Time-reversible Dynamics Research Articles

The role of zonal flows and predator–prey oscillations in triggering the formation of edge and core transport barriers

We present direct evidence of low frequency, radially sheared, turbulence-driven flows (zonal flows (ZFs)) triggering edge transport barrier formation preceding the L- to H-mode transition via periodic turbulence suppression in limit-cycle oscillations (LCOs), consistent with predator–prey dynamics. The final transition to edge-localized mode-free H-mode occurs after the equilibrium E × B flow shear increases due to ion pressure profile evolution. ZFs are also observed to initiate formation of an electron internal transport barrier (ITB) at the q = 2 rational surface via local suppression of electron-scale turbulence. Multi-channel Doppler backscattering (DBS) has revealed the radial structure of the ZF-induced shear layer and the E × B shearing rate, ωE×B, in both barrier types. During edge barrier formation, the shearing rate lags the turbulence envelope during the LCO by 90°, transitioning to anti-correlation (180°) when the equilibrium shear dominates the turbulence-driven flow shear due to the increasing edge pressure gradient. The time-dependent flow shear and the turbulence envelope are anti-correlated (180° out of phase) in the electron ITB. LCOs with time-reversed evolution dynamics (transitioning from an equilibrium-flow dominated to a ZF-dominated state) have also been observed during the H–L back-transition and are potentially of interest for controlled ramp-down of the plasma stored energy and pressure (normalized to the poloidal magnetic field) in ITER.

Quantum Walk Echoes

Time-reversal coherent dynamics like spin echo was observed in a simple continuous-time quantum walk system. The probability distribution of a quantum walker, which spreads proportionally to the time t, can be refocused at t = 2t1 by switching the phases of the walker’s wave function at t = t1.

Tackling time-reversibility in transition path sampling molecular dynamics simulations

We discuss various implementations of the transition path sampling (TPS) method to investigate rare-events in complex systems. The key focus is dedicated to the different demands posed by molecular dynamics simulations of barrier crossing events. Thus, technical issues and tricks of trade are collected from earlier simulations of reactions, conformational changes, phase transition and phase separation processes. Along this line, the improvement of time-reversible molecular dynamics algorithms and the sampling of pathways with limited time-reversibility represent the central obstacles. The latter aspect not only extends the perspectives of the conventional TPS approach, but also leads over to the transition interface sampling concept.

Derivation of the particle dynamics from kinetic equations

We consider the microscopic solutions of the Boltzmann-Enskog equation discovered by Bogolyubov. The fact that the time-irreversible kinetic equation has time-reversible microscopic solutions is rather surprising. We analyze this paradox and show that the reversibility or irreversibility property of the Boltzmann-Enskog equation depends on the considered class of solutions. If the considered solutions have the form of sums of delta-functions, then the equation is reversible. If the considered solutions belong to the class of continuously differentiable functions, then the equation is irreversible. Also, we construct the so called approximate microscopic solutions. These solutions are continuously differentiable and they are reversible on bounded time intervals. This analysis suggests a way to reconcile the time-irreversible kinetic equations with the time-reversible particle dynamics. Usually one tries to derive the kinetic equations from the particle dynamics. On the contrary, we postulate the Boltzmann-Enskog equation or another kinetic equation and treat their microscopic solutions as the particle dynamics. So, instead of the derivation of the kinetic equations from the microdynamics we suggest a kind of derivation of the microdynamics from the kinetic equations.

Time reversibility of quantum diffusion in small-world networks

We study the time-reversal dynamics of a tight-binding electron in the Watts-Strogatz (WS) small-world networks. The localized initial wave packet at time $t=0$ diffuses as time proceeds until the time-reversal operation, together with the momentum perturbation of the strength $\eta$, is made at the reversal time $T$. The time irreversibility is measured by $I \equiv |\Pi(t = 2T) - \Pi(t = 0)|$, where $\Pi$ is the participation ratio gauging the extendedness of the wavefunction and for convenience, $t$ is measured forward even after the time reversal . When $\eta = 0$, the time evolution after $T$ makes the wavefunction at $t=2T$ identical to the one at $t=0$, and we find I=0, implying a null irreversibility or a complete reversibility. On the other hand, as $\eta$ is increased from zero, the reversibility becomes weaker, and we observe enhancement of the irreversibility. We find that $I$ linearly increases with increasing $\eta$ in the weakly-perturbed region, and that the irreversibility is much stronger in the WS network than in the local regular network.

