基于IERT的非线性全光谱复杂水体定量分析算法研究

水是一种有限的资源,对农业、工业乃至人类的生存都是必不可少的,良好的水环境是可持续发展的重要保障。对水质信息的科学监测,是实现水资源优化配置与高效利用的基础。联合国环境署（UNEP）与世界卫生组织（WHO）指出,应当加强发展中国家的水质监测网络,包括数据质量的保证和分析能力的提高。光谱法作为一种新兴的水质分析方法,相比传统的化学水质监测方法,具有“响应速度快、多参数同步、绿色无污染”的特点。传统单波长、多波长的线性模型依赖于水体对特定波长的吸收特征,不适用于多组分混合溶液且普适性较差。因此,提出了一种基于IERT的非线性全光谱定量分析算法,建立适用于多组分混合溶液浓度预测模型,达到利用全光谱信息来预测浓度信息的目的。利用实验室配置的COD,BOD₅和TOC多组分混合溶液与NO₃-N、浊度、色度多组分混合溶液作为实验样本,使用光谱仪采集样本的光谱曲线,通过全光谱数据进行浓度预测实验,结果显示,对于COD,BOD₅和TOC多组分混合溶液,本算法对于三种组分的决定系数（R2）分别为0.999 3,0.991 4和0.999 3,均方根误差（RMSE）分别为0.024 4,0.057 7和0.000 4;对于NO₃-N、浊度、色度多组分混合溶液,决定系数（R2）分别为0.983 4,0.868 4和0.981 0,均方根误差（RMSE）分别为0.100 5,0.326 4和0.120 2。通过对比本算法与偏最小二乘（PLS）、支持向量机回归（SVR）、决策树（DT）、极端随机树（ERT）对于同一组数据的实验结果,表明：在两组多组分混合溶液的实验中,本算法对于其中各组分的决定系数（R2）均为最优,相比于其他对比算法均方根误差（RMSE）均有大幅减少。本算法可利用光谱信息对多组分混合溶液进行定量分析,在计算时间相当的情况下,可有效的提高浓度预测精度,减少定量分析的均方根误差,可为光谱法水质监测提供一种新的有效途径。     

稳恒磁场对Fe-Fe50 wt.%Si扩散偶中间相生长的影响

本文考察了Fe-Fe50 wt.%Si扩散偶在1200℃ 无磁场以及稳恒磁场下扩散层生长规律. 利用真空浇注强制冷却技术制备Fe-Fe50 wt.%Si扩散偶, 将制备的扩散偶进行1200℃不同磁感应强度下的热处理. 对获得热处理后试样进行SEM与EDS线扫描分析, 结果表明, 无论无磁场还是稳恒磁场下Fe-Fe50 wt.%Si扩散偶均生成两个扩散层, 即FeSi相层和Fe-Si固溶体层, 并且发现0.8 T下的两个扩散层宽度均小于0 T磁场下试样. 按照抛物线规律, 计算了扩散偶中间扩散层的互扩散系数, 发现0.8 T磁场下FeSi相层和Fe-Si固溶体层的互扩散系数较无磁场下 分别降低了26.7%与34.1%. 通过对磁吉布斯自由能的计算, 发现0.8 T磁场对扩散激活能Q的影响不足以影响扩散过程. 但扩散过程中原子振动频率ν会受到磁场的影响, 进而影响扩散常数D₀, 磁场对原子振动频率的影响可以用拉莫尔旋进理论进行解释. 关键词： Fe-Fe50wt.%Si扩散偶 稳恒磁场 FeSi相 Fe-Si固溶体     

Molecular dynamic studies of the solubility of sodium chloride: fast calculations using seed crystalline cluster probe

Theoretical predictions of solubility, typically accomplished by comparing the chemical potential of pure solid and solution, currently suffer from a lack of accuracy. We suggest an alternative method for predicting solubility based on molecular dynamics simulations of the behaviour of a small seed crystalline cluster probe in solutions of varying concentrations. The size dynamics of a properly chosen seed cluster that dissolves in unsaturated solutions and grows in size in supersaturated solutions is indicative of the saturation point. This approach is illustrated by its application to NaCl in water.     

Propagation of sound waves through a spatially homogeneous but smoothly time-dependent medium

The propagation of sound through a spatially homogeneous but non-stationary medium is investigated within the framework of fluid dynamics. For a non-vortical fluid, especially, a generalized wave equation is derived for the (scalar) potential of the fluid velocity distribution in dependence of the equilibrium mass density of the fluid and the sound wave velocity. A solution of this equation for a finite   transition period τ$\tau$ is determined in terms of the hypergeometric function for a phenomenologically realistic, sigmoidal change of the mass density and sound wave velocity. Using this solution, it is shown that the energy flux of the sound wave is not conserved but increases always   for the propagation through a non-stationary medium, independent of whether the equilibrium mass density is increased or decreased. It is found, moreover, that this amplification of the transmitted wave arises from an energy exchange with the medium and that its flux is equal to the (total) flux of the incident and the reflected wave. An interpretation of the reflected wave as a propagation of sound backward in time is given in close analogy to Feynman and Stueckelberg for the propagation of anti-particles. The reflection and transmission coefficients of sound propagating through a non-stationary medium is analyzed in more detail for hypersonic waves with transition periods τ$\tau$ between 15 and 200 ps as well as the transformation of infrasound waves in non-stationary oceans.     

