The interplay of diffusion and heterogeneity in nucleation of the networked Ising model

Nucleation underlies the dynamics of most first-order phase transitions in natural and man-made systems. However, most of the systems of interest are out of equilibrium. Little is known on the effect of nonequilibrium factors on the dynamics of nucleation. Here, we use the forward flux sampling method to investigate the effect of nonequilibrium diffusion on nucleation in small-world Ising networks, wherein spins can be exchanged between nearest-neighboring nodes. We introduce a parameter α to quantify the difference of nucleation rate with and without diffusion. We find that α shows a nonmonotonic dependence on the rewiring probability p of small-world networks. In particular, for different diffusion probability D, a crossover happens at p ≃ 0.17, below which the nucleation rate decreases as D increases, suggesting that the diffusion is against nucleation; while above which the nucleation rate increases with D, indicating that the diffusion is in favor of nucleation. By identifying the distinct features of nucleating clusters along the pathways for different randomness of networks, we reveal the underlying mechanism of such a nontrivial dependence.     

Mobility of large clusters on a semiconductor surface:Kinetic Monte Carlo simulation results

The mobility of clusters on a semiconductor surface for various values of cluster size is studied as a function of temperature by kinetic Monte Carlo method. The cluster resides on the surface of a square grid. Kinetic processes such as the diffusion of single particles on the surface, their attachment and detachment to/from clusters, diffusion of particles along cluster edges are considered. The clusters considered in this study consist of 150–6000 atoms per cluster on average.A statistical probability of motion to each direction is assigned to each particle where a particle with four nearest neighbors is assumed to be immobile. The mobility of a cluster is found from the root mean square displacement of the center of mass of the cluster as a function of time. It is found that the diffusion coefficient of clusters goes as D = A(T)Nαwhere N is the average number of particles in the cluster, A(T) is a temperature-dependent constant and α is a parameter with a value of about-0.64 α -0.75. The value of α is found to be independent of cluster sizes and temperature values(170–220 K)considered in this study. As the diffusion along the perimeter of the cluster becomes prohibitive, the exponent approaches a value of-0.5. The diffusion coefficient is found to change by one order of magnitude as a function of cluster size.     

Effects of random subject rotation on optimised diffusion gradient sampling schemes in diffusion tensor MRI

The choice of the number (N) and orientation of diffusion sampling gradients required to measure accurately the water diffusion tensor remains contentious. Monte Carlo studies have suggested that between 20 and 30 uniformly distributed sampling orientations are required to provide robust estimates of water diffusions parameters. These simulations have not, however, taken into account what effect random subject motion, specifically rotation, might have on optimised gradient schemes, a problem which is especially relevant to clinical diffusion tensor MRI (DT-MRI). Here this question is investigated using Monte Carlo simulations of icosahedral sampling schemes and in vivo data. These polyhedra-based schemes, which have the advantage that large N can be created from optimised subsets of smaller N, appear to be ideal for the study of restless subjects since if scanning needs to be prematurely terminated it should be possible to identify a subset of images that have been acquired with a near optimised sampling scheme. The simulations and in vivo data show that as N increases, the rotational variance of fractional anisotropy (FA) estimates becomes progressively less dependent on the magnitude of subject rotation (), while higher FA values are progressively underestimated as increases. These data indicate that for large subject rotations the B-matrix should be recalculated to provide accurate diffusion anisotropy information.     

