A revised many-body potential energy function for the description of the H3O+(H2O)n clusters

A revised potential energy function that has been fitted to the latest set of Kebarle and coworkers [1982, J. Am. chem. Soc, 104, 1462] entropy and enthalpy measurements at T = 300 K is presented. The model assumes a rigid hydronium unit and accounts for all orders of many-body interactions explicitly. The difference with the older function that had been based on earlier measurements by Kebarle and co-workers [1972, J. Am. chem. Soc, 94, 7627; 1967, J. Am. chem. Soc, 89, 6393] is that more compact clusters are generated. We have studied the structural properties of water clusters in the size range 5–80 at T = 250 K within the framework of the (μPT) Grand Canonical ensemble. Clusters with sizes less than about 10 water molecules consist of a four-coordinated first shell, where the fourth water molecule is hydrogen bonded to the oxygen atom of the hydronium ion. The hydration number goes through a minimum value ～1.6, for a cluster size around 50, and it starts increasing again with further cluster growth, to ～2.5 for a cluster size of 250 water molecules, which is the largest cluster examined. On the other hand the water molecule coordination number shows a monotonic increase with cluster size. In small clusters, less than 10, water molecules prefer to be arranged in a chain-like fashion; at sizes around 50, tri-coordinated clathrate-like structures dominate whereas with further size increase the coordination number eventually levels off to the experimental bulk value, at 4.6.     

Helium trapping at dislocations,precipitates and grain boundaries

Helium bubble formation was observed in austenitic stainless steels by transmission electron microscopy following implantation of 30 to 1000 appm helium at room temperature and annealing at 700 to 800°C. Helium bubble distributions at dislocations and at various grain boundaries and precipitates were studied. It was found that interfacial dislocations play a dominant role in bubble nucleation at grain and interphase boundaries but not at Tic-matrix interfaces. Particularly high trapping of helium was observed at Tic precipitate-matrix interfaces which is attributed to an inhomogeneous ripening mechanism.     

Natural radionuclide concentrations in soils around Baoji coal-fired power plant,China

Radionuclides are released together with fly ash from the coal-fired power plant and thus add to the natural radiation. Fifty soil samples were collected around the Baoji coal-fired power plant from 25 locations and the natural radionuclide concentrations were determined by a gamma ray spectrometric system. The results show that the activity concentrations in soil samples range from 12.54 to 40.18 Bq kg^?1, 38.02 to 72.55 Bq kg^?1 and 498.02 to 1126.98 Bq kg^?1 for ²²⁶Ra, ²³²Th and ⁴⁰K with the mean values of 27.35, 52.66 and 764.72 Bq kg^?1, respectively. In order to evaluate the radiological hazard of the natural radioactivity, the radium equivalent activity (Ra_eq), the absorbed dose rate (D) and the annual effective dose rate have been calculated and compared with the internationally approved values. The radium equivalent activity in all the soil samples is lower than the safe limit set in the Organization for Economic Cooperation and Development report (370 Bq kg^?1). The average value of the calculated dose rates is higher than the global average value 55 nGy h^?1, and the calculated annual effective dose rate is significantly lower than the average annual external effective dose rate (460 μSv y^?1) of the normal background radiation.     

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.     

On a new method for the study of the spatial behavior in a homogeneous elastic arch-like region

We consider a two-dimensional homogeneous elastic state in the arch-like region a?≤?r?≤?b, 0?≤?θ?≤?α, where (r,θ) denotes plane polar coordinates. We assume that three of the edges are traction-free, while the fourth edge is subjected to a (in plane) self-equilibrated load. The Airy stress function ‘?’ satisfies a fourth-order differential equation in the plane polar coordinates with appropriate boundary conditions. We develop a method which allows us to treat in a unitary way the two problems corresponding to the self-equilibrated loads distributed on the straight and curved edges of the region. In fact, we introduce an appropriate change for the variable r and for the Airy stress functions to reduce the corresponding boundary value problem to a simpler one which allows us to indicate an appropriate measure of the solution valuable for both the types of boundary value problems. In terms of such measures we are able to establish some spatial estimates describing the spatial behavior of the Airy stress function. In particular, our spatial decay estimates prove a clear relationship with the Saint-Venant's principle on such regions.     

