Nonequilibrium Transition Research Articles

Wetting Transitions Displayed by Persistent Active Particles.

A lattice model for active matter is studied numerically, showing that it displays wetting transitions between three distinctive phases when in contact with an impenetrable wall. The particles in the model move persistently, tumbling with a small rate α, and interact via exclusion volume only. When increasing the tumbling rates α, the system transits from total wetting to partial wetting and unwetting phases. In the first phase, a wetting film covers the wall, with increasing heights when α is reduced. The second phase is characterized by wetting droplets on the wall with a periodic spacing between them. Finally, the wall dries with few particles in contact with it. These phases present nonequilibrium transitions. The first transition, from partial to total wetting, is continuous and the fraction of dry sites vanishes continuously when decreasing the tumbling rate α. For the second transition, from partial wetting to dry, the mean droplet distance diverges logarithmically when approaching the critical tumbling rate, with saturation due to finite-size effects.

Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology.

Cellular drug targets exist within networked function-generating systems whose constituent molecular species undergo dynamic interdependent non-equilibrium state transitions in response to specific perturbations (i.e.. inputs). Cellular phenotypic behaviors are manifested through the integrated behaviors of such networks. However, in vitro data are frequently measured and/or interpreted with empirical equilibrium or steady state models (e.g. Hill, Michaelis-Menten, Briggs-Haldane) relevant to isolated target populations. We propose that cells act as analog computers, "solving" sets of coupled "molecular differential equations" (i.e. represented by populations of interacting species)via "integration" of the dynamic state probability distributions among those populations. Disconnects between biochemical and functional/phenotypic assays (cellular/in vivo) may arise with targetcontaining systems that operate far from equilibrium, and/or when coupled contributions (including target-cognate partner binding and drug pharmacokinetics) are neglected in the analysis of biochemical results. The transformation of drug discovery from a trial-and-error endeavor to one based on reliable design criteria depends on improved understanding of the dynamic mechanisms powering cellular function/dysfunction at the systems level. Here, we address the general mechanisms of molecular and cellular function and pharmacological modulation thereof. We outline a first principles theory on the mechanisms by which free energy is stored and transduced into biological function, and by which biological function is modulated by drug-target binding. We propose that cellular function depends on dynamic counter-balanced molecular systems necessitated by the exponential behavior of molecular state transitions under non-equilibrium conditions, including positive versus negative mass action kinetics and solute-induced perturbations to the hydrogen bonds of solvating water versus kT.

Experimental Evidence for a Structural-Dynamical Transition in Trajectory Space.

Among the key insights into the glass transition has been the identification of a nonequilibrium phase transition in trajectory space which reveals phase coexistence between the normal supercooled liquid (active phase) and a glassy state (inactive phase). Here, we present evidence that such a transition occurs in experiments. In colloidal hard spheres, we find a non-Gaussian distribution of trajectories leaning towards those rich in locally favored structures (LFSs), associated with the emergence of slow dynamics. This we interpret as evidence for a nonequilibrium transition to an inactive LFS-rich phase. Reweighting trajectories reveals a first-order phase transition in trajectory space between a normal liquid and a LFS-rich phase. We also find evidence for a purely dynamical transition in trajectory space.

Multiple phase transitions in an agent-based evolutionary model with neutral fitness.

Null models are crucial for understanding evolutionary processes such as speciation and adaptive radiation. We analyse an agent-based null model, considering a case without selection—neutral evolution—in which organisms are defined only by phenotype. Universal dynamics has previously been demonstrated in a related model on a neutral fitness landscape, showing that this system belongs to the directed percolation (DP) universality class. The traditional null condition of neutral fitness (where fitness is defined as the number of offspring each organism produces) is extended here to include equal probability of death among organisms. We identify two types of phase transition: (i) a non-equilibrium DP transition through generational time (i.e. survival), and (ii) an equilibrium ordinary percolation transition through the phenotype space (based on links between mating organisms). Owing to the dynamical rules of the DP reaction–diffusion process, organisms can only sparsely fill the phenotype space, resulting in significant phenotypic diversity within a cluster of mating organisms. This highlights the necessity of understanding hierarchical evolutionary relationships, rather than merely developing taxonomies based on phenotypic similarity, in order to develop models that can explain phylogenetic patterns found in the fossil record or to make hypotheses for the incomplete fossil record of deep time.

