Ballistic diffusion induced by non-Gaussian noise

In this letter,we have analyzed the diffusive behavior of a Brownian particle subject to both internal Gaussian thermal and external non-Gaussian noise sources.We discuss two time correlation functions C(t) of the non-Gaussian stochastic process,and find that they depend on the parameter q,indicating the departure of the non-Gaussian noise from Gaussian behavior:for q ≤ 1,C(t) is fitted very well by the first-order exponentially decaying curve and approaches zero in the longtime limit,whereas for q 1,C(t) can be approximated by a second-order exponentially decaying function and converges to a non-zero constant.Due to the properties of C(t),the particle exhibits a normal diffusion for q ≤ 1,while for q 1 the non-Gaussian noise induces a ballistic diffusion,i.e.,the long-time mean square displacement of the free particle reads [x(t)-x(t)]2∝t2.     

Collective diffusion in a lattice gas automaton

We report on non-mean-field and ring-kinetic-theory calculations of both the momentum autocorrelation function and the collective diffusion coefficient in a diffusive lattice gas automaton. For both quantities the ring approximation is calculated exactly. A saddle point method yields a leadingt ^–2 and a subleadingt ^–5/2 long-time tail in the momentum autocorrelation function. The ring kinetic corrections to the mean field value of the diffusion coefficient are in good agreement with computer simulations.     

Collective diffusion in a two-dimensional liquid composed of Janus particles

The collective diffusion of anisotropic particles in liquids plays a crucial role in many processes, such as self-assembly. The patchy particle, which is usually nearly spherical in shape, is an important anisotropic particle with different properties from other anisotropic particles like the ellipsoid liquid crystal particles. In the present study, molecular dynamics simulations are performed to study the collective diffusion of a two-dimensional anisotropic liquid system composed of Janus particles. The static structures and diffusion behaviours of anisotropic and isotropic Lennard-Jones liquids are compared. The long-time diffusion behaviour of an anisotropic liquid of nearly spherical Janus particles is found to be similar to that of an isotropic liquid because the orientation of the particles disappears over long-term averaging. The anisotropic properties of the Janus particles are mainly reflected in the spatial correlation of particle orientations and mid-time diffusion behaviour. The difference between nearly spherical anisotropic particles and rod-like particles is also discussed in this paper.     

Statistical properties of intermittent diffusion in chaotic systems

Intermittent diffusion arises through tangent bifurcations from drifting periodic orbits in dynamical systems. We show the existence of infinite sequences of parameter values where intermittent diffusion sets in. These sequences are found to converge geometrically and their rate of convergence is determined. In continuous-time approximations we calculate the velocity autocorrelation function, its power spectrum, and the meansquare displacement. The spectrum exhibits excess noise (^–2) at low frequencies. The mean-square displacement grows liket ² below a crossover time.Intermittent diffusion occurs e.g. in driven Josephson junctions, where the excess noise can be detected easily. We show that quantities like the disorder parameter for the transition to intermittent chaos and the diffusion coefficient can be obtained directly from the voltage power spectrum.Work supported by Deutsche Forschungsgemeinschaft     

Mound morphology of the 2+1 -dimensional Wolf-Villain model caused by the step-edge diffusion effect

The mound morphology of the 2+1-dimensional Wolf-Villain model is studied by numerical simulation. The diffusion rule of this model has an intrinsic mechanism, i.e., the step-edge diffusion, to create a local uphill particle current, which leads to the formation of the mound. In the simulation, a noise reduction technique is employed to enhance the local uphill particle current. Our results for the dynamic exponent 1/z and the roughness exponent α obtained from the surface width show a dependence on the strength of the step-edge diffusion. On the other hand, λ(t), which describes the separation of the mounds, grows as a function of time in a power-law form in the regime where the coalescence of mounds occurs, λ(t)∼tⁿ, with n≈0.23-0.25 for a wide range of the deposition conditions under the step-edge diffusion effect. For m=1, a noise reduction factor of unity, the behavior of λ(t) in the saturated regime is also simulated. We find that the evolution behavior of λ(t) in the whole process can be described by the standard Family-Vicsek scaling.     

