纳米粒子在亚浓高分子溶液中的扩散: 多粒子碰撞动力学

The diffusion of nanoparticles immersed in semidilute polymer solutions is investigated by a hybrid mesoscopic multiparticle collision dynamics method. Effects of polymer concentration and hydrodynamic interactions among polymer monomers are focused. Extensive simulations show that the dependence of diffusion coefficient D on the polymer concentration c agrees with Phillies equation D-exp (-αc^δ) with a scaling exponent δ≈0.97 which coincides with the experimental one in literature. For increasing nanoparticle size, the scaling prefactor α increases monotonically while the scaling exponent always keeps fixed. Moreover, we also study the diffusion of nanoparticle without hydrodynamic interactions and find that mobility of the nanoparticle slows down, and the scaling exponent is obviously different from the one in experiments, implying that hydrodynamic interactions play a crucial role in the diffusion of a nanoparticle in semidilute polymer solutions.     

Turing pattern selection in a reactionben diffusion epidemic modelast

We present Turing pattern selection in a reaction—diffusion epidemic model under zero-flux boundary conditions. The value of this study is twofold. First, it establishes the amplitude equations for the excited modes, which determines the stability of amplitudes towards uniform and inhomogeneous perturbations. Second, it illustrates all five categories of Turing patterns close to the onset of Turing bifurcation via numerical simulations which indicates that the model dynamics exhibits complex pattern replication: on increasing the control parameter v, the sequence “H₀ hexagons → H₀-hexagon-stripe mixtures → stripes → H_π-hexagon-stripe mixtures → H_π hexagons” is observed. This may enrich the pattern dynamics in a diffusive epidemic model.     

Size-dependent surface tension of cylindrical nano-bubble in liquid Ar

In view of the continued disputes on the fundamental question whether the surface tension of vapour bubble in liquid argon increases, or decreases, or remains unchanged with the increase of curvature radius, the cylindrical vapour bubble of argon is studied by molecular dynamics simulation in this paper instead of spherical vapour bubble so as to reduce the statistical error. So far the surface tension of the cylindrical vapour bubble has not been studied by molecular dynamics simulation in the literature. Our results show that the surface tension decreases with radius increasing. By fitting Tolman equation with our data, the Tolman length δ =-0.6225 sigma is given under cut-off radius 2.5σ, where σ =0.3405 nm is the diameter of argon atom. The Tolman length of Ar being negative is affirmed and the Tolman length of Ar being approximately zero given in the literature is negated, and it is pointed that this error is attributed to the application of the inapplicable empirical equation of state and the neglect of the difference between surface of tension and equimolar surface.     

Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennardben Jones fluids by non-equilibrium molecular dynamic simulation

We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard-Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ^* = ρσ³ = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T^* = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N^-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of α < 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations from the literature.     

Phonon relaxation and heat conduction in one-dimensional Fermiben Pastaben Ulam β lattices by molecular dynamics simulations

The phonon relaxation and heat conduction in one-dimensional Fermi-Pasta-Ulam (FPU) β lattices are studied by using molecular dynamics simulations. The phonon relaxation rate, which dominates the length dependence of the FPU β lattice, is first calculated from the energy autocorrelation function for different modes at various temperatures through equilibrium molecular dynamics simulations. We find that the relaxation rate as a function of wave number k is proportional to k^1.688, which leads to a N^0.41 divergence of the thermal conductivity in the framework of Green-Kubo relation. This is also in good agreement with the data obtained by non-equilibrium molecular dynamics simulations which estimate the length dependence exponent of the thermal conductivity as 0.415. Our results confirm the N^2/5 divergence in one-dimensional FPU β lattices. The effects of the heat flux on the thermal conductivity are also studied by imposing different temperature differences on the two ends of the lattices. We find that the thermal conductivity is insensitive to the heat flux under our simulation conditions. It implies that the linear response theory is applicable towards the heat conduction in one-dimensional FPU β lattices.     