Dynamic phases of active matter systems with quenched disorder.

Depinning and nonequilibrium transitions within sliding states in systems driven over quenched disorder arise across a wide spectrum of size scales ranging from atomic friction at the nanoscale, flux motion in type II superconductors at the mesoscale, colloidal motion in disordered media at the microscale, and plate tectonics at geological length scales. Here we show that active matter or self-propelled particles interacting with quenched disorder under an external drive represents a class of system that can also exhibit pinning-depinning phenomena, plastic flow phases, and nonequilibrium sliding transitions that are correlated with distinct morphologies and velocity-force curve signatures. When interactions with the substrate are strong, a homogeneous pinned liquid phase forms that depins plastically into a uniform disordered phase and then dynamically transitions first into a moving stripe coexisting with a pinned liquid and then into a moving phase-separated state at higher drives. We numerically map the resulting dynamical phase diagrams as a function of external drive, substrate interaction strength, and self-propulsion correlation length. These phases can be observed for active matter moving through random disorder. Our results indicate that intrinsically nonequilibrium systems can exhibit additional nonequilibrium transitions when subjected to an external drive.

Multiple bifurcations with signal enhancement in nonlinear mid-infrared thermal lens spectroscopy.

We report a novel nonlinear mid-infrared vibrational spectroscopy regime where multiple bifurcations and signal enhancement are observed in the photothermal spectrum of a 6 μm-thick layer of 4-octyl-4'-cyanobiphenyl (8CB) liquid crystal. For increasing pump power values, the nonlinear evolution of the photothermal spectrum is studied in 8CB samples initially in the crystalline and smectic-A phase and their non-equilibrium transitions are characterized with pump-probe thermal lens spectroscopy. The nonlinear photothermal phenomena can be explained by the nucleation of localized non-equilibrium transitions that leads to the formation of bubbles, which modify the thermal lensing behavior. Analysis of the multiple bifurcations reveals a universal critical exponent for these non-equilibrium dynamics that can be linked to mean field theory. We report for the first time simultaneous measurement of the photothermal signal amplitude and phase behavior in the nonlinear regime. Due to the signal enhancement and spectral narrowing observed, nonlinear photothermal behavior shows promise for improvement in sensitivity and signal contrast in mid-infrared, attractive for sample characterization in the mid-infrared.

Неравновесная стадия фазового перехода первого рода: стохастические модели и алгоритмы решения

Неравновесная стадия фазового перехода первого рода: стохастические модели и алгоритмы решения

Direct Observation of Alternating Stretch‐Coil and Coil‐Stretch Transitions of Semiflexible Polymers in Microstructured Flow

Analyzing the behavior of semiflexible polymers experiencing hydrodynamic forces is an important step toward a better understanding of polymer dynamics in microfluidic applications as well as in living cells. In particular, studying conformational changes of fluorescently labeled, semiflexible actin filaments in flow fields of spatially varying flow strength will significantly contribute to this goal. The experimental situation is realized in flows through structured microchannels with alternating high‐ and low‐velocity segments. While entering the wider channel segments, the semiflexible filaments undergo a buckling transition under compression whereas they are stretched with a suppression of thermal fluctuations in the extensional regime when reentering the narrow segments. The nature of these nonequilibrium and nonstationary conformational transitions is characterized by analyzing the evolution of the end‐to‐end distances, center‐of‐mass velocities, and bending energies along the passage of the filaments through the channels. image