Radiation of de-excited electrons at large times in a strong electromagnetic plane wave

The late time asymptotics of the physical solutions to the Lorentz–Dirac equation in the electromagnetic external fields of simple configurations–the constant homogeneous field, the linearly polarized plane wave (in particular, the constant uniform crossed field), and the circularly polarized plane wave–are found. The solutions to the Landau–Lifshitz equation for the external electromagnetic fields admitting a two-parametric symmetry group, which include as a particular case the above mentioned field configurations, are obtained. Some general properties of the total radiation power of a charged particle are established. In particular, for a circularly polarized wave and constant uniform crossed fields, the total radiation power in the asymptotic regime is independent of the charge and the external field strength, when expressed in terms of the proper-time, and equals a half the rest energy of a charged particle divided by its proper-time. The spectral densities of the radiation power formed on the late time asymptotics are derived for a charged particle moving in the external electromagnetic fields of the simple configurations pointed above. This provides a simple method to verify experimentally that the charged particle has reached the asymptotic regime.     

Effect of Non‐Ideal Mixed Solvents on Dimensions of Poly(N‐Vinylpyrrolidone) and Poly(Methyl Methacrylate) Coils

An addition of a small amount of non‐solvent tetrahydrofuran (THF) to good solvent water gave rise to a strong solvent power for poly(N‐vinylpyrrolidone) (PVP). It was found that PVP coils in mixtures of water and THF first swelled as the fraction of THF was increased, and then the coils contracted after a critical composition of the solvent mixture based on the measurement of dilute solution viscosities. It was reached that the power of the mixed solvents was not the simple average of the power of individual components. The influence of the non‐ideal mixing of water and THF on the power of these mixtures for PVP and the dimensions of PVP coils was taken into account. Especially the formation of pseudo‐clathrate hydrate structure with the composition φ _THF ≈ 0.44 was found to be an important factor to change the solvation and dimensions of PVP coils. Some other solvent mixtures for PVP and poly(methyl methacrylate) (PMMA) were also found to be non‐ideal mixtures. The viscosities of these solvent mixtures could show positive or negative deviation from the values obtained from the addition rule. It was shown again that the influence of the non‐ideality of these solvent mixtures on the dimensions of polymer coils was great. The action of mixed solvents changed the dimension of polymer coils, not only because of excluded volume effects but also because of the different molecular interactions present in these mixed solvents.     

Dynamic Light Scattering Studies on Crystallization of Isotactic Polystyrene from Dilute Solutions at High Supercoolings

Crystallization of isotactic polystyrene (it‐PS) from dilute solution at high supercooling has been investigated by dynamic light scattering (DLS). We successfully obtained simultaneously, in situ in solutions, the time developments of both random coils of it‐PS molecules and the growing crystals. The size of coils remains constant during growth, while the crystals pass through two stages, that is, an induction period at the early stage with very slow growth rates and a subsequent linear growth stage. It is confirmed that the temperature dependence of the linear growth rates, determined by DLS, agree well with that determined by electron microscopy. The temperature dependences of the growth rate and the inverse of induction time are dependent on the viscosity of solvent, which indicates that all dynamics are dominated by the segmental motion of polymer chains in solution at high supercoolings (low temperatures). Two possibilities are proposed for the induction period.     

Space-angle distribution of the reflected charged particles adjusted for spin calculations

The efficiency of the proposed method of solution for the spin-considered highly anisotropic multiple scattering problem is based, following optics, upon the admission that the complete solution of the vectorial transport equation boundary problem is the superposition of the anisotropic and smooth parts, calculated separately. We use a vectorial small angle modification of the spherical harmonics method to evaluate the anisotropic part and the vectorial discrete ordinates method to obtain a smooth one. Some calculation examples for reflected radiation are given.     

Phase diagram of aqueous solution at high pressure and low temperature

Abstract

This paper presents a constant mass high pressure isothermal calorimeter and describes the range of applications that this type of equipment can deal with. As an example, the thermophysical properties of an aqueous solution of MgSO₄ at low temperature and at high pressure have been investigated. The main results showed that the phase change heat of the solution decreased with increasing pressure and the phase change temperature of the eutectic concentration was depressed under high pressure. Those changes could be related to the MgSO₄ solubility and to water latent heat changes.     

Connectedness of efficient solution sets for set-valued maps in normed spaces

In vector optimization, the topological properties of the set of efficient solutions are of interest. Several authors have studied this topic for point-valued functions. In this paper, we study the connectedness of the efficient solution sets in convex vector optimization for set-valued maps in normed spaces.The author would like to thank Professor W. T. Fu for helpful discussions concerning Theorem 3.1 and other valuable comments. Moreover, the author is grateful to Professor H. P. Benson and three referees for valuable remarks and suggestions concerning a previous draft of this paper.