φ205超高压釜体螺纹部分热接触有限元分析

用有限元混合法对射孔弹模拟装置中φ２０５超高压釜体螺纹部分的热弹性接触应力进行了综合分析，所用的数学模型把确定接触力的大量迭代运算凝缩到少数螺牙接触点上进行，避免了多次形成和求解原方程，大大提高了运算速度；引入伪弹簧解决了总刚奇异性问题。     

Analysis of a bi-piezoelectric ceramic layer with an interfacial crack subjected to anti-plane shear and in-plane electric loading

The behaviour of a bi-piezoelectric ceramic layer with a centre interfacial crack subjected to anti-plane shear and in-plane electric loading has been studied. The dislocation density functions and the Fourier integral transform method have been employed to eliminate the problem of singular integral equations. The normalized energy release rate, stress and electrical displacement intensity factors, G/G₀,K_III/K_III0 and K_D/K_D0, respectively, were determined for different geometric and property parameters by use of two different crack surface electric boundary conditions, i.e. impermeable and permeable. It has been shown that the effects of the thickness and material constants of the piezoelectric layer on all the three parameters, i.e. G/G₀,K_III/K_III0 and K_D/K_D0 were significant.     

钝体分离流动的实验研究

本文报告了楔形钝体分离流区域的湍流实验,提供了分离区内的时均速度、压力,湍流度和雷诺应力的分布,并对分离区的湍流特征进行了分析。实验表明,分离区内时均速度具有很大的横向梯度。湍流度和雷诺应力的分布曲线很相纵,它们在回流区变化较为平缓,而在混合区,当它们达到极大值之后,便以指数形式向(?)衰减。压力在回流区内变化也不大,但在混合区却具有明显的横向梯度。     

Sliced Coordinate Analysis for Effective Dimension Reduction and Nonlinear Extensions

Sliced inverse regression (SIR) is an important method for reducing the dimensionality of input variables. Its goal is to estimate the effective dimension reduction directions. In classification settings, SIR is closely related to Fisher discriminant analysis. Motivated by reproducing kernel theory, we propose a notion of nonlinear effective dimension reduction and develop a nonlinear extension of SIR called kernel SIR (KSIR). Both SIR and KSIR are based on principal component analysis. Alternatively, based on principal coordinate analysis, we propose the dual versions of SIR and KSIR, which we refer to as sliced coordinate analysis (SCA) and kernel sliced coordinate analysis (KSCA), respectively. In the classification setting, we also call them discriminant coordinate analysis and kernel discriminant coordinate analysis. The computational complexities of SIR and KSIR rely on the dimensionality of the input vector and the number of input vectors, respectively, while those of SCA and KSCA both rely on the number of slices in the output. Thus, SCA and KSCA are very efficient dimension reduction methods.     

Targeting Inflammation by Anthocyanins as the Novel Therapeutic Potential for Chronic Diseases: An Update

Low-grade chronic inflammation (LGCI) and oxidative stress act as cooperative and synergistic partners in the pathogenesis of a wide variety of diseases. Polyphenols, including anthocyanins, are involved in regulating the inflammatory state and activating the endogenous antioxidant defenses. Anthocyanins’ effects on inflammatory markers are promising and may have the potential to exert an anti-inflammatory effect in vitro and in vivo. Therefore, translating these research findings into clinical practice would effectively contribute to the prevention and treatment of chronic disease. The present narrative review summarizes the results of clinical studies from the last 5 years in the context of the anti-inflammatory and anti-oxidative role of anthocyanins in both health and disease. There is evidence to indicate that anthocyanins supplementation in the regulation of pro-inflammatory markers among the healthy and chronic disease population. Although the inconsistencies between the result of randomized control trials (RCTs) and meta-analyses were also observed. Regarding anthocyanins’ effects on inflammatory markers, there is a need for long-term clinical trials allowing for the quantifiable progression of inflammation. The present review can help clinicians and other health care professionals understand the importance of anthocyanins use in patients with chronic diseases.