基于AKEBONO哨声波参数的内辐射带高能电子扩散模拟

为能准确地模拟内辐射带中哨声波对高能电子扩散损失的影响,基于内辐射带AKEBONO哨声波参数统计模型,及随纬度分布的背景冷等离子体密度模型,对引起电子扩散损失的大气分子,空间等离子体嘶声、闪电激发的哨声、人工激发的甚低频三类哨声波,利用准线性扩散理论,计算1.4≤ L≤2.0区域的不同能量电子,受到库仑碰撞和波粒回旋共振相互作用的弹跳周期平均赤道投掷角扩散系数,分析不同作用机制、不同类哨声波、不同能量、不同磁壳参数等对辐射带高能电子扩散损失的影响.结果表明：在赤道面损失锥角附近,高能电子主要受到库仑碰撞作用而扩散;在赤道投掷角接近90°附近区域,等离子体嘶声和闪电激发的哨声是引起扩散的主要因素;内辐射带电子主要受到甚低频电磁波波粒回旋共振扩散影响;扩散系数对高能电子能量及其所处磁壳参数比较敏感,通常,高能电子的能量或所处磁壳参数越大,扩散系数越大.     

多孔材料分形扩散模型的Fourier-Bessel级数算法及其应用

将Fick扩散定律的Fourier三角级数算法推广成多孔材料分形扩散模型的Fourier-Bessel级数算法,并把它应用于化学工程中吸附问题涉及的浓度分布与相对吸附量的计算中,取得一些规律性认识.由于分形扩散模型是在Fick扩散定律的基础上增加了表征微观结构的参数d_f和θ,研究多孔材料中的浓度分布与相对吸附量时,与Fick扩散定律的研究结果相比,定性上基本一致,在定量上有差别,d_f和θ对扩散传质过程的影响各有侧重,用它们可更好地描述多孔材料中的扩散过程.     

间歇湍流的分数阶动力学

间歇湍流意味着湍流涡旋并不充满空间,其维数介于2和3之间.湍流扩散为超扩散,且概率密度分布具有长尾特征.本文将流体力学的Navier-Stokes(NS)方程中的黏性项用分数阶的拉普拉斯算子表达.分析表明,分数阶拉普拉斯的阶数α和间歇湍流的维数D相联系.对于均匀各向同性的Kolmogorov湍流α=2,即用整数阶NS方程描述.而对于间歇性湍流,一定用分数阶的NS方程来描述.对于Kolmogorov湍流,扩散方差正比于t3,即Richardson扩散.而对于间歇性湍流,扩散方差要比Richardson扩散更强.     

Modelling interdiffusion in epitaxial multilayer structures using X-ray simulation techniques

The analysis of X-ray diffraction data forms an important non-destructive technique for the study of interdiffusion in multilayer structures. A frequently used approach is that of Fleming et al. in which the characteristic X-ray diffraction satellites from a superlattice structure are shown to be related to the corresponding Fourier components of the real space composition modulation. This relationship is derived assuming the strain to be small although the limitations on this parameter are unclear. To clarify this limitation the Fleming technique has been tested for a range of x values, and hence strain, using as examples a series of model multilayer CdTe:Cd_1-xMn_xTe structures. The approach has been to use a simulation technique based on the kinematical theory of X-ray diffraction to model the X-ray rocking curves from a series of structures in which the Mn diffusion profiles had been calculated using a particular value of the diffusion coefficient D. The values of the diffusion coefficient, derived from the diffraction data using the Fleming method, agree with the input D at low x values but differ for high x, high strain, structures and a criterion is suggested for the range of validity of the method.     

Diffusion of Na in sodium borate glasses

Diffusion of ²²Na in ion-conducting xNa₂O·(1−x)B₂O₃ glasses (x=0.2 and 0.3) was investigated under standard conditions and under high pressure employing the radiotracer sectioning method. A slight decrease of the diffusion coefficients with increasing time of diffusion annealing is observed and attributed to a structural relaxation of the glass network. The temperature dependence of diffusion was measured below and also in a small temperature range above the glass transition temperature (T_G). Below T_G the diffusion coefficients obey Arrhenius relations. Diffusion in the glass with x=0.3 is fast and associated with an activation enthalpy of 71 kJ mol⁻¹. The diffusion coefficients of the glass with x=0.2 are significantly smaller with an activation enthalpy of 112 kJ mol⁻¹. The activation volume ΔV of Na-diffusion in 0.3Na₂O·0.7B₂O₃ was determined from high pressure diffusion studies at 623 K. A value of 0.52 molar volume of the glass matrix was obtained. According to our knowledge this is the first measurement of an activation volume of diffusion in ion-conducting glasses. The present results will be discussed and compared with dc conductivity data for borate glasses and diffusion results for other oxide glasses reported in the literature.     

