Koopman mode decomposition (KMD) is a technique of nonlinear time-series analysis capable of decomposing data on complex spatiotemporal dynamics into multiple modes oscillating with single frequencies, called the Koopman modes (KMs). We apply KMD to measurement data on oscillatory dynamics of a temperature field inside a room that is a complex phenomenon ubiquitous in our daily lives and has a clear technological motivation in energy-efficient air conditioning. To characterize not only the oscillatory field (scalar field) but also associated heat flux (vector field), we introduce the notion of a temperature gradient using the spatial gradient of a KM. By estimating the temperature gradient directly from data, we show that KMD is capable of extracting a distinct structure of the heat flux embedded in the oscillatory temperature field, relevant in terms of air conditioning.

Chromatin undergoes condensation-decondensation processes repeatedly during its cell lifetime. The spatial organization of chromatin in nucleus resembles the fractal globule, of which structure significantly differs from an equilibrium polymer globule. There have been efforts to develop a polymer globule model to describe the fractal globulelike structure of tightly packed chromatin in nucleus. However, the transition pathway of a polymer toward a globular state has been often ignored. Because biological systems are intrinsically in nonequilibrium states, the transition pathway that the chromatin would take before reaching the densely packaged globule should be of importance. In this study, by employing a simple polymer model and Langevin dynamics simulations, we investigate the conformational transition of a single polymer from a swollen coil to a compact globule. We aim to elucidate the effect of transition pathways on the final globular structure. We show that a fast collapse induces a nonequilibrium structure even without a specific intramolecular interaction and that its relaxation toward an equilibrium globule is extremely slow. Due to a strong confinement, the fractal globule never relaxes into an equilibrium state during our simulations such that the globular structure becomes dependent on the transition pathway.

We study dynamic magnetic behavior in the vicinity of the dynamic phase transition (DPT) for a suitable series of samples that have different Curie temperatures $T_C$, which thus enables us to experimentally explore the role of the reduced temperature $T/T_C$ in the DPT. For this purpose, we fabricate $\mathrm{C}{\mathrm{o}}_{1-x}\mathrm{R}{\mathrm{u}}_x$ epitaxial thin films with uniaxial in-plane anisotropy by means of sputter deposition in the concentration range $0.0\le x\le 0.26$. All samples are ferromagnetic at room temperature, exhibit an abrupt magnetization reversal along their easy axis, and represent a unique $T_C$ and thus $T/T_C$ ratio according to their Ru concentration. The dynamic magnetic behavior is measured by using an ultrasensitive transverse magneto-optical detection method and the resulting dynamic states are explored as a function of the applied magnetic field amplitude $H_0$ and period $P$, as well as an additional bias field $H_b$, which is the conjugate field of the dynamic order parameter $Q$. Our experimental results demonstrate that the qualitative behavior of the dynamic phase diagram is independent of the $T/T_C$ ratio and that for all $T/T_C$ values we observe metamagnetic anomalies in the dynamic paramagnetic state, which do not exist in the corresponding thermodynamic phase diagram. However, quantitatively, these metamagnetic anomalies are very strongly dependent on the $T/T_C$ ratio, leading to an about 20-fold increase of large metamagnetic fluctuations in the paramagnetic regime as the $T/T_C$ ratio increases from 0.37 to 0.68. Also, the phase space range in which these anomalous metamagnetic fluctuations occur extends closer and closer to the critical point as $T/T_C$ increases.

We use the bond-based peridynamics approach to analyze the strength and fracture of dense granular aggregates with variable amount of a solid binding matrix, distributed according to a simple protocol in the interstitial space between particles. We show the versatility of the peridynamics approach in application to crack propagation and its scaling behavior in a homogeneous medium (in the absence of particles and pores). Then we apply this method to simulate the deformation and failure of aggregates as a function of the amount of the binding matrix under tensile loading. We find that the tensile strength is a strongly nonlinear function of the matrix volume fraction. It first increases slowly and levels off as the gap space in-between touching particles is gradually filled by the binding matrix, up to nearly 90% of the total pore volume, and then a rapid increase occurs to the maximum strength as the remaining interstitial space, composed of isolated pores between four or more particles, is filled. By analyzing the probability density functions of stresses in the particle and matrix phases, we show that the adhesion of the matrix to the particles and the thickening of stress chains (i.e., stresses distributed over larger cross sections) control the strength in the first case whereas the homogenizing effect of the matrix by filling the pores (hence reducing stress concentration) is at the origin of further increase of the strength in the second case. Interestingly, these two mechanisms contribute almost equally to the total strength.

