Atomic diffusion in liquid gallium and gallium-nickel alloys probed by quasielastic neutron scattering and molecular dynamic simulations.

The atomic mobility in liquid pure gallium and a gallium-nickel alloy with 2 at% of nickel is studied experimentally by incoherent quasielastic neutron scattering. The integral diffusion coefficients for all-atom diffusion are derived from the experimental data at different temperatures. DFT-basedab-initiomolecular dynamics (MD) is used to find numerically the diffusion coefficient of liquid gallium at different temperatures, and numerical theory results well agree with the experimental findings at temperatures below 500 K. Machine learning force fields derived fromab-initiomolecular dynamics (AIMD) overestimate within a small 6% error the diffusion coefficient of pure gallium within the genuine AIMD. However, they better agree with experiment for pure gallium and enable the numerical finding of the diffusion coefficient of nickel in the considered melted alloy along with the diffusion coefficient of gallium and integral diffusion coefficient, that agrees with the corresponding experimental values within the error bars. The temperature dependence of the gallium diffusion coefficientDGa(T)follows the Arrhenius law experimentally for all studied temperatures and below 500 K also in the numerical simulations. However,DGa(T)can be well described alternatively by an Einstein-Stokes dependence with the metallic liquid viscosity following the Arrhenius law, especially for the MD simulation results at all studied temperatures. Moreover, a novel variant of the excess entropy scaling theory rationalized our findings for gallium diffusion. Obtained values of the Arrhenius activation energies are profoundly different in the competing theoretical descriptions, which is explained by different temperature-dependent prefactors in the corresponding theories. The diffusion coefficient of gallium is significantly reduced (at the same temperature) in a melted alloy with natural nickel, even at a tiny 2 at% concentration of nickel, as compared with its pure gallium value. This highly surprising behavior contradicts the existing excess entropy scaling theories and opens a venue for further research.

Origin of hyperdiffusion in generalized Brownian motion.

We study a minimal non-Markovian model of superdiffusion which originates from long-range velocity correlations within the generalized Langevin equation approach. The model allows for a three-dimensional Markovian embedding. The emergence of a transient hyperdiffusion, (Δx2(t))∝t(2+λ), with λ∼1-3 is detected in tilted washboard potentials before it ends up in a ballistic asymptotic regime. We relate this phenomenon to a transient heating of particles T(kin)(t)∝t(λ) from the thermal bath temperature T to some maximal kinetic temperature Tmax. This hyperdiffusive transient regime ceases when the particles arrive at the maximal kinetic temperature.

Fractional Fokker-Planck subdiffusion in alternating force fields.

The fractional Fokker-Planck equation for subdiffusion in time-dependent force fields is derived from the underlying continuous time random walk. Its limitations are discussed and it is then applied to the study of subdiffusion under the influence of a time-periodic rectangular force. As a main result, we show that such a force does not affect the universal scaling relation between the anomalous current and diffusion when applied to the biased dynamics: in the long-time limit, subdiffusion current and anomalous diffusion are immune to the driving. This is in sharp contrast with the unbiased case when the subdiffusion coefficient can be strongly enhanced, i.e., a zero-frequency response to a periodic driving is present.

Rectification in synthetic conical nanopores: a one-dimensional Poisson-Nernst-Planck model.

Ion transport in biological and synthetic nanochannels is characterized by phenomena such as ion current fluctuations and rectification. Recently, it has been demonstrated that nanofabricated synthetic pores can mimic transport properties of biological ion channels [P. Yu. Apel, Nucl. Instrum Methods Phys. Res. B 184, 337 (2001); Z. Siwy, Europhys. Lett. 60, 349 (2002)]. Here, the ion current rectification is studied within a reduced one-dimensional (1D) Poisson-Nernst-Planck (PNP) model of synthetic nanopores. A conical channel of a few nm to a few hundred nm in diameter, and of a few mum long is considered in the limit where the channel length considerably exceeds the Debye screening length. The rigid channel wall is assumed to be weakly charged. A one-dimensional reduction of the three-dimensional problem in terms of corresponding entropic effects is put forward. The ion transport is described by the nonequilibrium steady-state solution of the 1D Poisson-Nernst-Planck system within a singular perturbation treatment. An analytic formula for the approximate rectification current in the lowest order perturbation theory is derived. A detailed comparison between numerical results and the singular perturbation theory is presented. The crucial importance of the asymmetry in the potential jumps at the pore ends on the rectification effect is demonstrated. This so constructed 1D theory is shown to describe well the experimental data in the regime of small-to-moderate electric currents.