Studying plastic shear localization in aluminum alloys under dynamic loading

An experimental and theoretical study of plastic shear localization mechanisms observed under dynamic deformation using the shear–compression scheme on a Hopkinson–Kolsky bar has been carried out using specimens of AMg6 alloy. The mechanisms of plastic shear instability are associated with collective effects in the microshear ensemble in spatially localized areas. The lateral surface of the specimens was photographed in the real-time mode using a CEDIP Silver 450M high-speed infrared camera. The temperature distribution obtained at different times allowed us to trace the evolution of the localization of the plastic strain. Based on the equations that describe the effect of nonequilibrium transitions on the mechanisms of structural relaxation and plastic flow, numerical simulation of plastic shear localization has been performed. A numerical experiment relevant to the specimen-loading scheme was carried out using a system of constitutive equations that reflect the part of the structural relaxation mechanisms caused by the collective behavior of microshears with the autowave modes of the evolution of the localized plastic flow. Upon completion of the experiment, the specimens were subjected to microstructure analysis using a New View-5010 optical microscope–interferometer. After the dynamic deformation, the constancy of the Hurst exponent, which reflects the relationship between the behavior of defects and roughness induced by the defects on the surfaces of the specimens is observed in a wider range of spatial scales. These investigations revealed the distinctive features in the localization of the deformation followed by destruction to the script of the adiabatic shear. These features may be caused by the collective multiscale behavior of defects, which leads to a sharp decrease in the stress-relaxation time and, consequently, a localized plastic flow and generation of fracture nuclei in the form of adiabatic shear. Infrared scanning of the localization zone of the plastic strain in situ and the subsequent study of the defect structure corroborated the hypothesis about the decisive role of non-equilibrium transitions in defect ensembles during the evolution of a localized plastic flow.

Impurity-assisted terahertz luminescence in quantum well nanostructures under interband photoexсitation

The paper presents the results of an experimental study of impurity-assisted photoluminescence in the far- (terahertz) and near-infrared spectral ranges in n-GaAs/AlGaAs quantum well structures with different well widths under interband photoexcitation of electron–hole pairs. The optical electron transitions between the first electron subband and donor ground state as well as between excited and ground donor states were revealed in the far-infrared photoluminescence spectra. Observation of these optical electron transitions became possible because of the depopulation of the donor ground state in the quantum well due to the non-equilibrium charge carrier radiative transitions from the donor ground state to the first heavy hole subband. The opportunity to tune the terahertz radiation wavelength in structures with doped quantum wells by changing the quantum well width was demonstrated experimentally.

Equilibrium free-energy differences at different temperatures from a single set of nonequilibrium transitions.

Crook's fluctuation theorem (CFT) and Jarzynski equality (JE) are effective tools for obtaining free-energy difference ΔF(λ_{A}→λ_{B},T_{0}) through a set of finite-time protocol driven nonequilibrium transitions between two equilibrium states A and B [parametrized by the time-varying protocol λ(t)] at the same temperature T_{0}. Using the generalized dimensionless work function ΔW_{G}, we extend CFT to transitions between two nonequilibrium steady states (NESSs) created by a thermal gradient. We show that it is possible, provided the period over which the transitions occur is sufficiently long, to obtain ΔF(λ_{A}→λ_{B},T_{0}) for different values of T_{0}, using the same set of finite-time transitions between these two NESSs. Our approach thus completely eliminates the need to make new samples for each new T_{0}. The generalized form of JE arises naturally as the average of the exponentiated ΔW_{G}. The results are demonstrated on two test cases: (i) a single particle quartic oscillator having a known closed form ΔF, and (ii) a one-dimensional ϕ^{4} chain. Each system is sampled from the canonical distribution at an arbitrary T^{'} with λ=λ_{A}, then subjected to a temperature gradient between its ends, and after steady state is reached, the protocol change λ_{A}→λ_{B} is effected in time τ, following which ΔW_{G} is computed. The reverse path likewise initiates in equilibrium at T^{'} with λ=λ_{B} and the protocol is time reversed leading to λ=λ_{A} and the reverse ΔW_{G}. Our method is found to be more efficient than either JE or CFT when free-energy differences at multiple T_{0}'s are required for the same system.

Macroscopic yielding in jammed solids is accompanied by a nonequilibrium first-order transition in particle trajectories.