It has long been known that every configuration of a planar elastic rod with clamped ends satisfies the property that if its centerline has constant nonzero curvature, then it is in stable equilibrium regardless of its length. In this paper, we show that for a certain class of nonplanar elastic rods, no configuration satisfies this property. In particular, using results from optimal control theory, we show that every configuration of an inextensible, unshearable, isotropic, and uniform Kirchhoff rod with clamped ends that has a helical centerline with constant nonzero curvature becomes unstable at a finite length. We also derive coordinates for computing this critical length that are independent of the rod's bending and torsional stiffness. Finally, we derive a scaling relationship between the length at which a helical rod becomes unstable and the rod's curvature, torsion, and twist. In a companion paper, these results are used to compute the set of all stable rods with helical centerlines.

In this paper, we propose an efficient coupled approach for uncertainty quantification of permeability for randomly reconstructed three-dimensional (3D) pore images, where the porosity and two-point correlations of a realistic sandstone sample are honored. The Joshi-Quiblier-Adler approach and Karhunen-Loève expansion are utilized for quick reconstruction of 3D pore images with reduced random dimensionality. The eigenvalue problem for the covariance matrix of 3D intermediate Gaussian random fields is solved equivalently by a kernel method. Then, the lattice Boltzmann method is adopted to simulate fluid flow in reconstructed pore space and evaluate permeability. Lastly, the sparse polynomial chaos expansion (sparse PCE) integrated with a feature selection method is employed to predict permeability distributions incurred by the randomness in microscopic pore structures. The feature selection process, which is intended to discard redundant basis functions, is carried out by the least absolute shrinkage and selection operator–modified least angle regression along with cross validation. The competence of our proposed approach is validated by the results from Monte Carlo simulation. It reveals that a small number of samples is sufficient for sparse PCE with feature selection to produce convincing results. Then, we utilize our method to quantify the uncertainty of permeability under different porosities and correlation parameters. It is found that the predicted permeability distributions for reconstructed 3D pore images are close to experimental measurements of Berea sandstones in the literature. In addition, the results show that porosity and correlation length are the critical influence factors for the uncertainty of permeability.

We consider a coupled top model describing two interacting large spins, which is studied semiclassically as well as quantum mechanically. This model exhibits a variety of interesting phenomena such as a quantum phase transition (QPT), a dynamical transition, and excited-state quantum phase transitions above a critical coupling strength. Both classical dynamics and entanglement entropy reveal ergodic behavior at the center of the energy density band for an intermediate range of coupling strength above QPT, where the level spacing distribution changes from Poissonian to Wigner-Dyson statistics. Interestingly, in this model we identify quantum scars as reminiscent of unstable collective dynamics even in the presence of an interaction. The statistical properties of such scarred states deviate from the ergodic limit corresponding to the random matrix theory and violate Berry's conjecture. In contrast to ergodic evolution, the oscillatory behavior in the dynamics of the unequal time commutator and survival probability is observed as the dynamical signature of a quantum scar, which can be relevant for its detection.

This paper describes a formalism for extracting spatially varying transport coefficients from simulations of a molecular fluid in a nanochannel. This approach is applied to self-diffusion of a Lennard-Jones fluid confined between two parallel surfaces. A numerical grid is laid over the domain confining the fluid, and fluid properties are projected onto the grid cells. The time correlation functions between properties in different grid cells are calculated and can be used as the basis for a fitting procedure for extracting spatially varying diffusion coefficients from the simulation. Results for the Lennard-Jones system show that transport behavior varies sharply near the liquid-solid boundary and that the changes depend on the details of the liquid-solid interaction. A quantitative difference between the reduced and detailed models is discussed. It is found that the difference could be associated with assumptions about the form of the transport equations at molecular scales in lieu of problems with the method itself. The study suggests that this approach to fitting molecular simulations to continuum equations may guide the development of appropriate coarse-grained equations to model transport phenomena at nanometer scales.

The present study is devoted to the investigation of surface anchoring and finite-size effects on nematic–smectic-$A$–smectic-$C$ $(N-\mathrm{Sm}\text{−}A-\mathrm{Sm}\text{−}C)$ phase transitions in free-standing films. Using an extended version of the molecular theory for smectic-$C$ liquid crystals, we analyze how surface anchoring and film thickness affect the thermal behavior of the order parameters in free-standing smectic films. In particular, we determine how the transition temperature depends on the surface ordering and film thickness. We show that the additional orientational order imposed by the surface anchoring may lead to a stabilization of order parameters in central layers, thus modifying the nature of the phase transitions. We compare our results with experimental findings for typical thermotropic compounds presenting a $N-\mathrm{Sm}\text{−}A-\mathrm{Sm}\text{−}C$ phase sequence.