Focusing a beam beyond the diffraction limit using a hyperlens-based device

A super-focusing device composed of a focusing objective and a hyperlens is proposed to focus an incident plane wave into the deep subwavelength dimension. In the device, the objective converts the incident plane wave into a convergent one. The half cylindrical hyperlens can support high wave vector k modes propagating towards its core. So the convergent wave can be focused into an ultrasmall spot beyond the diffraction limit. The layout is proposed for the super-focusing device and its characteristics are investigated theoretically. Numerical simulations verify that the focused beams are confined in a spot with a diameter of 16.3 nm in the focal plane of the focusing objective with a numerical aperture of 0.6, which corresponds to a super-resolution spot of λ₀/23 (λ₀ is the wavelength in vacuum). The simulations confirm the effectiveness of the proposed device.     

Emission spectrum from an Al/Mg tracer in the blow-off region of a radiatively ablated capsule

A study of X-ray emissions from Al/Mg tracers buried at two different depths in a plastic shell is presented. The X-rays originating from the K-shell transitions of the Al/Mg ions begin to irradiate after the ablative heating wave has passed through the trace layer and are recorded with a streaked crystal spectrometer. Only emissions from the capsule with the trace layer buried at a smaller depth are observed. Hydrodynamic simulations and a collisional—radiative model including detailed atomic physics are used to investigate the measured spectrum. It is found that the effects of the radiative heating play important roles in the formation of the K-shell emission. The time correlation between the simulations and the measurements is obtained by comparing the measured time profile of the He α emission with the calculated one. The line ratio of Ly α to He α is also calculated and is found to be in fairly good agreement with the experimental data. Finally, the relation between the time profile of the He α emission and the ablation velocity is also discussed.     

Bursty events and incremental diffusion in a local diffusion and multi—scale convection system

A one-dimensional cellular automaton is defined without the critical gradient rule (Δh>Δh_c) which is essential to the existence of avalanches in self-organized criticality (SOC) models. Instead, only the local diffusion rule is used, however, the characteristics of SOC, such as the bursty behaviour, power-law decay in fluctuation spectra, self-similarity over a broad range of scales and long-time correlations, are still observed in these numerical experiments. This numerical model is established to suggest that the bursty events and the incremental diffusion observed universally in fusion experiments do not necessarily imply the submarginal dynamics.     

Computational analysis of the roles of biochemical reactions in anomalous diffusion dynamics

Most biochemical processes in cells are usually modeled by reaction–diffusion(RD) equations. In these RD models,the diffusive process is assumed to be Gaussian. However, a growing number of studies have noted that intracellular diffusion is anomalous at some or all times, which may result from a crowded environment and chemical kinetics. This work aims to computationally study the effects of chemical reactions on the diffusive dynamics of RD systems by using both stochastic and deterministic algorithms. Numerical method to estimate the mean-square displacement(MSD) from a deterministic algorithm is also investigated. Our computational results show that anomalous diffusion can be solely due to chemical reactions. The chemical reactions alone can cause anomalous sub-diffusion in the RD system at some or all times.The time-dependent anomalous diffusion exponent is found to depend on many parameters, including chemical reaction rates, reaction orders, and chemical concentrations.     

Nonlinear dynamics in wurtzite InN diodes under terahertz radiation

We carry out a theoretical study of nonlinear dynamics in terahertz-driven n⁺nn⁺ wurtzite InN diodes by using time-dependent drift diffusion equations. A cooperative nonlinear oscillatory mode appears due to the negative differential mobility effect, which is the unique feature of wurtzite InN aroused by its strong nonparabolicity of the Γ₁ valley. The appearance of different nonlinear oscillatory modes, including periodic and chaotic states, is attributed to the competition between the self-sustained oscillation and the external driving oscillation. The transitions between the periodic and chaotic states are carefully investigated using chaos-detecting methods, such as the bifurcation diagram, the Fourier spectrum and the first return map. The resulting bifurcation diagram displays an interesting and complex transition picture with the driving amplitude as the control parameter.     

Geometry and Elasticity of Strips and Flowers

We solve several problems that involve imposing metrics on surfaces. The problem of a strip with a linear metric gradient is formulated in terms of a Lagrangian similar to those used for spin systems. We are able to show that the low energy state of long strips is a twisted helical state like a telephone cord. We then extend the techniques used in this solution to two–dimensional sheets with more general metrics. We find evolution equations and show that when they are not singular, a surface is determined by knowledge of its metric, and the shape of the surface along one line. Finally, we provide numerical evidence by minimizing a suitable energy functional that once these evolution equations become singular, either the surface is not differentiable, or else the metric deviates from the target metric.     

