We present a numerical scheme to solve the Wigner equation, based on a lattice discretization of momentum space. The moments of the Wigner function are recovered exactly, up to the desired order given by the number of discrete momenta retained in the discretization, which also determines the accuracy of the method. The Wigner equation is equipped with an additional collision operator, designed in such a way as to ensure numerical stability without affecting the evolution of the relevant moments of the Wigner function. The lattice Wigner scheme is validated for the case of quantum harmonic and anharmonic potentials, showing good agreement with theoretical results. It is further applied to the study of the transport properties of one- and two-dimensional open quantum systems with potential barriers. Finally, the computational viability of the scheme for the case of three-dimensional open systems is also illustrated.

Synchronization in networks of identical oscillators with heterogeneous coupling delays is studied. A decomposition of the network dynamics is obtained by block diagonalizing a newly introduced adjacency lag operator which contains the topology of the network as well as the corresponding coupling delays. This generalizes the master stability function approach, which was developed for homogenous delays. As a result the network dynamics can be analyzed by delay differential equations with distributed delay, where different delay distributions emerge for different network modes. Frequency domain methods are used for the stability analysis of synchronized equilibria and synchronized periodic orbits. As an example, the synchronization behavior in a system of delay-coupled Hodgkin-Huxley neurons is investigated. It is shown that the parameter regions where synchronized periodic spiking is unstable expand when increasing the delay heterogeneity.

The packing of free-floating crystal grains during solidification has a strong impact on the phase-change process as well as on the structure and the defects in the solidified material. The packing fraction is affected by the particular dendritic morphology of the grains and by their low inertia resulting from the small density difference between solid and liquid. Understanding the grain packing phenomenon during metal alloy solidification is not experimentally possible since packing is coupled to many other phenomena. We therefore investigate the packing of equiaxed dendrites on a model system, consisting of fixed-shape nonconvex model particles sedimenting in conditions hydrodynamically similar to those encountered in solidifying metals. We perform numerical simulations by a discrete-element model and experiments with transparent liquids in a sedimentation column. The combination of experiments and simulations enables us to determine the packing fraction as a function of (i) the grain morphology, expressed by a shape parameter, and (ii) the hydrodynamic conditions, expressed by the particle Stokes number.

We consider the one-dimensional model of a spin glass with independent Gaussian-distributed random interactions, which have mean zero and variance ${1/|i-j|}^{2\sigma }$, between the spins at sites $i$ and $j$ for all $i\ne j$. It is known that, for $\sigma >1$, there is no phase transition at any nonzero temperature in this model. We prove rigorously that, for $\sigma >3/2$, any translation-covariant Newman-Stein metastate for the ground states (i.e., the frequencies with which distinct ground states are observed in finite-size samples in the limit of infinite size, for given disorder) is trivial and unique. In other words, for given disorder and asymptotically at large sizes, the same ground state, or its global spin flip, is obtained (almost) always. The proof consists of two parts: One is a theorem (based on one by Newman and Stein for short-range two-dimensional models), valid for all $\sigma >1$, that establishes triviality under a convergence hypothesis on something similar to the energies of domain walls and the other (based on older results for the one-dimensional model) establishes that the hypothesis is true for $\sigma >3/2$. In addition, we derive heuristic scaling arguments and rigorous exponent inequalities which tend to support the validity of the hypothesis under broader conditions. The constructions of various metastates are extended to all values $\sigma >1/2$. Triviality of the metastate in bond-diluted power-law models for $\sigma >1$ is proved directly.

In a series of papers, we intend to take the perspective of open quantum systems and examine from their nonequilibrium dynamics the conditions when the physical quantities, their relations, and the laws of thermodynamics become well defined and viable for quantum many-body systems. We first describe how an open-system nonequilibrium dynamics (ONEq) approach is different from the closed combined system +  environment in a global thermal state (CGTs) setup. Only after the open system equilibrates will it be amenable to conventional thermodynamics descriptions, thus quantum thermodynamics (QTD) comes at the end rather than assumed in the beginning. The linkage between the two comes from the reduced density matrix of ONEq in that stage having the same form as that of the system in the CGTs. We see the open-system approach having the advantage of dealing with nonequilibrium processes as many experiments in the near future will call for. Because it spells out the conditions of QTD's existence, it can also aid us in addressing the basic issues in quantum thermodynamics from first principles in a systematic way. We then study one broad class of open quantum systems where the full nonequilibrium dynamics can be solved exactly, that of the quantum Brownian motion of $N$ strongly coupled harmonic oscillators, interacting strongly with a scalar-field environment. In this paper, we focus on the internal energy, heat capacity, and the third law. We show for this class of physical models, amongst other findings, the extensive property of the internal energy, the positivity of the heat capacity, and the validity of the third law from the perspective of the behavior of the heat capacity toward zero temperature. These conclusions obtained from exact solutions and quantitative analysis clearly disprove claims of negative specific heat in such systems and dispel allegations that in such systems the validity of the third law of thermodynamics relies on quantum entanglement. They are conceptually and factually unrelated issues. Entropy and entanglement will be the main theme of our second paper on this subject matter.