The localization transition of the two-dimensional Lorentz model

We investigate the dynamics of a single tracer particle performing Brownian motion in a two-dimensional course of randomly distributed hard obstacles. At a certain critical obstacle density, the motion of the tracer becomes anomalous over many decades in time, which is rationalized in terms of an underlying percolation transition of the void space. In the vicinity of this critical density the dynamics follows the anomalous one up to a crossover time scale where the motion becomes either diffusive or localized. We analyze the scaling behavior of the time-dependent diffusion coefficient D(t) including corrections to scaling. Away from the critical density, D(t) exhibits universal hydrodynamic long-time tails both in the diffusive as well as in the localized phase.     

The influence of surface forces on shear-induced tracer diffusion in mono and bidisperse suspensions

The shear-induced self-diffusivity of tracer particles of radius a _t = λa in a suspension of particles having a radius, a , is calculated by Stokesian dynamics for different values of the size ratio, λ , both in 2 and 3 dimensions in the binary-collision regime. The self-diffusion is found to decrease strongly when the size ratio becomes quite different from unity. On the other hand, for the same average distance of contact between two spheres, the presence of a soft force always increases greatly the diffusion compared to the effect of a hard shell which is used to model the roughness. This is particularly true for tracer particles smaller than the bath particles, where the shear-induced diffusion can be increased by many order of magnitudes in the presence of a soft force. For suspensions of monodisperse particles we show that, for low volume fraction, the diffusion coefficient is much smaller than the one predicted by the binary collision model, due to the existence of a layered structure. On the contrary at higher volume fraction, many-body collisions strongly enhance the diffusion and it appears that the value of the diffusion is quite sensitive to the presence of clusters of particles which are themselves determined by the range of interparticle forces.     

Single-file motion of polyatomic molecules in one-dimensional nanoporous materials

In a continuation of the study of the mobility of fluids adsorbed in nanoporous materials, molecular dynamics simulations are used to investigate the behaviour of polyatomic ethane molecules adsorbed in AlPO₄-5. The current work is based on the use of the united atom approach as a better model than the single-centre ethane used to date. Ethane molecules are modelled as rigid diatoms, and as a result the molecules have more degrees of freedom in the form of the rotational components that are absent in the single-centre ethane model. This represents a more sophisticated model for ethane and is used in the simulations to test earlier findings. Simulations with binary mixtures of methane and ethane also have been conducted with three mixture compositions. The transition from ordinary diffusion to single-file motion for a finite residence time is found to occur at a methyl group diameter of 4.75 Å. This is identical to the ethane diameter in the earlier study. Thus, only the minimum dimension determines the transition size. Also it is shown that the diatomic molecules undergo free rotation within the channel even when they are in the single-file mode of motion. In the case of binary mixtures, the methane molecules still undergo ordinary diffusion. Ethane molecules exhibit single-file motion at a methyl group diameter of 4.75 Å. The diffusion coefficient of methane decreases with increasing ethane size, while the trends in the single-file mobility of ethane as a function of methyl group diameter are nonlinear.     

Phonon-assisted spin diffusion in solids

The spin flip-flop transition rate is calculated for the case of spectral spin diffusion within a system of dipolarly coupled spins in a solid where the lattice vibrations are present. Long-wavelength acoustic phonons time-modulate the interspin distance r_ij and enhance the transition rate via the change of the 1/r³_ij term in the coupling dipolar Hamiltonian. The phonon-assisted spin diffusion rate is calculated by the golden rule in the Debye approximation of the phonon density of states. The coupling of the spins to the phonons introduces temperature dependence into the transition rate, in contrast to the spin diffusion in a rigid lattice, where the rate is temperature-independent. The direct (one-phonon absorption or emission) processes introduce a linear temperature dependence into the rate at temperatures not too close to T = 0. Two-phonon processes introduce a more complicated temperature dependence that again becomes simple analytical for temperatures higher than the Debye temperature, where the rate is proportional to T², and in the limit T → 0, where the rate varies as T⁷. Raman processes (one-phonon absorption and another phonon emission) dominate by far the phonon-assisted spin flip-flop transitions.     

