In this work we generalize and combine Gibbs and von Neumann approaches to build, for the first time, a rigorous definition of entropy for hybrid quantum-classical systems. The resulting function coincides with the two cases above when the suitable limits are considered. Then, we apply the MaxEnt principle for this hybrid entropy function and obtain the natural candidate for the hybrid canonical ensemble (HCE). We prove that the suitable classical and quantum limits of the HCE coincide with the usual classical and quantum canonical ensembles since the whole scheme admits both limits, thus showing that the MaxEnt principle is applicable and consistent for hybrid systems.

Using molecular dynamics we study the dependency of the contact mechanics on the sliding speed when an elastic block (cylinder) with a $cos\left(q_{0}x\right)$ surface height profile is sliding in adhesive contact on a rigid flat substrate. The atoms on the block interact with the substrate atoms by Lennard-Jones potentials, and we consider both commensurate and (nearly) incommensurate contacts. For the incommensurate system the friction force fluctuates between positive and negative values, with an amplitude proportional to the sliding speed, but with the average close to zero. For the commensurate system the (time-averaged) friction force is much larger and nearly velocity independent. For both types of systems the width of the contact region is velocity independent even when, for the commensurate case, the frictional shear stress increases from zero (before sliding) to $\approx 0.1\mathrm{MPa}$ during sliding. This frictional shear stress, and the elastic modulus used, are typical for polydimethylsiloxane rubber sliding on a glass surface, and we conclude that the reduction in the contact area observed in some experiments when increasing the tangential force must be due to effects not included in our model study, such as viscoelasticity or elastic nonlinearity.

Cross sections for photo-induced bound-free and free-free transitions in plasmas are evaluated in the average-atom approximation and applied to determine opacities of dense plasmas of light elements. Parameters characterizing the plasmas (chemical potential, average ionic charge, free electron density, bound and continuum wave functions, and occupation numbers) are obtained from the average-atom model. Lowest-order calculations of the free-free cross sections, which diverge in the low-frequency limit, are regularized by accounting for the finite electron-ion relaxation time. The resulting analysis provides the basis for average-atom studies of plasma opacities. Such studies are presented for dense lithium, beryllium, boron, and carbon. Applications are given to Rosseland mean opacities of dense hydrogen and deuterium plasmas and to comparisons of free-free to bound-free opacities in shock-compressed plasmas. Average-atom cross section and opacity calculations are extended to plasmas consisting of more than one ionic species, boron nitride, polystyrene, and a composite H, He, C plasma.

We investigate the impact-induced damage and fracture of a bar-shaped specimen of heterogeneous materials focusing on how the system approaches perforation as the impact energy is gradually increased. A simple model is constructed which represents the bar as two rigid blocks coupled by a breakable interface with disordered local strength. The bar is clamped at the two ends, and the fracture process is initiated by an impactor hitting the bar in the middle. Our calculations revealed that depending on the imparted energy, the system has two phases: at low impact energies the bar suffers damage but keeps its integrity, while at sufficiently high energies, complete perforation occurs. We demonstrate that the transition from damage to perforation occurs analogous to continuous phase transitions. Approaching the critical point from below, the intact fraction of the interface goes to zero, while the deformation rate of the bar diverges according to power laws as function of the distance from the critical energy. As the degree of disorder increases, farther from the transition point the critical exponents agree with their zero disorder counterparts; however, close to the critical point a crossover occurs to a higher exponent.

A charged colloidal particle suspended in an electrolyte experiences electroviscous stresses arising from motion-driven electrohydrodynamic phenomena. Under certain conditions, the additional contribution from electroviscous drag forces to the total drag experienced by the moving particle can lead to measurable deviations of particle diffusion coefficients from values predicted by the well known Stokes-Einstein relation that describes diffusive behavior of small particles in an unbounded charge-free fluid. In this study, we investigate the role of electroviscous stresses on nanoparticle diffusion in confined geometries using both simulations and experiment. We compare our experimental measurements with the results of a numerically solved continuum model based on the Poisson-Nernst-Planck-Stokes system of equations and find good agreement between experiment and theory. Depending on the radius of the counterion species in solution and the degree of confinement, we find that the viscous drag on polystyrene nanoparticles can be augmented by approximately 10–$25\%$ compared to the values predicted by pure hydrodynamic models in the absence of free charge in the fluid. This enhancement corresponds approximately to a 5–$10\%$ increase compared to the electroviscous contribution for a charged particle in an unbounded fluid. Contrary to recent reports in the experimental literature, we find neither experimental nor theoretical evidence of an anomalously large enhancement of electroviscous forces on a confined charged nanoparticle in solution.