We use computer simulations to analyze the yielding transition during large-amplitude oscillatory shear of a simple model for soft jammed solids. Simultaneous analysis of global mechanical response and particle-scale motion demonstrates that macroscopic yielding, revealed by a smooth crossover in mechanical properties, is accompanied by a sudden change in the particle dynamics, which evolves from nondiffusive motion to irreversible diffusion as the amplitude of the shear is increased. We provide numerical evidence that this sharp change corresponds to a nonequilibrium first-order dynamic phase transition, thus establishing the existence of a well-defined microscopic dynamic signature of the yielding transition in amorphous materials in oscillatory shear.

Relation of the fourth-order statistical invariants of velocity gradient tensor in isotropic turbulence.

We show by direct numerical simulations (DNSs) that in different types of isotropic turbulence, the fourth-order statistical invariants have approximately a linear relation, which can be represented by a straight line in the phase plane, passing two extreme states: the Gaussian state and the restricted Euler state. Also, each DNS case corresponds to an equilibrium region that is roughly Reynolds-dependent. In addition, both the time reversal and the compressibility effect lead to nonequilibrium transition processes in this phase plane. This observation adds a new restriction on the mean-field theory.

Kibble-Zurek scaling in periodically driven quantum systems

We study the slow crossing of non-equilibrium quantum phase transitions in periodically driven systems. We explicitly consider a spin chain with a uniform time-dependent magnetic field and focus on the Floquet state that is adiabatically connected to the ground state of the static model. We find that this Floquet ground state undergoes a series of quantum phase transitions characterized by a non-trivial topology. To dynamically probe these transitions, we propose to start with a large driving frequency and slowly decrease it as a function of time. Combining analytical and numerical methods, we uncover a Kibble-Zurek scaling that persists in the presence of moderate interactions. This scaling can be used to experimentally demonstrate non-equilibrium transitions that cannot be otherwise observed.

Quantum annealing and nonequilibrium dynamics of Floquet Chern insulators

Inducing topological transitions by a time-periodic perturbation offers a route to controlling the properties of materials. Here we show that the adiabatic preparation of a non-trivial state involves a selective population of edge-states, due to exponentially-small gaps preventing adiabaticity. We illustrate this by studying graphene-like ribbons with hopping's phases of slowly increasing amplitude, as for, e.g., a circularly polarized laser slowly turned-on. The induced currents have large periodic oscillations, but flow solely at the edges upon time-averaging, and can be controlled by focusing the laser on either edge. The bulk undergoes a non-equilibrium topological transition, as signaled by the local Chern marker introduced by Bianco & Resta in equilibrium. The failure of the adiabatic picture in presence of intraband resonances is discussed.

Single DNA molecule jamming and history-dependent dynamics during motor-driven viral packaging.

In many viruses molecular motors forcibly pack single DNA molecules to near-crystalline density into ~50–100 nm prohead shells1, 2. Unexpectedly, we found that packaging frequently stalls in conditions that induce net attractive DNA-DNA interactions3. Here, we present findings suggesting that this stalling occurs because the DNA undergoes a nonequilibrium jamming transition analogous to that observed in many soft-matter systems, such as colloidal and granular systems4–8. Experiments in which conditions are changed during packaging to switch DNA-DNA interactions between purely repulsive and net attractive reveal strongly history-dependent dynamics. An abrupt deceleration is usually observed before stalling, indicating that a transition in DNA conformation causes an abrupt increase in resistance. Our findings suggest that the concept of jamming can be extended to a single polymer molecule. However, compared with macroscopic samples of colloidal particles5 we find that single DNA molecules jam over a much larger range of densities. We attribute this difference to the nanoscale system size, consistent with theoretical predictions for jamming of attractive athermal particles.9, 10

Off-equilibrium sphaleron transitions in the glasma

We perform first classical-statistical real time lattice simulations of topological transitions in the non-equilibrium Glasma of weakly coupled but highly occupied gauge fields created immediately after the collision of ultra-relativistic nuclei. Simplifying our description by employing SU(2) gauge fields, and neglecting their longitudinal expansion, we find that the rate of topological transitions is initially strongly enhanced relative to the thermal sphaleron transition rate and decays with time during the thermalization process. Qualitative features of the time dependence of this non-equilibrium transition rate can be understood when expressed in terms of the magnetic screening length, which we also extract non-perturbatively. A detailed investigation of auto-correlation functions of the Chern-Simons number ($N_{CS}$) reveals non-Markovian features of the evolution distinct from previous simulations of non-Abelian plasmas in thermal equilibrium.