Non-Markovian diffusion equations and processes: Analysis and simulations

In this paper we introduce and analyze a class of diffusion type equations related to certain non-Markovian stochastic processes. We start from the forward drift equation which is made non-local in time by the introduction of a suitable chosen memory kernel K(t). The resulting non-Markovian equation can be interpreted in a natural way as the evolution equation of the marginal density function of a random time process l(t). We then consider the subordinated process Y(t)=X(l(t)) where X(t) is a Markovian diffusion. The corresponding time evolution of the marginal density function of Y(t) is governed by a non-Markovian Fokker-Planck equation which involves the memory kernel K(t). We develop several applications and derive the exact solutions. We consider different stochastic models for the given equations providing path simulations.     

Molecular dynamics studies of slow dynamics in random media: Type A-B and reentrant transitions

Molecular dynamics simulations of mobile particles confined in disordered immobile particles are carried out. Slow dynamics in random media are characterized by two types of dynamics: Type B dynamics for large mobile particle density and Type A dynamics for small mobile particle density. The crossover from Type A to B dynamics is studied by the mean square displacement and the density correlation function. Our results are qualitatively consistent with the results of recent numerical and theoretical studies on relevant spatially heterogeneous systems. We also investigate the effect of random matrix generation on the dynamics of mobile particles in order to examine the reentrant transition predicted by the recent mode-coupling theory. Our simulations demonstrate that the diffusion of the mobile particles largely depends on the protocol of the random matrix generation and that the reentrant transition is observed for a particular protocol.     

Environment-dependent continuous time random walk

A generalized continuous time random walk model which is dependent on environmental damping is proposed in which the two key parameters of the usual random walk theory: the jumping distance and the waiting time, are replaced by two new ones: the pulse velocity and the flight time. The anomalous diffusion of a free particle which is characterized by the asymptotical mean square displacement <x²(t)>～t^α is realized numerically and analysed theoretically, where the value of the power index α is in a region of 0 < α < 2. Particularly, the damping leads to a sub-diffusion when the impact velocities are drawn from a Gaussian density function and the super-diffusive effect is related to statistical extremes, which are called rare-though-dominant events.     

Dynamics of a stochastically driven Brownian particle in one dimension

We present a study on the dynamics of a system consisting of a pair of hardcore particles diffusing with different rates. We solved the drift-diffusion equation for this model in the case when one particle, labeled F, drifts and diffuses slowly toward the second particle, labeled M. The displacements of particle M exhibits a crossover from diffusion to drift at a characteristic time which depends on the rate constants. We show that the positional fluctuation of M exhibits an intermediate crossover regime of subdiffusion separating initial and asymptotic diffusive behavior; this is in agreement with the complete set of Master Equations that describe the stochastic evolution of the model. The intermediate crossover regime can be considerably large depending on the hopping probabilities of the two particles. This is in contrast to the known crossover from diffusive to subdiffusive behavior of a tagged particle that is in the interior of a large single-file system on an unbound real line. We discuss our model with respect to the biological phenomena of membrane protrusions, where polymerizing actin filaments (F) push the cell membrane (M).     

Probability diffusion in non-Markhovian,non-Gaussian molecular ensembles: A theoretical analysis and computer simulation

A theoretical generalisation of the Fokker/Planck equation for atomic and molecular diffusion is compared with the results of a molecular dynamics simulation of a triatomic molecule ofC _2v symmetry. The molecular dynamics results are non-Markhovian and non-Gaussian in nature, markedly so in the case of the centre of mass linear velocityV. This may be ascertained by simulating the long-time limit of the three dimensional kinetic energy autocorrelation function <V ²(t)V ²(0)>/<V ²(0)V ²(0)>, which falls well below the theoretical Gaussian value of 3/5. By expressing the Mori continued fraction as a multidimensional Markhovian chain of differential equations and expressing this in turn as a non-Gaussian probability-diffusion equation of the Kramers/Moyal type it is possible to account for the simulation results in a qualitative fashion.     