We continue our theoretical study of a recently proposed two-dimensional colloidal system with attractive critical Casimir and repulsive magnetic dipole forces that can be tuned easily and independently from each other via the temperature and the strength of an external magnetic field, respectively [K. Marolt, M. Zimmermann, and R. Roth, Phys. Rev. E 100, 052602 (2019)]. Using this freedom, it is possible to construct a competing interaction potential that causes microphase separation featuring spatially inhomogeneous cluster, stripe, and bubble phases in the bulk, i.e., in an infinite system without an external potential. In the present work, we demonstrate by means of density functional theory that microphase separation can also occur in finite geometries. In a square cell with a side length of 20 or 30 colloid diameters, we observe the emergence of highly structured cluster and ring phases at intermediate bulk densities in addition to almost uniform fluid phases for lower and higher bulk densities. We then employ dynamic density functional theory to determine how the system reacts when the temperature and the magnetic field are altered over time, and we show how to induce a transition from the liquid to the cluster/ring phase and also from the cluster directly to the ring phase. We find that often a slowly varying and nontrivial path in parameter space is required to reach a stable state, whereas abrupt changes are prone to lead to metastable configurations.

We present a theoretical calculation of the changes in the Hamaker constant due to the anomalous reduction of the static dielectric function of water. Under confinement, the dielectric function of water decreases from a bulk value of 80 down to 2. If the confining walls are made of a dielectric material, the Hamaker constant reduces by almost 90%. However, if the confinement is realized with metallic plates, there is little change in the Hamaker constant. Additionally, we show that confinement can be used to decreases the Debye screening length without changing the salt concentration. This in turn is used to change the Hamaker constant in the presence of electrolytes.

This study utilizes computations based on a soft-particle discrete element method for investigating the scaling of velocity in the region of orifice influence situated directly above and in proximity to the outlet in a two-dimensional silo. The velocity at the exit scales with the outlet size ($D$), in striking agreement with the earlier studies. However, the scaling of velocity upstream of the outlet with $D$ as the length scale does not exist. Consequently, we present a scaling with a length parameter $h_e$ being the height of an equi-inertial curve, which is defined to be a curve on which the inertial number is constant, thereby consolidating the coexisting different flow regimes in a discharging silo. The velocity corresponding to an equi-inertial curve, when measured relative to the velocity at the outlet, scales very well with $h_e$ for low inertial numbers belonging to the dense flow regime. However, such scaling does not hold for high inertial numbers corresponding to the rapid flow regime in the region located closer to the orifice. We tie this scaling breakdown to the velocity fluctuations in light of the similarity between the profiles of scaled relative velocity and the scaled kinetic pressure, suggesting $h_e$ to be a promising candidate for unifying the kinematics of granular flow near the outlet in the silo.

A planar laser pulse propagating in vacuum can exhibit an extremely large ponderomotive force. This force, however, cannot impart net energy to an electron: As the pulse overtakes the electron, the initial impulse from its rising edge is completely undone by an equal and opposite impulse from its trailing edge. Here we show that planarlike “flying focus” pulses can break this symmetry, imparting relativistic energies to electrons. The intensity peak of a flying focus—a moving focal point resulting from a chirped laser pulse focused by a chromatic lens—can travel at any subluminal velocity, forward or backward. As a result, an electron can gain enough momentum in the rising edge of the intensity peak to outrun and avoid the trailing edge. Accelerating the intensity peak can further boost the momentum gain. Theory and simulations demonstrate that these dynamic intensity peaks can backwards accelerate electrons to the MeV energies required for radiation and electron diffraction probes of high energy density materials.

The aim of this paper is to investigate the effects of a rotating ion beam on the temperature gradient instability (TGI) in completely ionized plasmas. The interplay of the temperature and density gradients provides the basis for experiencing an unstable inhomogeneous plasma medium due to TGI taken under consideration. The density and temperature gradients are considered perpendicular to the magnetic field where a nonrelativistic rotating ion beam such as ${\mathrm{O}}^{+}$ is present. By implementing the kinetic theory together with a zeroth-order approximation of geometrical optics, the dielectric permittivity tensor of the inhomogeneous plasma is obtained where by a suitable linear eikonal equation, the growth rate of the TGI in the collisional regime is calculated in the presence of a rotating ion beam. In such a configuration an unstable condition is experienced in regions with opposite electron density and temperature gradients, where it is destabilized by the temperature and plasma density gradients and the frequent electron collisions. As a consequence, the results reveal that the TGI can be damped or modified through interaction with the rotating ion beam depending on the characteristics of the ion beam, namely, velocity and density.