Broadband terahertz spectroscopy of the insulator-metal transition driven by coherent lattice deformation at theSmNiO3/LaAlO3interface

We investigate the nonequilibrium insulator-metal transition driven in a $\mathrm{SmNi}{\mathrm{O}}_{3}$ thin film by coherent optical excitation of the $\mathrm{LaAl}{\mathrm{O}}_{3}$ substrate lattice. By probing the transient optical properties over a broad frequency range $(100\ensuremath{-}800\phantom{\rule{0.16em}{0ex}}\mathrm{c}{\mathrm{m}}^{\ensuremath{-}1})$, we analyze both the time-dependent metallic plasma and the infrared optical phonon line shapes. We show that the light-induced metallic phase in $\mathrm{SmNi}{\mathrm{O}}_{3}$ has the same carrier density as the equilibrium metallic phase. We also report that the $\mathrm{LaAl}{\mathrm{O}}_{3}$ substrate acts as a transducer only at the earlier time delays, as the vibrations are driven coherently. No long-lived structural rearrangement takes place in the substrate. Finally, we show that the transient insulator-metal transition occurs both below and above the N\'eel temperature. We conclude that the supersonic melting of magnetic order measured with ultrafast x rays is not the driving force of the formation of the metallic phase. We posit that the insulator-metal transition may origin from the rearrangement of ordered charges at the interface propagating into the film.

Reversibility and hysteresis of the sharp yielding transition of a colloidal glass under oscillatory shear.

The mechanical response of glasses remains challenging to understand. Recent results indicate that the oscillatory rheology of soft glasses is accompanied by a sharp non-equilibrium transition in the microscopic dynamics. Here, we use simultaneous x-ray scattering and rheology to investigate the reversibility and hysteresis of the sharp symmetry change from anisotropic solid to isotropic liquid dynamics observed in the oscillatory shear of colloidal glasses (D. Denisov, M.T. Dang, B. Struth, A. Zaccone, P. Schall, Sci. Rep. 5 14359 (2015)). We use strain sweeps with increasing and decreasing strain amplitude to show that, in analogy with equilibrium transitions, this sharp symmetry change is reversible and exhibits systematic frequency-dependent hysteresis. Using the non-affine response formalism of amorphous solids, we show that these hysteresis effects arise from frequency-dependent non-affine structural cage rearrangements at large strain. These results consolidate the first-order-like nature of the oscillatory shear transition and quantify related hysteresis effects both via measurements and theoretical modelling.

Atomic loss and gain as a resource for nonequilibrium phase transitions in optical lattices

Recent breakthroughs in the experimental manipulation of strongly interacting atomic Rydberg gases in lattice potentials have opened a new avenue for the study of many-body phenomena. Considerable efforts are currently being undertaken to achieve clean experimental settings that show a minimal amount of noise and disorder and are close to zero temperature. A complementary direction investigates the interplay between coherent and dissipative processes. Recent experiments have revealed a first glimpse into the emergence of a rich non-equilibrium behavior stemming from the competition of laser excitation, strong interactions and radiative decay of Rydberg atoms. The aim of the present theoretical work is to show that local incoherent loss and gain of atoms can in fact be the source of interesting out-of-equilibrium dynamics. This perspective opens new paths for the exploration of non-equilibrium critical phenomena and, more generally, phase transitions, some of which so far have been rather difficult to study. To demonstrate the richness of the encountered dynamical behavior we consider here three examples. The first two feature local atom loss and gain together with an incoherent excitation of Rydberg states. In this setting either a continuous or a discontinuous phase transition emerges with the former being reminiscent of genuine non-equilibrium transitions of stochastic processes with multiple absorbing states. The third example considers the regime of coherent laser excitation. Here the many-body dynamics is dominated by an equilibrium transition of the "model A" universality class.