Diffusion of W on A W(211) plane

The diffusion of W on a (211) plane of a W field emitter has been re-examined by means of the fluctuation autocorrelation method. Diffusion along channels yielded E = 16.8 ± 0.5 kcal, D₀ = (3 ± 1) × 10⁻⁵ cm² s⁻¹. For diffusion across channels E =6.6 kcal, D₀ = 4 × 10⁻⁹cm² s⁻¹ at T < 752 K, and E = 24 kcal, D₀ = 5 × 10⁻⁴ cm² s⁻¹ at T > 752 K. The results for diffusion along channels yield E and D₀ values intermediate between recent results by Wang and Ehrlich [Surf. Sci. 206 (1988) 451] using field ion microscopy (E = 19 kcal, D₀ = 7.7 × 10⁻³ cm² s⁻¹) and Tringides and Gomer [J. Chem. Phys. 84 (1986) 4049], using the same method as the present work but a larger slit (E = 13.3 kcal, D₀ = 7 × 10⁻⁷ cm² s⁻¹). The results for cross channel diffus good agreement with those of Tringides and Gomer below 752 K, where these authors stopped. The new high temperature results suggest that the channel wall exchange mechanism postulated by Tringides and Gomer for cross channel diffusion at low T gives way to diffusion by climbing over the channel walls with higher E but also higher D₀ above 752 K. Possible reasons for the discrepancies between these three sets of results and the absence of cross channel diffusion in the work of Wang and Ehrlich are briefly discussed.     

Diffusive dynamics and periodic orbits of dynamical systems

We show how to organize the set of periodic orbits of dynamical systems exhibiting deterministic diffusion into a cycle expansion giving the diffusion coefficient D. This expansion is used to derive analytically D for a class of such dynamical systems.     

Incidence of apparent restricted diffusion in three different models of cerebral infarction

High speed magnetic resonance imaging (MRI) and short diffusion times are used to investigate the appearance of restricted diffusion in three different models of cerebral infarction. The models are: the middle cerebral artery occlusion (MCAO) model in the rat, the carotid occlusion model in the gerbil, and the Rose Bengal microvascular occlusion model in the rat. All three were investigated for 16 b-values equally spaced between 10 and 1510 s/mm² using two distinct experiments. In the ct (constant time) experiment, the diffusion time was held constant at 11.7 ms while the b-value was varied with the gradient strength. In the cg (constant gradient) experiment, the gradient strength was held constant and the b-value increased by varying the diffusion time from 4.4 to 11.7 ms. A monoexponential decay of the signal intensity with b-value in the ct experiment accompanied by nonmonoexponential (NME) decay in the cg experiment is indicative of restricted diffusion. As this phenomenon is detectable only at short diffusion times, it cannot be due to restriction by impermeable membranes, and we have thus termed this apparent restriction. For the MCAO model and the carotid occlusion model, apparent restriction was found both inside the infarct territory and in some regions outside it. No definite evidence for restriction was found for the Rose Bengal model, which was, however, only studied from 24 h post-insult.     