二元Lennard-Jones液体的相分离过程及其扩散性质的分子动力学研究

采用分子动力学(MD)模拟方法,研究了二元体系中相分离过程、粒子的扩散系数以及相分离域尺寸大小随温度的变化规律.发现,相分离域随温度的生长过程可以分为两个阶段,分别是温度比较高的快速生长阶段和低温时的稳定生长阶段;相分离体系中系统的扩散激活能不是常数,而是一个随温度变化的函数,并且当温度高于60 K时,满足关系式E(T)=a+bT^c.讨论了组元尺寸的变化对相分离过程的影响.结果表明,随两组元中某一组元 关键词： 相分离 扩散 分子动力学模拟     

Locating the minimum: Approach to equilibrium in a disordered, symmetric zero range process

We consider the dynamics of the disordered, one-dimensional, symmetric zero range process in which a particle from an occupied site k hops to its nearest neighbor with a quenched rate w(k). These rates are chosen randomly from the probability distribution f(w) ∼ (w − c) ⁿ , where c is the lower cutoff. For n>0, this model is known to exhibit a phase transition in the steady state from a low density phase with a finite number of particles at each site to a high density aggregate phase in which the site with the lowest hopping rate supports an infinite number of particles. In the latter case, it is interesting to ask how the system locates the site with globally minimum rate. We use an argument based on the local equilibrium, supported by Monte Carlo simulations, to describe the approach to the steady state. We find that at large enough time, regions with a smooth density profile are described by a diffusion equation with site-dependent rates, while the isolated points where the mass distribution is singular act as the boundaries of these regions. Our argument implies that the relaxation time scales with the system size L as L ^z with z = 2 + 1/(n + 1) for n>1 and suggests a different behavior for n<1.     

Lyapunov exponents and anomalous diffusion of a Lorentz gas with infinite horizon using approximate zeta functions

We compute the Lyapunov exponent, the generalized Lyapunov exponents, and the diffusion constant for a Lorentz gas on a square lattice, thus having infinite horizon. Approximate zeta functions, written in terms of probabilities rather than periodic orbits, are used in order to avoid the convergence problems of cycle expansions. The emphasis is on the relation between the analytic structure of the zeta function, where a branch cut plays an important role, and the asymptotic dynamics of the system. The Lyapunov exponent for the corresponding map agrees with the conjectured limit _map = -2 log(R) + C + O(R) and we derive an approximate value for the constantC in good agreement with numerical simulations. We also find a diverging diffusion constantD(t)logt and a phase transition for the generalized Lyapunov exponents.     

Temperature effects on the diffusion of water and monovalent counterions in the hydrated montmorillonite

We investigate here the effect of temperature on the diffusion of water and cations in the Wyoming-type montmorillonite clay. The considered cations are monovalent compensating ions, such as Li⁺, Na⁺, K⁺, Rb⁺ and Cs⁺ in one-, two- and three-hydration states. For this purpose, molecular dynamics simulations have been performed to obtain the dynamic behaviour regarding the interlayer ions and water molecules under a temperature range between 260 and 400 K. The diffusion coefficient of water and cations in different hydrated clays increases with temperature. The influence of temperature on the diffusion of water is much greater than that of cations in one-, two- or three-hydrated clay. The degree of hydration plays an important role on the diffusion behaviour of water and counterions. We found that the effect of temperature is negligible in weakly hydrated clay, whereas it became significant in highly hydrated one. Besides, the size and mass of cations’ hydrate also affect the diffusion behaviour of water and cations in the interlayer space of hydrated clay.