedure, a best combination of the respective time scales is determined, which allows one to reproduce specific action potentials with a given amplitude, width and shape. Possible applications for supporting clinical diagnosis are pointed out.

Diffusive spreading of particles in noisy environments under the influence of a bias leads to a rich variety of self-organized flow patterns, with manifold examples in our immediate surroundings, including the occurrence of traffic jams. Collective diffusive transport under a static bias has received particular interest in connection with the motion through open tube-like compartments and for basic studies of non-equilibrium steady states. A paradigmatic model for studying collective transport in such systems is the asymmetric simple exclusion process. It allows studying the appearance of different phases and their transitions. Consideration of repulsive interactions is shown to enhance the complexity of the phase diagrams. Their consequences with respect to periodically driven systems are pointed out.

Atrial fibrillation (AF) is the most common arrhythmia of the heart in industrialized countries. Its generation and the transitory behavior of paroxysmal AF are still not well understood. In this work we examine the interaction of two activation sources via an isthmus as possible cause for the initiation of fibrillation episodes. For this study, the electrophysiological model of Bueno-Orovio, Cherry and Fenton is adapted to atrial electrophysiology, both for physiological and electrophysiologically remodeled conditions due to AF. We show that the interaction of the pacemakers, combined with the geometrical constraints of the isthmus, can produce fibrillatory-type irregularities, which we quantify by the loss of spatial phase coherence in the transmembrane voltage. Transitions to irregular behavior occur when the frequencies of the pacemakers exceed certain thresholds, suggesting that AF episodes are initiated by frequency changes of the activating sources (sinus node, ectopic focus).

We present a method for modelling case-specific action potentials (APs) based on a simple model for electric wave propagation combined with an optimization procedure that searches the best combination of three model parameter values for a given action potential. The method is applied to a set of 70 APs, showing deviations around 10%. This method can be useful for prognosing possible pathological scenarios of a specific patient, based on data from electro-cardiagrams.

The structure and autoionization of water at the water–phospholipid interface are investigated by ab initio molecular dynamics and ab initio Monte Carlo simulations using local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange–correlation energy functional. Depending on the lipid headgroup, strongly enhanced ionization is observed, leading to the dissociation of several water molecules into H+ and OH– per lipid. The results can shed light on the phenomena of the high proton conductivity along membranes that has been reported experimentally.

Molecular self-assembly of racemic heptahelicene-2-carboxylic acid on a dielectric substrate at room temperature can be used to generate wire-like organic nanostructures consisting of single and double molecular rows. By means of non-contact atomic force microscopy, we investigate the growth of the wire-like pattern after deposition by experimental and theoretical means. From analyzing the time dependence of the mean row length, two distinct regimes were found. At the early post-deposition stage, the mean length grows in time. Subsequently, a crossover to a second regime is observed, where the mean row length remains nearly constant. We explain these findings by a mean-field rate equation approach providing a comprehensive picture of the growth kinetics. As a result, we demonstrate that the crossover between the two distinct regimes is accomplished by vanishing of the homochiral single rows. At later stages only heterochiral double row structures remain. Published by AIP Publishing.

We study traffic in a roundabout model, where the dynamics along the interior lane of the roundabout are described by the totally asymmetric simple exclusion process (TASEP). Vehicles can enter the interior lane or exit from it via S intersecting streets with given rates, and locally modified dynamics at the junctions take into account that collisions of entering vehicles with vehicles approaching the entrance point from the interior lane should be avoided. A route matrix specifies the probabilities for vehicles to arrive from and to exit to certain intersecting streets. By subdividing the interior lane into segments between consecutive intersecting streets with effective entrance and exit rates, a classification of the stationary roundabout traffic in terms of TASEP multiphases is given, where each segment can be in either the low-density, high-density, or maximum current TASEP phase. A general methodology is developed, which allows one to calculate the multiphases and optimal throughput conditions based on a mean-field treatment. Explicit analytical results from this treatment are derived for equivalent interesting streets. The results are shown to be in good agreement with kinetic Monte Carlo simulations.

Metastable nanoclusters grown on surfaces by vapour deposition or molecular beam epitaxy techniques have become an active topic in surface science because of their potential to display new physical properties useful for applications. Atomistic modelling and Kinetic Monte Carlo (KMC) simulations of these processes are reviewed with emphasis on two-component adatom systems. The situation we consider is that two types of atoms are co-deposited to the substrate. In this field of binary growth, systematic theoretical investigation is only at its beginning. Surface diffusion and nucleation leads to the formation of two-dimensional islands, before two-dimensional cluster growth sets in. In distinction to well-known growth scenarios for one species of adatoms, a wealth of new aspects arises in binary systems. Already in the regime of submonolayer growth, differences in adatom diffusion coefficients and binding energies make it necessary to generalise traditional scaling relations for island densities. Surface segregation and compositional fluctuations in growing 3-D clusters are issues requiring renewed examination under the point of view that the atomic short-range order, which is frozen in the bulk, was generated through the surface kinetics during previous stages of growth. We discuss the current theoretical understanding and experimental implications of these problems, including a description of perpendicular magnetic anisotropy (PMA) in metastable CoPt3 nanoalloys, as detected recently.

We present new results for the Reverse Monte Carlo modeling of 0.35Na2O + 0.65[xB2O3 + (1 – x)P2O5] glasses based on previously reported X-ray diffraction (XRD) data. Structural models have been generated that accurately reproduce the pair correlation functions and structure factors determined by XRD while maintaining nearly perfect charge neutrality between the positively charged cations and the negatively charged phosphate and borate oxyanion groups and while maintaining appropriate bond distances between the various atom pairs. These models, however, are not successful in accounting for the concentrations of network forming units (NFUs), as predicted by recent theoretical modeling and by magic-angle spinning nuclear magnetic resonance (MAS NMR) data for sodium borate glasses with similar stoichiometry. By a further refinement of the modeling, the NFU concentrations can be successfully reproduced as well. For the optimized structures, we investigate the question if the conductivity activation energy cor...

We investigate a microscopic motor based on an externally driven two-level system. One cycle of the motor operation consists of two strokes. Within each stroke, the two energy levels are driven with a constant rate. The occupation probabilities of the two states evolve according to the Pauli rate equation and represent the delayed system's response to the external driving. We give the exact solution of the Pauli rate equation and discuss its thermodynamical consequences. In particular, we calculate the motor's efficiency, the power output, and the performance dependence on the control parameters. Secondly, we introduce an augmented stochastic process which reflects, at a given time, both the occupation probabilities for the two states and the time spent in the individual states during the previous evolution. Our exact calculation of the evolution operator for the augmented process allows one to discuss in detail the probability density for the work during the limit cycle. In the strongly irreversible regime, the density shows strong deviations from a Gaussian shape.