The thermodynamic quantities which are related to energy-level statistics are used to characterize the real-space topology of the Rice-Mele model. Through studying the energy spectrum of the model under different boundary conditions, we found that the non-normalizable wave function for the infinite domain is reduced to the edge state adhered to the boundary. For the finite domain with symmetric boundary condition, the critical point for the topological phase transition is equal to the inverse of the domain length. In contrast, the critical point is zero for the semi-infinite domain. Additionally, the symmetry of the energy spectrum is found to be sensitive to the boundary conditions of the Rice-Mele model, and the emergence of the edge states as well as the topological phase transition can be reflected in the thermodynamic properties. A potentially practical scheme is proposed for simulating the Rice-Mele model and detecting the relevant thermodynamic quantities in the context of Bose-Einstein condensate.

The first-passage-time (FPT) problem is studied for superstatistical models assuming that the mesoscopic system dynamics is described by a Fokker-Planck equation. We show that all moments of the random intensive parameter associated to the superstatistical approach can be put in one-to-one correspondence with the moments of the FPT. For systems subjected to an additional uncorrelated external force, the same statistical information is obtained from the dependence of the FPT moments on the external force. These results provide an alternative technique for checking the validity of superstatistical models. As an example, we characterize the mean FPT for a forced Brownian particle.

Modeling and parameter estimation to capture the dynamics of physical systems are often challenging because many parameters can range over orders of magnitude and are difficult to measure experimentally. Moreover, selecting a suitable model complexity requires a sufficient understanding of the model's potential use, such as highlighting essential mechanisms underlying qualitative behavior or precisely quantifying realistic dynamics. We present an approach that can guide model development and tuning to achieve desired qualitative and quantitative solution properties. It relies on the presence of disparate time scales and employs techniques of separating the dynamics of fast and slow variables, which are well known in the analysis of qualitative solution features. We build on these methods to show how it is also possible to obtain quantitative solution features by imposing designed dynamics for the slow variables in the form of specified two-dimensional paths in a bifurcation-parameter landscape.

The Poisson-Nernst-Planck (PNP) system is a standard model for describing ion transport. In many applications, e.g., ions in biological tissues, the presence of thin boundary layers poses both modeling and computational challenges. In this paper, we derive simplified electroneutral (EN) models where the thin boundary layers are replaced by effective boundary conditions. There are two major advantages of EN models. First, it is much cheaper to solve them numerically. Second, EN models are easier to deal with compared to the original PNP system; therefore, it would also be easier to derive macroscopic models for cellular structures using EN models. Even though the approach used here is applicable to higher-dimensional cases, this paper mainly focuses on the one-dimensional system, including the general multi-ion case. Using systematic asymptotic analysis, we derive a variety of effective boundary conditions directly applicable to the EN system for the bulk region. This EN system can be solved directly and efficiently without computing the solution in the boundary layer. The derivation is based on matched asymptotics, and the key idea is to bring back higher-order contributions into the effective boundary conditions. For Dirichlet boundary conditions, the higher-order terms can be neglected and the classical results (continuity of electrochemical potential) are recovered. For flux boundary conditions, higher-order terms account for the accumulation of ions in boundary layer and neglecting them leads to physically incorrect solutions. To validate the EN model, numerical computations are carried out for several examples. Our results show that solving the EN model is much more efficient than the original PNP system. Implemented with the Hodgkin-Huxley model, the computational time for solving the EN model is significantly reduced without sacrificing the accuracy of the solution due to the fact that it allows for relatively large mesh and time-step sizes.