Time-reversal characteristics of quantum normal diffusion

This paper concerns the time-reversal characteristics of intrinsic normal diffusion in quantum systems. Time-reversible properties are quantified by the time-reversal test; the system evolved in the forward direction for a certain period is time-reversed for the same period after applying a small perturbation at the reversal time, and the separation between the time-reversed perturbed and unperturbed states is measured as a function of perturbation strength, which characterizes sensitivity of the time reversed system to the perturbation and is called the time-reversal characteristic. Time-reversal characteristics are investigated for various quantum systems, namely, classically chaotic quantum systems and disordered systems including various stochastic diffusion system. When the system is normally diffusive, there exists a fundamental quantum unit of perturbation, and all the models exhibit a universal scaling behavior in the time-reversal dynamics as well as in the time-reversal characteristics, which leads us to a basic understanding of the nature of quantum irreversibility.

Universal irreversibility of normal quantum diffusion

Time-reversibility measured by the deviation of perturbed time-reversed motion from the unperturbed motion is examined for normal quantum diffusion exhibited by four classes of quantum maps with contrasting physical nature. Irrespective of the system, there exists a universal minimal quantum threshold above which the system completely loses memory of the past. The time-reversed dynamics as well as the time-reversal characteristics are asymptotically universal curves independent of the details of the systems.

Time-reversible molecular dynamics algorithms with bond constraints

Time-reversible molecular dynamics algorithms with bond constraints are derived. The algorithms are stable with and without a thermostat and in double precision as well as in single-precision arithmetic. Time reversibility is achieved by applying a central-difference expression for the velocities in the expression for Gauss' principle of least constraint. The imposed time symmetry results in a quadratic expression for the Lagrange multiplier. For a system of complex molecules with connected constraints the corresponding set of coupled quadratic equations is easily solved by a consecutive iteration scheme. The algorithms were tested on two models. One is a dumbbell model of Toluene, the other system consists of molecules with four connected constraints forming a triangle and a branch point of constraints. The equilibrium particle distributions and the mean-square particle displacements for the dumbbell model were compared to the corresponding functions obtained by GROMACS. The agreement is perfect within statistical error.

Boltzmann's Dilemma: An Introduction to Statistical Mechanics via the Kac Ring

The process of coarse-graining—here, in particular, of passing from a deterministic, simple, and time-reversible dynamics at the microscale to a typically irreversible description in terms of averaged quantities at the macroscale—is of fundamental importance in science and engineering. At the same time, it is often difficult to grasp and, if not interpreted correctly, implies seemingly paradoxical results. The kinetic theory of gases, historically the first and arguably most significant example, occupied physicists for the better part of the 19th century and continues to pose mathematical challenges to this day. In this paper, we describe the so-called Kac ring model, suggested by Mark Kac in 1956, which illustrates coarse-graining in a setting so simple that all aspects can be exposed both through elementary, explicit computation and through easy numerical simulation. In this setting, we explain a Boltzmannian “Stoßzahlansatz,” ensemble averages, the difference between ensemble averaged and “typical” system behavior, and the notion of entropy.

Numerical irreversibility in self-gravitating small N-body systems, II: Influence of instability affected by softening parameters

We investigate the fundamental characteristics of numerical irreversibility appearing in self-gravitating small N -body systems by means of a molecular dynamics method from the viewpoint of time-reversible dynamics. We reconsider a closed spherical system consisting of 250 point-particles interacting through the Plummer softened potential. To investigate the characteristics of numerical irreversibility, we examine the influence of the instability affected by the softening parameter for the softened potential (the instability considered here is the instability of a dynamical system in chaos theory, e.g., a separation rate of the distance between two nearby trajectories in phase space or speed space). To this end, under the restriction of constant initial energy, the softening parameter for the Plummer softened potential is varied from 0.005 R to 0.050 R , where R is the radius of the spherical container. We first confirm that the size of the softening parameter, i.e., the deviation of the potential from a pure gravitational potential, influences the virial ratio, the density, the pressure on the spherical container, etc., during an early stage of the relaxation process. Through a time-reversible simulation based on a velocity inversion technique, we demonstrate that numerical irreversibility due to round-off errors appears more rapidly with decreasing softening parameter. This means that the higher the instability of the system or the higher the separation rate of the distance between two nearby trajectories, the earlier the memory of the initial conditions is lost. We show that the memory loss time t m , when the simulated trajectory completely forgets its initial conditions, increases approximately linearly with the timescale of the chaotic system, i.e., the Lyapunov time t λ . In a small self-gravitating system, propagation of numerical irreversibility or loss of reversibility depends on both the energy state of the system and the instability affected by the softening parameter.