We extend a previous analysis of the buckling properties of a linear chain of hard spheres between hard walls under transverse harmonic confinement. Two regimes are distinguished—low compression, for which the entire chain buckles, and higher compression, for which there is localized buckling. With further increase of compression, second-neighbor contacts occur; beyond this compression the structure is no longer planar, and is not treated here. A continuous model is developed which is amenable to analytical solution in the low compression regime. This is helpful in understanding the scaling properties of both finite and infinite chains.

The stability of surfactant-laden liquid film flow over a cylindrical rod is examined in creeping flow limit using standard temporal linear stability analysis. The clean film flow configuration (i.e., in absence of surfactant) is well-known to become unstable owing to Rayleigh-Plateau instability of cylindrical liquid interfaces. Previous studies demonstrated that for a static liquid film (i.e., zero basic flow) coating a rod, the presence of interfacial surfactant decrease the growth of Rayleigh-Plateau instability, but is unable to suppress it completely. Further, the presence of interfacial surfactant is known to introduce an additional mode, referred to as surfactant mode in the present work. To the best of our knowledge, the stability of surfactant mode has not been analyzed in the context of cylindrical film flows. Thus, we reexamined the stability of surfactant-laden cylindrical liquid film flow to analyze the stability behavior of the above said two modes when the basic flow is turned on. The present study reveals that the incorporation of basic flow in stability analysis leads to the complete suppression of Rayleigh-Plateau instability due to the presence of interfacial surfactants as compared to the partial suppression obtained for a stationary liquid film. Three nondimensional parameters appear for this problem: Bond number (denoted as Bo) which characterizes the strength of basic flow, Marangoni number (denoted as Ma) which signifies the presence of surfactant, and ratio of rod radius to film thickness denoted as $S$. In creeping flow limit, the characteristic equation is quadratic with one root belonging to Rayleigh-Plateau mode and the other to surfactant mode. We first carried out an asymptotic analysis to independently capture the eigenvalues corresponding to both the modes in limit of long-wave disturbances. The long-wave results show that the Rayleigh-Plateau instability is completely suppressed on increasing the Marangoni number above a critical value while the surfactant mode always remains stable in low wave-number limit. The continuation of long-wave results to arbitrary wavelength disturbances show that the suppression of Rayleigh-Plateau instability mode still holds, however, the surfactant mode becomes unstable at sufficiently high values of Marangoni number. Further, this surfactant mode instability shifts toward low wave numbers with critical Marangoni number for instability scaling with wave number in a particular fashion. We used this scaling and carried out an asymptotic analysis to capture this instability in low wave-number limit. Depending on $S$ and Bo, we observed the existence of a stable gap in terms of Ma where both the eigen-modes remain stable. Our results indicate that for a given Bond number, the width of stable gap in terms of Ma decreases with decrease in $S$ and the stable gap vanishes when $S$ is sufficiently small. The effect of increasing Bond number (or equivalently, the strength of basic flow) is found to be stabilizing for the film flow configuration.

The difficulty of choice of relaxation rates in multi-relaxation-time lattice Boltzmann model (MRT-LBM) is surmounted by solution of least-square problem of entropic stabilizer equations. Relaxation rates in the enhanced MRT-LBM are evolving with time rather than remain constants. To derive entropic stabilizer equations, nonequilibrium population is split into different modes in terms of column vectors in the inverse transform matrix. The entropic stabilizer equations are achieved by minimization of $H$-function. Different moment representations in MRT-LBM, such as Gram-Schmidt orthogonal moment, natural moment, and central moment, are tested for double periodic shear flow, shock tube problem, and lid-driven cavity flow, which demonstrates the potential of enhanced MRT-LBM.

We study vibrational statistics in current-carrying model molecular junctions using a master equation approach. In particular, we concentrate on the validity of using an effective temperature $T_{\mathrm{eff}}$ to characterize the nonequilibrium steady state of a vibrational mode. We identify cases in which a single $T_{\mathrm{eff}}$ cannot fully describe one vibrational state. In such cases, the probability distribution among different vibrational states does not follow the Boltzmann type. Consequently, the actual entropy (free energy) of the vibrational mode is lower (higher) than the corresponding thermal value given by $T_{\mathrm{eff}}$, indicating extra work can be extracted from these states. Our results will be useful for the study of a nonthermal vibrational state in the thermodynamics of nanoscale systems, and its usage in nanoscale heat engines.