In this work, we numerically study a dense colloidal suspension flowing through a small outlet driven by a pressure drop using lattice-Boltzmann methods. This system shows intermittent flow regimes that precede clogging events. Several pieces of evidence suggest that the temperature controls the dynamic state of the system when the driving force and the aperture size are fixed. When the temperature is low, the suspension's flow can be interrupted during long time periods, which can be even two orders of magnitude larger than the system's characteristic time (Stokes). We also find that strong thermal noise does not allow the formation of stable aggregate structures avoiding extreme clogging events, but, at the same time, it randomizes the particle trajectories and disturbs the advective particle flow through the aperture. Moreover, examining the particle velocity statistics, we obtain that in the plane normal to the pressure drop the colloids always move as free particles regardless of the temperature value. In the pressure drop direction, at high temperature the colloids experience a simple balance between advective and diffusive transport, but at low temperature the nature of the flow is much more complex, correlating with the occurrence of very long clogging events.

A computational tool for the anisotropic time-evolution of the spectral velocity correlation tensor is presented. We operate in the linear, rapid distortion limit of the mean-field-coupled equations. Each term of the equations is written in the form of an expansion to arbitrary order in the basis of irreducible representations of the SO(3) symmetry group. The computational algorithm for this calculation solves a system of coupled equations for the scalar weights of each generated anisotropic mode. The analysis demonstrates that rapid distortion rapidly but systematically generates higher-order anisotropic modes. To maintain a tractable computation, the maximum number of rotational modes to be used in a given calculation is specified a priori. The computed Reynolds stress converges to the theoretical result derived by Batchelor and Proudman [Quart. J. Mech. Appl. Math. 7, 83 (1954)] if a sufficiently large maximum number of rotational modes is utilized; more modes are required to recover the solution at later times. The emergence and evolution of the underlying multidimensional space of functions is presented here using a 64-mode calculation. Alternative implications for modeling strategies are discussed.

The flow field of moving foams is relevant for basic research and for the optimization of industrial processes such as froth flotation. However, no adequate measurement technique exists for the local velocity distribution inside the foam bulk. We have investigated the ultrasound Doppler velocimetry (UDV), providing the first two-dimensional, non-invasive velocity measurement technique with an adequate spatial $\left(10\mathrm{mm}\right)$ and temporal resolution $\left(2.5\mathrm{Hz}\right)$ that is applicable to medium scale foam flows. The measurement object is dry aqueous foam flowing upward in a rectangular channel. An array of ultrasound transducers is mounted within the channel, sending pulses along the main flow axis, and receiving echoes from the foam bulk. This results in a temporally and spatially resolved, planar velocity field up to a measurement depth of $200\mathrm{mm}$, which is approximately one order of magnitude larger than those of optical techniques. A comparison with optical reference measurements of the surface velocity of the foam allows to validate the UDV results. At $2.5\mathrm{Hz}$ frame rate an uncertainty below 15 percent and an axial spatial resolution better than $10\mathrm{mm}$ is found. Therefore, UDV is a suitable tool for monitoring of industrial processes as well as the scientific investigation of three-dimensional foam flows on medium scales.

Fluctuations in stochastic systems are usually characterized by full counting statistics, which analyzes the distribution of the number of events taking place in the fixed time interval. In an alternative approach, the distribution of the first-passage times, i.e., the time delays after which the counting variable reaches a certain threshold value, is studied. This paper presents the approach to calculate the first-passage time distribution in systems in which the analyzed current is associated with an arbitrary set of transitions within the Markovian network. Using this approach, it is shown that when the subsequent first-passage times are uncorrelated, there exist strict relations between the cumulants of the full counting statistics and the first-passage time distribution. On the other hand, when the correlations of the first-passage times are present, their distribution may provide additional information about the internal dynamics of the system in comparison to the full counting statistics; for example, it may reveal the switching between different dynamical states of the system. Additionally, I show that breaking of the fluctuation theorem for first-passage times may reveal the multicyclic nature of the Markovian network.

A main problem, which is met when computing the energy transfer of or work done by a quantum system, comes from the fact that the system may lie in states with coherence in its energy eigenstates. As is well known, when the so-called environment-induced decoherence has happened with respect to a preferred basis given by the energy basis, no coherence exists among the energy basis and the energy change of the system can be computed in a definite way. I argue that one may make use of this property, in the search for an appropriate definition of quantum work for a total system that does not include any measuring apparatus. To show how this idea may work, in this paper, I study decoherence properties of a generic slowly driven system, which is weakly coupled to a huge environment whose main body is a complex quantum system. It is shown that decoherence may generically happen for such a system.