Length of Time’s Arrow

An unresolved problem in physics is how the thermodynamic arrow of time arises from an underlying time reversible dynamics. We contribute to this issue by developing a measure of time-symmetry breaking, and by using the work fluctuation relations, we determine the time asymmetry of recent single molecule RNA unfolding experiments. We define time asymmetry as the Jensen-Shannon divergence between trajectory probability distributions of an experiment and its time-reversed conjugate. Among other interesting properties, the length of time's arrow bounds the average dissipation and determines the difficulty of accurately estimating free energy differences in nonequilibrium experiments.

On the fluctuation theorem for the dissipation function and its connection with response theory

Recently, there has been considerable interest in the fluctuation theorem (FT). The Evans-Searles FT shows how time reversible microscopic dynamics leads to irreversible macroscopic behavior as the system size or observation time increases. We show that the argument of this FT, the dissipation function, plays a central role in nonlinear response theory and derive the dissipation theorem, giving exact relations for nonlinear response of classical N-body systems that are more widely applicable than previous expressions. These expressions should be verifiable experimentally. When linearized they reduce to the well-known Green-Kubo expressions for linear response.

The Steady State Fluctuation Relation for the Dissipation Function

We give a proof of transient fluctuation relations for the entropy production (dissipation function) in nonequilibrium systems, which is valid for most time reversible dynamics. We then consider the conditions under which a transient fluctuation relation yields a steady state fluctuation relation for driven nonequilibrium systems whose transients relax, producing a unique nonequilibrium steady state. Although the necessary and sufficient conditions for the production of a unique nonequilibrium steady state are unknown, if such a steady state exists, the generation of the steady state fluctuation relation from the transient relation is shown to be very general. It is essentially a consequence of time reversibility and of a form of decay of correlations in the dissipation, which is needed also for, e.g., the existence of transport coefficients. Because of this generality the resulting steady state fluctuation relation has the same degree of robustness as do equilibrium thermodynamic equalities. The steady state fluctuation relation for the dissipation stands in contrast with the one for the phase space compression factor, whose convergence is problematic, for systems close to equilibrium. We examine some model dynamics that have been considered previously, and show how they are described in the context of this work.

Interaction of acoustic waves with cracks: Elastic and inelastic nonlinearity mechanisms on different time scales

The interrelated elastic and inelastic fast and slow effects of acoustic wave interaction with cracks are discussed from a unified point of view. Special attention is given to the dissipative manifestations of the presence of cracks and to the effects of the symmetrically time-reversible slow dynamics observed for acoustically activated cracks. These effects can be more pronounced than the conventionally discussed nonlinear elastic effects (such as higher harmonic generation). Taking into account the main geometric features of cracks, a thermoelastic mechanism is proposed to consistently interpret the experimental data. Consequences of the results of these studies for seismics are discussed, and the possibilities of using the observed effects for nonlinear acoustic diagnostics of cracks are discussed.

Independence of the transient fluctuation theorem to thermostatting details

The fluctuation theorems show how macroscopic irreversibility arises from time reversible microscopic dynamics. They have been confirmed in computer simulations and in laboratory experiments. The standard proofs of the transient fluctuation theorems involve the use of time reversible deterministic thermostats to control the temperature of the system of interest. These mathematical thermostats do not occur in Nature. However, since in a gedanken experiment the thermostatting regions can be removed arbitrarily far from the system of interest, it has been argued that the precise details of the thermostat cannot be important and that the resulting fluctuation theorems apply to natural systems. In this paper we give a detailed analysis showing how the fluctuation theorem is independent of the precise mathematical details of the thermostatting mechanism for an infinite class of fictitious time reversible deterministic thermostats. Our analysis reinforces the implications of the gedanken experiment and implies that thermostats used in the derivations of fluctuation theorems are a convenient but ultimately irrelevant device.

Can Conditioning on the “Past Hypothesis” Militate Against the Reversibility Objections?