Use and abuse of a fractional Fokker-Planck dynamics for time-dependent driving.

We investigate a subdiffusive, fractional Fokker-Planck dynamics occurring in time-varying potential landscapes and thereby disclose the failure of the fractional Fokker-Planck equation (FFPE) in its commonly used form when generalized in an ad hoc manner to time-dependent forces. A modified FFPE (MFFPE) is rigorously derived, being valid for a family of dichotomously alternating force fields. This MFFPE is numerically validated for a rectangular time-dependent force with zero average bias. For this case, subdiffusion is shown to become enhanced as compared to the force free case. We question, however, the existence of any physically valid FFPE for arbitrary varying time-dependent fields that differ from this dichotomous varying family.

Anomalous escape governed by thermal 1/f noise.

We present an analytic study for subdiffusive escape of overdamped particles out of a cusp-shaped parabolic potential well which are driven by thermal, fractional Gaussian noise with a 1/omega 1-alpha power spectrum. This long-standing challenge becomes mathematically tractable by use of a generalized Langevin dynamics via its corresponding non-Markovian, time-convolutionless master equation: We find that the escape is governed asymptotically by a power-law whose exponent depends exponentially on the ratio of barrier height and temperature. This result is in distinct contrast to a description with a corresponding subdiffusive fractional Fokker-Planck approach, thus providing experimentalists an amenable testbed to differentiate between the two escape scenarios.

Fractional Fokker-Planck dynamics: Numerical algorithm and simulations.

Anomalous transport in a tilted periodic potential is investigated numerically within the framework of the fractional Fokker-Planck dynamics via the underlying continuous-time random walk. An efficient numerical algorithm is developed which is applicable for an arbitrary potential. This algorithm is then applied to investigate the fractional current and the corresponding nonlinear mobility in different washboard potentials. Normal and fractional diffusion are compared through their time evolution of the probability density in state space. Moreover, we discuss the stationary probability density of the fractional current values.

Current and universal scaling in anomalous transport.

Anomalous transport in tilted periodic potentials is investigated within the framework of the fractional Fokker-Planck dynamics and the underlying continuous time random walk. The analytical solution for the stationary, anomalous current is obtained in closed form. We derive a universal scaling law for anomalous diffusion occurring in tilted periodic potentials. This scaling relation is corroborated with precise numerical studies covering wide parameter regimes and different shapes for the periodic potential, being either symmetric or ratchetlike.

Capacitance fluctuations causing channel noise reduction in stochastic Hodgkin-Huxley systems.

Voltage-dependent ion channels determine the electric properties of axonal cell membranes. They not only allow the passage of ions through the cell membrane, but also contribute to an additional charging of the cell membrane resulting in the so-called capacitance loading. The switching of the channel gates between an open and a closed configuration is intrinsically related to the movement of gating charge within the cell membrane. At the beginning of an action potential, the transient gating current is opposite to the direction of the current of sodium ions through the membrane. Therefore, the excitability is expected to become reduced due to the influence of a gating current. Our stochastic Hodgkin-Huxley-like modeling takes into account both the channel noise-i.e. the fluctuations of the number of open ion channels-and the capacitance fluctuations that result from the dynamics of the gating charge. We investigate the spiking dynamics of membrane patches of a variable size and analyze the statistics of the spontaneous spiking. As a main result, we find that the gating currents yield a drastic reduction of the spontaneous spiking rate for sufficiently large ion channel clusters. Consequently, this demonstrates a prominent mechanism for channel noise reduction.