Oxygen tracer diffusion in La1 − xSrxCoO3

Tracer diffusion of ¹⁸O in dense, polycrystalline La_1−xSr_xCoO₃ for x = 0.1 has been measured in the temperature range 400 to 600 °C and at 500 °C for x = 0.2 at an oxygen partial pressure of 1 × 10⁵ Pa. Depth profiles were obtained by secondary ion mass spectrometry. The diffusion coefficient for La_0.9Sr_0.1CoO₃ is given by D = (17–247) exp[(−232 ± 8 kJ/mole)/RT] cm²/s. This value is several orders of magnitude lower than D extrapolated from the results for x = 0.2 measured in the 700–900 °C temperature range. One possible explanation for the discrepancy is that the two measurements reflect different diffusion paths. As expected, La_0.8Sr_0.2CoO₃ exhibits a higher diffusivity at 500 °C than does La_0.9Sr_0.1CoO₃.     

周期受击陀螺系统随时间演化波函数的多重分形

研究了周期受击陀螺系统波函数的多重分形. 发现: 1)在打击次数较小时, 周期受击陀螺系统波包的扩散速度、扩散方向与打击强度相关, 打击强度越大扩散越混乱、扩散速度也越大; 2)波函数在相空间的精细结构的分布范围随着打击强度的增大而扩大, 最后充满整个相空间; 3)局部分维a的分布范围对应波函数在相空间的分布, 规则态时a 的分布范围最宽, 过渡态的a的分布范围较窄, 而混沌态的a的分布范围则最狭窄且稳定.     

Diffusion of silicon in Fe-based amorphous and crystalline alloys

The segregation rate of silicon was measured in three different Fe-based amorphous and crystallized alloys with different silicon contents: 3.5, 5 and 9 at%. Analysis of the segregation kinetics yielded the diffusion activation energies E, as well as the frequency factors D₀. A linear dependence was found between In D₀ and E. In general, the D₀ and E values were lower for the amorphous specimens than for the crystalline ones, were independent of silicon content and are explained in terms of an oversaturated concentration of structural defects. In the crystalline specimens, diffusion behaviour was influenced by silicon content near the solubility limit of silicon in iron.     

随机双指数记忆耗散系统的非马尔可夫扩散

针对具有双指数耗散记忆核函数的两自由度耦合系统, 本文利用Laplace变换导出了热宽带噪声激励下该系统响应二阶矩的解析表达式. 并观察到位移二阶矩不同于单自由度情形下的反常扩散:<x²(t)> ∝ t^α (0<α<2, α≠1), 而是随时间及噪声等参数变化呈现普遍的振荡扩散现象.分析可得, 阻尼耦合因子B使粒子远离简谐势场的束缚, <x²(t)>随B的增大扩散加剧而摩擦系数增大却使其趋于平稳状态.进一步, 若两热噪声互关联时, 较小的互关联时间对二阶矩的影响较大, 反之作用较小. 伴随互关联强度递增, 位移二阶矩的扩散加剧, 位移间的相关性加强, 与物理直观相符. 关键词： 热噪声 非马尔可夫扩散 广义朗之万方程 关联性     

二项-负二项组合光场态的光子统计性质及其在量子扩散通道中的生成

在组合二项-负二项分布的基础上, 提出了二项-负二项组合光场态, 这种态能在Fock态历经量子扩散通道的过程中实现. 导出了此光场的二阶相干度公式, g⁽²⁾(t) =2-((m²+m)/(m+κt²)), 发现随着时间的推移光场从非经典Fock态变为经典态, 光子数m 经扩散通道后变成了 m+κt, κ是扩散常数, 相应的光子统计从亚泊松分布历经泊松分布再变成混沌光; 初始Fock态的光子数越多, 则扩散所需的时间越长.     

The effects of chain segment motion on ionic diffusion in solid polymer electrolytes

The “vehicular effects” of chain segment motion on ionic diffusion in solid polymer electrolytes have been investigated via numerical simulation on a two-dimensional square lattice where the dynamical variation of chain configuration is presented by translational or rotational bond movement. It is found that (a) both types of bond motion promote continuous diffusion when the fraction (p) of available bonds is below the static percolation threshold of p=0.5 in two dimensions; (b) translational motion of bonds parallel to the direction of diffusion produces larger diffusion coefficients (D) than that by random renewal of the dynamic bond percolation model (DBPM), while the perpendicular motion or rotational motion gives smaller values of D; (c) Smooth lines instead of “stair-case like” curves generated by DBPM are obtained in the mean-squared displacement versus time plot, when bonds are shifting along the diffusion route. The dependence of diffusion coefficients on the variation of motion patterns of bonds is expected to be related to the temperature change under which these patterns are excited accordingly, such that VTF behavior of certain polymer electrolytes may be deduced.     