In quantum thermodynamics, effects of finiteness of the baths have been less considered. In particular, there is no general theory which focuses on finiteness of the baths of multiple conserved quantities. Then, we investigate how the optimal performance of generalized heat engines with multiple conserved quantities alters in response to the size of the baths. In the context of general theories of quantum thermodynamics, the size of the baths has been given in terms of the number of identical copies of a system, which does not cover even such a natural scaling as the volume. In consideration of the asymptotic extensivity, we deal with a generic scaling of the baths to naturally include the volume scaling. Based on it, we derive a bound for the performance of generalized heat engines reflecting finite-size effects of the baths, which we call fine-grained generalized Carnot bound. We also construct a protocol to achieve the optimal performance of the engine given by this bound. Finally, applying the obtained general theory, we deal with simple examples of generalized heat engines. As for an example of non-independent-and-identical-distribution scaling and multiple conserved quantities, we investigate a heat engine with two baths composed of an ideal gas exchanging particles, where the volume scaling is applied. The result implies that the mass of the particle explicitly affects the performance of this engine with finite-size baths.

We discuss spontaneous breaking of internal symmetry and its Nambu-Goldstone (NG) modes in dissipative systems. We find that there exist two types of NG modes in dissipative systems corresponding to type-A and type-B NG modes in Hamiltonian systems. To demonstrate the symmetry breaking, we consider a $\text{O}\left(N\right)$ scalar model obeying a Fokker-Planck equation. We show that the type-A NG modes in the dissipative system are diffusive modes, while they are propagating modes in Hamiltonian systems. We point out that this difference is caused by the existence of two types of Noether charges, $Q_R^{\alpha }$ and $Q_A^{\alpha }$: $Q_R^{\alpha }$ are symmetry generators of Hamiltonian systems, which are not conserved in dissipative systems. $Q_A^{\alpha }$ are symmetry generators of dissipative systems described by the Fokker-Planck equation, which are conserved. We find that the NG modes are propagating modes if $Q_R^{\alpha }$ are conserved, while those are diffusive modes if they are not conserved. We also consider a $\text{SU}\left(2\right)\times \text{U}\left(1\right)$ scalar model with a chemical potential to discuss the type-B NG modes. We show that the type-B NG modes have a different dispersion relation from those in the Hamiltonian systems.

The existence of the Frenkel line in the supercritical regime of a Lennard-Jones (LJ) fluid shown through molecular dynamics (MD) simulations initially and later corroborated by experiments on argon opens up possibilities of understanding the structure and dynamics of supercritical fluids in general and of the Frenkel line in particular. The location of the Frenkel line, which demarcates two distinct physical states, liquidlike and gaslike within the supercritical regime, has been established through MD simulations of the velocity autocorrelation (VACF) and radial distribution function (RDF). We, in this article, explore the changes in the structural features of supercritical LJ fluid under partial confinement using atomistic walls. The study is carried out across the Frenkel line through a series of MD simulations considering a set of thermodynamics states in the supercritical regime ($P=5000$ bar, $240\mathrm{K}\le T\le 1500\mathrm{K}$) of argon well above the critical point. Confinement is partial, with atomistic walls located normal to $z$ and extending to “infinity” along the $x$ and $y$ directions. In the “liquidlike” regime of the supercritical phase, particles are found to be distributed in distinct layers along the $z$ axis with layer spacing less than one atomic diameter and the lateral RDF showing amorphous-like structure for specific spacings (packing frustration) and non-amorphous-like structure for other spacings. Increasing the rigidity of the atomistic walls is found to lead to stronger layering and increased structural order. For confinement with reflective walls, layers are found to form with one atomic diameter spacing and the lateral RDF showing close-packed structure for the smaller confinements. Translational order parameter and excess entropy assessment confirms the ordering taking place for atomistic wall and reflective wall confinements. In the “gaslike” regime of the supercritical phase, particle distribution along the spacing and the lateral RDF exhibit features not significantly different from that due to normal gas regime. The heterogeneity across the Frenkel line, found to be present both in bulk and confined systems, might cause the breakdown of the universal scaling between structure and dynamics of fluids necessitating the determination of a unique relationship between them.