Effect of channel block on the spiking activity of excitable membranes in a stochastic Hodgkin-Huxley model.

The influence of intrinsic channel noise on the spontaneous spiking activity of poisoned excitable membrane patches is studied by use of a stochastic generalization of the Hodgkin-Huxley model. Internal noise stemming from the stochastic dynamics of individual ion channels is known to affect the collective properties of the whole ion channel cluster. For example, there exists an optimal size of the membrane patch for which the internal noise alone causes a regular spontaneous generation of action potentials. In addition to varying the size of ion channel clusters, living organisms may adapt the densities of ion channels in order to optimally regulate the spontaneous spiking activity. The influence of a channel block on the excitability of a membrane patch of a certain size is twofold: first, a variation of ion channel densities primarily yields a change of the conductance level; second, a down-regulation of working ion channels always increases the channel noise. While the former effect dominates in the case of sodium channel block resulting in a reduced spiking activity, the latter enhances the generation of spontaneous action potentials in the case of a tailored potassium channel blocking. Moreover, by blocking some portion of either potassium or sodium ion channels, it is possible to either increase or decrease the regularity of the spike train.

Information transfer with rate-modulated Poisson processes: a simple model for nonstationary stochastic resonance.

Stochastic resonance in a simple model of information transfer is studied for sensory neurons and ensembles of ion channels. An exact expression for the information gain is obtained for the Poisson process with the signal-modulated spiking rate. This result allows one to generalize the conventional stochastic resonance (SR) problem (with periodic input signal) to the arbitrary signals of finite duration (nonstationary SR). Moreover, in the case of a periodic signal, the rate of information gain is compared with the conventional signal-to-noise ratio. The paper establishes the general nonequivalence between both measures notwithstanding their apparent similarity in the limit of weak signals.

Stochastic resonance in ion channels characterized by information theory.

We identify a unifying measure for stochastic resonance (SR) in voltage dependent ion channels which comprises periodic (conventional), aperiodic, and nonstationary SR. Within a simplest setting, the gating dynamics is governed by two-state conductance fluctuations, which switch at random time points between two values. The corresponding continuous time point process is analyzed by virtue of information theory. In pursuing this goal we evaluate for our dynamics the tau information, the mutual information, and the rate of information gain. As a main result we find an analytical formula for the rate of information gain that solely involves the probability of the two channel states and their noise averaged rates. For small voltage signals it simplifies to a handy expression. Our findings are applied to study SR in a potassium channel. We find that SR occurs only when the closed state is predominantly dwelled upon. Upon increasing the probability for the open channel state the application of an extra dose of noise monotonically deteriorates the rate of information gain, i.e., no SR behavior occurs.

Driven tunneling dynamics: Bloch-Redfield theory versus path-integral approach

In the regime of weak bath coupling and low temperature we demonstrate numerically for the spin-boson dynamics the equivalence between two widely used but seemingly different roads of approximation, namely, the path-integral approach and the Bloch-Redfield theory. The excellent agreement between these two methods is corroborated by an efficient analytical high-frequency approach: it well approximates the decay of quantum coherence via a series of damped coherent oscillations. Moreover, a suitably tuned control field can selectively enhance or suppress quantum coherence.

Quantum stochastic resonance in symmetric systems.

We investigate the low-temperature quantum stochastic resonance (QSR) phenomenon in a two-level system (TLS) which is coupled to an Ohmic heat bath. In contrast to common belief we find that QSR occurs also for symmetric (i.e., unbiased) TLS's if the viscous friction parameter alpha exceeds a critical value: We demonstrate that with respect to the spectral power amplification measure QSR always occurs for alpha>1; in contrast, the output signal-to-noise ratio exhibits an amplification only for alpha>3/2.