We introduce a machine-learning-based framework for constructing continuum a non-Newtonian fluid dynamics model directly from a microscale description. Dumbbell polymer solutions are used as examples to demonstrate the essential ideas. To faithfully retain molecular fidelity, we establish a micro-macro correspondence via a set of encoders for the microscale polymer configurations and their macroscale counterparts, a set of nonlinear conformation tensors. The dynamics of these conformation tensors can be derived from the microscale model, and the relevant terms can be parametrized using machine learning. The final model, named the deep non-Newtonian model ($\mathrm{Dee}\mathrm{P}{\mathrm{N}}^2$), takes the form of conventional non-Newtonian fluid dynamics models, with a generalized form of the objective tensor derivative that retains the microscale interpretations. Both the formulation of the dynamic equation and the neural network representation rigorously preserve the rotational invariance, which ensures the admissibility of the constructed model. Numerical results demonstrate the accuracy of $\mathrm{Dee}\mathrm{P}{\mathrm{N}}^2$ where models based on empirical closures show limitations.

In their seminal paper on scattering by an inhomogeneous solid, Debye and coworkers proposed a simple exponentially decaying function for the two-point correlation function of an idealized class of two-phase random media. Such Debye random media, which have been shown to be realizable, are singularly distinct from all other models of two-phase media in that they are entirely defined by their one- and two-point correlation functions. To our knowledge, there has been no determination of other microstructural descriptors of Debye random media. In this paper, we generate Debye random media in two dimensions using an accelerated Yeong-Torquato construction algorithm. We then ascertain microstructural descriptors of the constructed media, including their surface correlation functions, pore-size distributions, lineal-path function, and chord-length probability density function. Accurate semianalytic and empirical formulas for these descriptors are devised. We compare our results for Debye random media to those of other popular models (overlapping disks and equilibrium hard disks) and find that the former model possesses a wider spectrum of hole sizes, including a substantial fraction of large holes. Our algorithm can be applied to generate other models defined by their two-point correlation functions, and their other microstructural descriptors can be determined and analyzed by the procedures laid out here.

A robust impurity detection and tracking code, able to generate large sets of dust tracks from tokamak camera footage, is presented. This machine learning–based code is tested with cameras from the Joint European Torus, Doublet-III-D, and Magnum-PSI and is able to generate dust tracks with a $65–100\%$ classification accuracy. Moreover, the number dust particles detected from a single camera shot can be up to the order of 1000. Several areas of improvement for the code are highlighted, such as generating more significant training data sets and accounting for selection biases. Although the code is tested with dust in single two-dimensional camera views, it could easily be applied to multiple-camera stereoscopic reconstruction or nondust impurities.

Free-energy difference calculations based on atomistic simulations generally improve in accuracy when sampling from a sequence of intermediate equilibrium thermodynamic states that bridge the configuration space between two states of interest. For reasons of efficiency, usually the same samples are used to calculate the stepwise difference of such an intermediate to both adjacent intermediates. However, this procedure violates the assumption of uncorrelated estimates that is necessary to derive both the optimal sequence of intermediate states and the widely used Bennett acceptance ratio estimator. In this work, via a variational approach, we derive the sequence of intermediate states and the corresponding estimator with minimal mean-squared error that account for these correlations and assess its accuracy.

Uniaxial rods in a nematic phase diffuse preferentially in the direction parallel to the nematic director $\widehat{\mathbf{n}}$. The nematic director field $\widehat{\mathbf{n}}\left(\mathbf{r}\right)$ of a chiral twist-bend nematic ($N_{\mathrm{TB}}$) phase of achiral banana-shaped particles, recently discovered experimentally, displays a heliconical twist of given handedness and periodicity. Using simulations, we investigate the long-time macroscopic diffusion in $N_{\mathrm{TB}}$ phases, and find that the predilection of curved rods to diffuse in the direction of the twisting $\widehat{\mathbf{n}}\left(\mathbf{r}\right)$ yields a fascinating chiral dynamics along helices, even though achiral curved rods display Brownian motion with a nontrivial rototranslational coupling. We devise a machine learning protocol to characterize the helicoidal particle trajectories, finding that their pitch and radius are determined by the pitch and conical angle of the $N_{\mathrm{TB}}$ phase thereby connecting its structural and dynamical properties.

We investigate the mixed-spin Blume-Capel model with spin-1/2 and spin-$S$ ($S=1$, 2, and 3) on the simple cubic and body-centered cubic lattices with single-ion-splitting crystal field ($\mathrm{\Delta }$) by using the Metropolis and the Wang-Landau Monte Carlo methods. We show that the two methods are complementary: The Wang-Landau algorithm is efficient to construct phase diagrams and the Metropolis algorithm allows access to large-sized lattices. By numerical simulations, we prove that the tricritical point is independent of $S$ for both lattices. The positions of the tricritical point in the phase diagram are determined as [${\mathrm{\Delta }}_t/J=2.978\left(1\right)$; $k_B{T}_t/J=0.439\left(1\right)$] and [${\mathrm{\Delta }}_t/J=3.949\left(1\right)$; $k_B{T}_t/J=0.854\left(1\right)$] for the simple cubic and the body-centered cubic lattices, respectively. A very strong supercritical slowing down and hysteresis were observed in the Metropolis update close to first-order transitions for $\mathrm{\Delta }>{\mathrm{\Delta }}_t$ in the body-centered cubic lattice. In addition, for both lattices we found a line of compensation points, where the two sublattice magnetizations have the same magnitude. We show that the compensation lines are also $S$ independent.