We study generalized Cattaneo (telegrapher's) equations involving memory effects introduced by smearing the time derivatives. Consistency conditions where the smearing functions obey restrict freedom in their choice but the proposed scheme goes beyond the approach based on using fractional derivatives. We find conditions under which solutions of the equations considered so far can be recognized as probability distributions, i.e., are normalizable and nonnegative on their domains. Nonnegativity of solutions is demonstrated by methods of positive definite and completely monotonic functions with the Bernstein theorem being the cornerstone of the ongoing proofs. Analysis of exactly solvable examples and relevant mean-squared displacements enables us to classify diffusion processes described by such got solutions and to identify them with either ordinary or anomalous diffusion which character may change over time. To complete the present research we compare our results with those obtained using the continuous-time random-walk and the continuous-time persistent random-walk approaches.

Molecular motors are cellular machines that drive the spatial organization of the cells by transporting cargos along intracellular filaments. Although the mechanical properties of single molecular motors are relatively well characterized, it remains elusive how the geometry of a load imposed on a motor affects its processivity, i.e., the average distance that a motor moves per interaction with a filament. Here, we theoretically explore this question for a single-kinesin molecular motor by analyzing the load dependence of the stepping and detachment processes. We find that the processivity of the kinesin increases with lowering the load angle between the kinesin and the microtubule filament, due to the deceleration of the detachment rate. When the load angle is large, the processivity is predicted to enhance with accelerating the stepping rate through an optimal distribution of the load over the kinetic transition rates underlying a mechanical step of the motor. These results provide new insights into understanding of the design of potential synthetic biomolecular machines that can travel long distances with high velocities.

We investigate theoretically the freezing behavior of a two-dimensional system of hard disks on a one-dimensional external potential (typically called laser-induced freezing). As shown by earlier theoretical and numerical studies, one observes freezing of the modulated liquid upon increase of the substrate potential amplitude, and reentrant melting back into the modulated liquid when the substrate potential amplitude is increased even further. The purpose of our present work is to calculate the freezing and reentrant melting phase diagram based on information from the bulk system. To this end, we employ an integrated pressure-balance equation derived from density functional theory [Phys. Rev. E 101, 012609 (2020)]. Furthermore, we define a measure to quantify the influence of registration effects that qualitatively explain reentrant melting. Despite severe approximations, the calculated phase diagram shows good agreement with the known phase diagram obtained by Monte Carlo simulations.

Active matter systems are driven out of equilibrium at the level of individual constituents. One widely studied class are systems of athermal particles that move under the combined influence of interparticle interactions and self-propulsions, with the latter evolving according to the Ornstein-Uhlenbeck stochastic process. Intuitively, these so-called active Ornstein-Uhlenbeck particle (AOUP) systems are farther from equilibrium for longer self-propulsion persistence times. Quantitatively, this is confirmed by the increasing equal-time velocity correlations (which are trivial in equilibrium) and by the increasing violation of the Einstein relation between the self-diffusion and mobility coefficients. In contrast, the entropy production rate, calculated from the ratio of the probabilities of the position space trajectory and its time-reversed counterpart, has a nonmonotonic dependence on the persistence time. Thus, it does not properly quantify the departure of AOUP systems from equilibrium.

We examine directional locking effects in an assembly of disks driven through a square array of obstacles as the angle of drive rotates from $0{}^{\circ }$ to $90{}^{\circ }$. For increasing disk densities, the system exhibits a series of different dynamic patterns along certain locking directions, including one-dimensional or multiple-row chain phases and density-modulated phases. For nonlocking driving directions, the disks form disordered patterns or clusters. When the obstacles are small or far apart, a large number of locking phases appear; however, as the number of disks increases, the number of possible locking phases drops due to the increasing frequency of collisions between the disks and obstacles. For dense arrays or large obstacles, we find an increased clogging effect in which immobile and moving disks coexist.

A new type of plasma accelerator—a low-power $\left(<30\mathrm{W}\right)$, miniature (cm-sized), two-stage pulsed magneto-plasma-dynamic thruster—has been proposed. Being magnetized by an axially symmetric dc magnetic field of ∼200 mT, the vacuum arc discharge demonstrates a threshold behavior: Parameters such as thrust and the thrust-to-power ratio rapidly jump after a certain dc voltage (∼30 V) is applied on the accelerating electrode. We show that such an effect improves the thrust (from ∼2 to ∼210 µN), efficiency (from ∼1% to 50%), and thrust-to-power ratio (from ∼0.5 to ∼18 µN/W).