单链核糖体失活蛋白的Raman和红外光谱

我们测定了两种单链核糖体失活蛋白(肥皂草素和天花粉蛋白)的FTIR和FTRaman光谱。利用FTIR光谱酰胺Ⅲ区域对蛋白质的二级结构进行定量分析,计算了各种二级结构的含量。从肥皂草素和天花粉蛋白的二级结构分析可见,二者在结构上具有某种相似性,为二者功能上的相似性提供了依据。     

Polarity of the Medium and Quenching of Fluorescence of Caratenoids and Phthalimides

The relation for the dependence of the rate of radiationless energy conversion of the S ₁ state k _q on the polarity of the medium, obtained previously by the author, has been used to interpret the known literature data on the lifetime of the S ₁ state of solutions of some caratenoids and phthalimides. It has been shown that in alcohols and water (normal and deuterated ones) the fluorescence quenching of 4-amino-, 4-methylamino-, and 4-dimethylamino-N-methylphthalimides (4AMP, 4MAMP, and 4DMAMP) as well as of peridinine in alcohols is due to H-bond formation. It has been established that a twofold increase in the number of amine atoms of hydrogen on passing from 4MAMP to 4AMP, as well as deuteration of solvents in the case of 4DMAMP, is followed by a decrease in k _q by a factor of 1.6 and 1.75, respectively. The mechanism of quenching in complexes formed with solvent molecules by means of the H-bond is discussed. It has been concluded that the quenching of fluorescence of phthalimides in such complexes is mainly due to the intersystem crossing initiated by the oscillations of the protons or deuterons of the H-bonds.     

Equation of state and thermal expansivity of LiF and NaF

The high-pressure and high-temperature behaviors of LiF and NaF have been studied up to 37 GPa and 1000 K. No phase transformations have been observed for LiF up to the maximum pressure reached. The B1 to B2 transition of NaF at room temperature was observed at ～28 GPa, this transition pressure decreases with temperature. Unit-cell volumes of LiF and NaF B1 phase measured at various pressures and temperatures were fitted using a P–V–T Birch–Murnaghan equation of state. For LiF, the determined parameters are: α₀ = 1.05 (3)×10^?4 K^?1, dK/dT = ?0.025 (2) GPa/K, V ₀ = 65.7 (1) Å³, K ₀ = 73 (2) GPa, and K′ = 3.9 (2). For NaF, α₀ = 1.34 (4)×10^?4 K^?1, dK/dT = ?0.020 (1) GPa/K, V ₀ = 100.2 (2) Å³, K ₀ = 46 (1) GPa, and K′ = 4.5 (1).     

受控核聚变两大途径的对比与结合

目前人们探索受控核聚变主要是从两个方向着手：磁约束受控核聚变和惯性约束受控核聚变，但目前还无法判定到底哪一种途径更为可取，文章首先对这两种途径进行对比，指出各自的特点和困难，在此基础上提出了一种结构相对简单，成本相对较低的三轴六极磁镜系统设想，希望能将磁约束和惯性约束和惯性约束结合起来，以实现受控核聚变反应。     

酸碱染料离子的缔合及等色化

本文阐述了等色染料离子对形成的实验方法,等色染料离子对的缔全机理及其形式,用吸收光谱的能级图,从电子理论角度论述了等色染料离子对的缔合效应等色化,溶剂效应等以化机理。列表示出等色染料离子对的高灵敏度,从而证明了等色染料离子对的萃取光度,浮选光度及萃取荧光光度法是高灵敏度和超灵敏度的新体系,为金属痕量和超痕量分析开辟了更为宽广的前景。     

黑克、布劳、及伯曼-温采尔代数的诱导及分导系数和量子经典李代数的耦合与重新耦合系数

本文总结了计算黑克、布劳、及伯曼 温采尔代数在各种工数链下诱导及分导系数的线性方程方法(LEM)。特别强调了关于A,B,C,D型李代数及其量子情形与其中心代数之间的舒尔 魏尔 布劳双关性关系。这一关系使我们能够利用相应中心代数的诱导及分导系数计算出经典李代数及其量子情形的耦合与重新耦合系数。讨论了从该方法得到B,C,D型李代数不可约表示克罗内克积分解的应用。基于LEM还得到了处理对应于置换群CG系列问题的黑克代数张量积的方法。     