In his recent book,Time and Chance, David Albert claims that by positing that there is a uniform probability distribution defined, on the standard measure, over the space of microscopic states that are compatible with both the current macrocondition of the world, and with what he calls the “past hypothesis”, we can explain the time asymmetry of all of the thermodynamic behavior in the world. The principal purpose of this paper is to dispute this claim. I argue that Albert's proposal fails in his stated goal—to show how to use the time-reversible dynamics of Newtonian physics to “underwrite the actual content of our thermodynamic experience” (Albert 2000, 159). Albert's proposal can satisfactorily explain why the overall entropy of the universe as a whole is increasing, but it does not and cannot explain the increasing entropy of relatively small, relatively short-lived systems in energetic isolation without making use of a principle that leads to reversibility objections.

Fluctuation relations and positivity of the entropy production in irreversible dynamical systems

We give a generalization of fluctuation identities and inequalities for the entropy production when the microscopic dynamics preserves the phase space volume but is not assumed to be dynamically reversible. We find that general first properties such as the strict positivity of the entropy production or the validity of an H-theorem are unaffected by the irreversibility of the dynamics. Fluctuation identities describing the relation between entropy production and its time-reversal must, however, be changed and now involve the time-reversed dynamics.

Fluctuations Relations for Nonequilibrium Systems

Fluctuation relations have been developed over the past decade, which describe the statistical fluctuations in time-averaged properties of many-particle, nonequilibrium systems such as fluids. The fluctuation theorems show how thermodynamic irreversibility emerges from the time-reversible dynamics of the constituent molecules, and are thus of fundamental importance. The relationships also make quantitative predictions on fluctuations in small systems that are monitored over short periods, and these have been verified numerically and experimentally. Fluctuation theorems are thus anticipated to play an important role in the design of nanotechnological devices and understanding of biological processes. These relationships and their importance are summarized.

The Fluctuation Theorem

The question of how reversible microscopic equations of motion can lead to irreversible macroscopic behaviour has been one of the central issues in statistical mechanics for more than a century. The basic issues were known to Gibbs. Boltzmann conducted a very public debate with Loschmidt and others without a satisfactory resolution. In recent decades there has been no real change in the situation. In1993 we discovered a relation, subsequently known as the Fluctuation Theorem (FT), which gives an analytical expression for the probability of observing Second Law violating dynamicaluctuations in thermostatted dissipa- tive non-equilibrium systems. The relation was derived heuristically and applied to the special case of dissipative non-equilibrium systems subject to constant energy `thermostatting'. These restrictions meant that the full importance of the Theorem was not immediately apparent. Within a few years, derivations of the Theorem were improved but it has only been inthe last few of years that the generality ofthe Theorem has been appreciated. We now know that the Second Law of Thermo- dynamics can be derived assuming ergodicity at equilibrium, and causality. We take the assumption of causality to be axiomatic. It is causality which ultimately is responsible for breaking time reversal symmetry and which leads to the possibility of irreversible macroscopic behaviour. The Fluctuation Theorem does much more than merely prove that in large systems observed for long periods of time, the Second Law is overwhelmingly likely to be valid. The Fluctuation Theorem quanti®es the probability of observing Second Law violations in small systems observed for a short time. Unlike the Boltzmann equation, the FT is completely consistent with Loschmidt's observa- tion that for time reversible dynamics, every dynamical phase space trajectory and its conjugate time reversedanti-trajectory', are both solutions of the underlying equations of motion. Indeed the standard proofs of the FT explicitly consider conjugate pairs of phase space trajectories. Quantitative predictions made by the Fluctuation Theorem regarding the probability of Second Law violations have been con®rmed experimentally, both using molecular dynamics computer simula- tion and very recently in laboratory experiments.

Inhomogeneous M-theory cosmologies

We study a class of inhomogeneous and anisotropic G2 string cosmological models. In the case of separable G2 models we show that the governing equations reduce to a system of ordinary differential equations. We focus on a class of separable G2 M-theory cosmological models, and study their qualitative behavior (a class of models with time-reversed dynamics is also possible). We find that generically these inhomogeneous M-theory cosmologies evolve from a spatially inhomogeneous and negatively curved model with a nontrivial form field toward spatially flat and spatially homogeneous dilaton-moduli-vacuum solutions with trivial form fields. The late time behavior is the same as that of spatially homogeneous models previously studied. However, the inhomogeneities are not dynamically insignificant at early times in these models.