We numerically investigate negative mobility of an inertial Brownian particle moving in a periodic double-well substrate potential in the presence of a time-periodic force and a constant bias. For the deterministic case, we find from the average velocity that the varying shape parameter and driving forces can cause negative mobility, differential negative mobility, and giant positive mobility. We analyze these findings via the bifurcation diagram and maximal Lyapunov exponent and find that certain chaos can give rise to negative mobility. For the presence of a Gaussian color noise, the results suggest that the noise intensity can enhance or result in negative and positive mobilities, whereas correlation time can enhance, weaken, or even eliminate them. On the basis of the time series, phase-space map, and power spectrum of various attractors, we unveil how these mobilities connect to strong chaotic attractors (SCAs), including both stable attractor and unstable attractors, and propose an underlying mechanism that SCAs can result in the negative mobility, whereas other attractors do not. Our findings may be potentially useful for research on anomalous transports of the particles and on designs of various devices, such as atomic chains, crystals with dislocations, and superconducting nanowires, etc.

We investigate theoretically the emergence of classical statistical physics in a finite quantum system that is either totally isolated or otherwise subjected to a quantum measurement process. We show via a random matrix theory approach to nonintegrable quantum systems that the set of outcomes of the measurement of a macroscopic observable evolve in time like stochastic variables, whose variance satisfies the celebrated Einstein relation for Brownian diffusion. Our results show how to extend the framework of eigenstate thermalization to the prediction of properties of quantum measurements on an otherwise closed quantum system. We show numerically the validity of the random matrix approach in quantum chain models.

Semiclassical mechanics allows for a description of quantum systems which preserves their phase information, and thus interference effects, while using only the system's classical dynamics as an input. In particular one of the strengths of a semiclassical description is to present a coherent picture which (to negligible higher-order $\hslash$ corrections) is independent of the particular canonical coordinates used. However, this coherence relies heavily on the use of the stationary phase approximation. It turns out, however, that in some important cases, a brutal application of stationary phase approximation washes out all interference, and thus quantum, effects. In this paper, we address this issue in detail in one of its simplest instantiations, namely the evaluation of the time evolution of the expectation value of an operator. We explain why it is necessary to include contributions which are not in the neighborhood of stationary points and provide new semiclassical expressions for the evolution of the expectation values. The efficiency of our approach is based on the fact that we treat analytically all the integrals that can be performed within the stationary phase approximation, implying that the remaining integrals are simple integrals, in the sense that the integrand has no significant variations on the quantum scale (and thus they are very easy to perform numerically). This to be contrasted with other approaches such as the ones based on initial value representation, popular in chemical and molecular physics, which avoid a root search for the classical dynamics, but at the cost of performing numerically integrals whose evaluation requires a sampling on the quantum scale, and which are therefore not well designed to address the deep semiclassical regime. Along the way, we get a deeper understanding of the origin of these interference effects and an intuitive geometric picture associated with them.

Recently, we have shown that the Manakov equation can admit a more general class of nondegenerate vector solitons, which can undergo collision without any intensity redistribution in general among the modes, associated with distinct wave numbers, besides the already-known energy exchanging solitons corresponding to identical wave numbers. In the present comprehensive paper, we discuss in detail the various special features of the reported nondegenerate vector solitons. To bring out these details, we derive the exact forms of such vector one-, two-, and three-soliton solutions through Hirota bilinear method and they are rewritten in more compact forms using Gram determinants. The presence of distinct wave numbers allows the nondegenerate fundamental soliton to admit various profiles such as double-hump, flat-top, and single-hump structures. We explain the formation of double-hump structure in the fundamental soliton when the relative velocity of the two modes tends to zero. More critical analysis shows that the nondegenerate fundamental solitons can undergo shape-preserving as well as shape-altering collisions under appropriate conditions. The shape-changing collision occurs between the modes of nondegenerate solitons when the parameters are fixed suitably. Then we observe the coexistence of degenerate and nondegenerate solitons when the wave numbers are restricted appropriately in the obtained two-soliton solution. In such a situation we find the degenerate soliton induces shape-changing behavior of nondegenerate soliton during the collision process. By performing suitable asymptotic analysis we analyze the consequences that occur in each of the collision scenario. Finally, we point out that the previously known class of energy-exchanging vector bright solitons, with identical wave numbers, turns out to be a special case of nondegenerate solitons.