Geometry and scaling laws of excursion and iso-sets of enstrophy and dissipation in isotropic turbulence

Motivated by interest in the geometry of high intensity events of turbulent flows, we examine the spatial correlation functions of sets where turbulent events are particularly intense. These sets are defined using indicator functions on excursion and iso-value sets. Their geometric scaling properties are analysed by examining possible power-law decay of their radial correlation function. We apply the analysis to enstrophy, dissipation and velocity gradient invariants Q and R and their joint spatial distributions, using data from a direct numerical simulation of isotropic turbulence at Re_λ ≈ 430. While no fractal scaling is found in the inertial range using box-counting in the finite Reynolds number flow considered here, power-law scaling in the inertial range is found in the radial correlation functions. Thus, a geometric characterisation in terms of these sets’ correlation dimension is possible. Strong dependence on the enstrophy and dissipation threshold is found, consistent with multifractal behaviour. Nevertheless, the lack of scaling of the box-counting analysis precludes direct quantitative comparisons with earlier work based on multifractal formalism. Surprising trends, such as a lower correlation dimension for strong dissipation events compared to strong enstrophy events, are observed and interpreted in terms of spatial coherence of vortices in the flow.     

Infrared Spectra and Configuration of Anion Radical and Dianion of Benzil and Benzil-18o

Abstract

Infrared spectra of the products of one- and two -step reduction of both benzil and benzil-¹⁸0 have been investigated in dimethylsulfoxide-d₆ and tetrahydrofurane solutions. Anion-radicals have been obtained by electrochemical reduction of benzil and benzil-¹⁸0; dinegative ions have been prepared by reduction of the same ketones with potassium mirror in vacuo. The band assignment has been performed using the group vibrational concept and isotopic shift data. The previous assignment of the C[dbnd]O stretching band of benzil anion-radical-has been discussed and corrected. Two bands in the infrared spectra of benzil dianion have been found to be sensitive upon ¹⁸0 isotope labelling. This result certifies the presence of cis-configuration of benzil dianion in the investigated solutions. A decrease of ca. 290 cm-¹ has been found for vC[dbnd]O after the transformation of the neutral benzil into an anion-radical. Conversion of benzil anion-radical into dianion has been accompanied by an additional vC[dbnd]O downward shift of 105 cm^?1     

Kinetics and mechanism of the reaction of alkoxymethylidene malonate and malononitrile with hydrazines and anilines

The kinetics and mechanism of the nucleophilic vinylic substitution of dialkyl (alkoxymethylidene)malonates (alkyl: methyl, ethyl) and (ethoxymethylidene)malononitrile with substituted hydrazines and anilines R¹–NH₂ (R¹: (CH₃)₂N, CH₃NH, NH₂, C₆H₅NH, CH₃CONH, 4‐CH₃C₆H₄SO₂NH, 3‐ and 4‐X‐C₆H₄; X: H, 4‐Br, 4‐CH₃, 4‐CH₃O, 3‐Cl) were studied at 25 °C in methanol. It was found that the reactions with all hydrazines (the only exception was the reaction of (ethoxymethylidene)malononitrile with N,N‐dimethylhydrazine) showed overall second‐order kinetics and k_obs were linearly dependent on the hydrazine concentration which is consistent with the rate‐limiting attack of the hydrazine on the double bond of the substrate. Corresponding Brønsted plots are linear (without deviating N‐methyl and N,N‐dimethylhydrazine), and their slopes (β_Nuc) gradually increase from 0.59 to 0.71 which reflects gradually increasing order of the C–N bond formed in the transition state. The deviation of both methylated hydrazines is probably caused by the different site of nucleophilicity/basicity in these compounds (tertiary/secondary vs. primary nitrogen). A somewhat different situation was observed with the anilines (and once with N,N‐dimethylhydrazine) where parabolic dependences of the kinetics gradually changing to linear dependences as the concentration of nucleophile/base increases. The second‐order term in the nucleophile indicates the presence of a steady‐state intermediate ‐ most probably T^±. Brønsted and Hammett plots gave β_Nuc = 1.08 and ρ = ?3.7 which is consistent with a late transition state whose structure resembles T^±. Copyright © 2013 John Wiley & Sons, Ltd.