Ion diffusion in the high-temperature phases Li2SO4, LiNaSO4, LiAgSO4 and Li4Zn(SO4)3

Diffusion in the four high-temperature sulphate phases Li₂SO₄, LiNaSO₄, LiAgSO₄ and Li₄Zn(SO₄)₃ was studied extensively some 20–30 years ago. We have now carried out a re-evaluation where we include information obtained from a number of studies of other properties. The data are adjusted slightly due to the use of another type of regression analysis. It is characteristic of the four phases that they are both plastic crystals and solid electrolytes (superionic conductors). The cause of the high conductivity is that the mobility of the cations is strongly enhanced by the rotational motion of the translationally static sulphate ions. This is observed not only for the abundant cations, but also for other cations present (mono- as well as polyvalent) and for monovalent anions. Furthermore, both bulk diffusion and transfer along high diffusivity paths are affected. In addition, one can distinguish between different contributions to the bulk diffusion. The ionic radius is a very important parameter, since it determines the solid solubility and the distribution of the ions between the sites that are available in the lattice. All this affects the relative importance of several competing diffusion mechanisms. This gives a qualitative explanation of an anomalous correlation which has been observed in FCC Li₂SO₄ for monovalent ions (cations as well as anions), namely that both the diffusion coefficients D, and the activation energies Q, decrease when the radius is increased. This holds for hard-core cations (Li, Na, K, Rb), polarizable cations (Ag, Tl) and anions (F, Cl, Br). On the other hand, the situation is normal for divalent cations for which an increase in D corresponds to a decrease in Q. This is the case for hard-core ions (Mg, Ca) as well as for polarizable ones (Zn, Cd, Pb). Migration of the large ions Cs⁺ and SO²⁻₄ appears to be specially sensitive to how the experiment is prepared. Diffusion in BCC LiNaSO₄ and LiAgSO₄ has been studied for the two main cations as well as for some dopant ions. A general conclusion is that studies of diffusion of several ions in the same structure can give information that cannot be obtained by other types of experiments.     

Dynamics of a polymer chain in an array of obstacles

On the basis of the model “polymer chain in an array of obstacles” the influence of the topology effects on the dynamics of concentrated polymer systems is investigated theoretically. The 1/z-expansion (where z is the coordinational number of the lattice of obstacles) is proposed for this problem. By means of this expansion the diffusion coefficient of a linear unclosed polymer chain is calculated. The equilibrium properties of linear closed chain (i.e. ring) unentangled with either of the edges of the lattice are investigated in detail. In particular, it is shown that the diffusion coefficient D of the center of mass of closed chain consisting of N links is proportional to N^−5/2.     

Spin diffusion and nuclear spin-lattice relaxation in irradiated solids: a multiple-pulse NQR study

We present a detailed theoretical and experimental NQR multiple-pulse spin-locking study of spin-lattice relaxation and spin diffusion processes in the presence of paramagnetic impurities in solids. The relaxation function of the nuclear spin system at the beginning of the relaxation process is given by exp , where T_1ρ is spin-lattice relaxation time in rotating frame and =d/6, d is the sample dimensionality. Then the relaxation proceeds asymptotically to an exponential function of time, which was attributed to the spin-diffusion regime. Using the experimental data obtained from the analysis of those two relaxation regimes in γ-irradiated powdered NaClO₃, spin diffusion coefficient has been determined and the radius of the diffusion barrier has been estimated.