一个新的指数削减椭圆形分布族

A new family of univariate exponential slash distribution is introduced, which is based on elliptical distributions and defined by means of a stochastic representation as the scale mixture of an elliptically distributed random variable with respect to the power of an exponential random variable. The same idea is extended to the multivariate case. General properties of the resulting families, including their moments and kurtosis coefficient, are studied. And inferences based on methods of moment and maximum likelihood are discussed. A real data is presented to show this family is flexible and fits much better than other related families.     

Elastomeric Properties of Polysiloxane Networks. Bimodal Elastomers that are Spatially Inhomogeneous and Others that are Very Broadly Multimodal

End‐linking poly(dimethylsiloxane) was used to prepare bimodal elastomers networks so as to have inhomogeneous nanostructures, and also to prepare others having very broadly multimodal chain‐length distributions. Macroscopic phase separation, probably high crosslink density clusters, was observed to occur in some of the bimodal networks. The mechanical properties in simple extension and in equilibrium swelling were measured. The bimodal elastomers that were not obviously inhomogeneous showed very good mechanical properties, but the macroscopically phase‐separated networks, and the broadly multimodal network were weak. Analysis of the Mooney‐Rivlin profiles suggests that the reinforcing mechanism could have a structural component in addition to that from the limited extensibilities of the short chains. The mechanical properties and the extents of swelling support the cluster conjecture, in accord with previous morphological studies on spatially‐inhomogeneous polysiloxane elastomers.     

Valence state parameters of all transition metal atoms in metalloproteins—development of ABEEMσπ fluctuating charge force field

To promote accuracy of the atom‐bond electronegativity equalization method (ABEEMσπ) fluctuating charge polarizable force fields, and extend it to include all transition metal atoms, a new parameter, the reference charge is set up in the expression of the total energy potential function. We select over 700 model molecules most of which model metalloprotein molecules that come from Protein Data Bank. We set reference charges for different apparent valence states of transition metals and calibrate the parameters of reference charges, valence state electronegativities, and valence state hardnesses for ABEEMσπ through linear regression and least square method. These parameters can be used to calculate charge distributions of metalloproteins containing transition metal atoms (Sc‐Zn, Y‐Cd, and Lu‐Hg). Compared the results of ABEEMσπ charge distributions with those obtained by ab initio method, the quite good linear correlations of the two kinds of charge distributions are shown. The reason why the STO‐3G basis set in Mulliken population analysis for the parameter calibration is specially explained in detail. Furthermore, ABEEMσπ method can also quickly and quite accurately calculate dipole moments of molecules. Molecular dynamics optimizations of five metalloproteins as the examples show that their structures obtained by ABEEMσπ fluctuating charge polarizable force field are very close to the structures optimized by the ab initio MP2/6–311G method. This means that the ABEEMσπ/MM can now be applied to molecular dynamics simulations of systems that contain metalloproteins with good accuracy. © 2014 Wiley Periodicals, Inc.     

Automatic analysis of microscopic photo-pictures of undeveloped and developed nuclear emulsions

Methods of automatic computer analyses of images have large impotence in numerous physical problems with different kinds of radiations, which use such solid-state detectors as nuclear photographic emulsions, plastics and others. We described a method of expanding boundaries of dark areas for such computer analyses of micro-pictures. We demonstrated effectiveness of this method by the example of the search of microcrystals size distributions in two undeveloped nuclear emulsions and similar distribution of background grains in the developed emulsion.     

Direct Derivation of Free Energies of Membrane Deformation and Other Solvent Density Variations From Enhanced Sampling Molecular Dynamics

We report a methodology to calculate the free energy of a shape transformation in a lipid membrane directly from a molecular dynamics simulation. The bilayer need not be homogeneous or symmetric and can be atomically detailed or coarse grained. The method is based on a collective variable that quantifies the similarity between the membrane and a set of predefined density distributions. Enhanced sampling of this “Multi-Map” variable re-shapes the bilayer and permits the derivation of the corresponding potential of mean force. Calculated energies thus reflect the dynamic interplay of atoms and molecules, rather than postulated effects. Evaluation of deformations of different shape, amplitude, and range demonstrates that the macroscopic bending modulus assumed by the Helfrich–Canham model is increasingly unsuitable below the 100-Å scale. In this range of major biological significance, direct free-energy calculations reveal a much greater plasticity. We also quantify the stiffening effect of cholesterol on bilayers of different composition and compare with experiments. Lastly, we illustrate how this approach facilitates analysis of other solvent reorganization processes, such as hydrophobic hydration. Published 2019. This article is a U.S. Government work and is in the public domain in the USA.     

双曲冷却塔塔筒水平地震响应分析

为明确冷却塔在水平地震下的内力环向分布特征及内在原因,同时探究不同地震波时程与规范反应谱所得内力差异的原因,以某大型双曲冷却塔为例,在动力特性分析的基础上,通过反应谱方法和时程方法的水平地震响应计算及对比分析,对上述两个问题进行了研究。研究表明:由于仅侧弯振型对水平地震有贡献,而塔筒的侧弯振型和实际响应均表现为整体侧倾并伴随微弱的截面“流动”变形,这也使塔筒各内力的环向分布分别呈现正弦、余弦分布特征;其整体侧倾可类比于悬臂杆结构,塔筒子午向轴力FY、子午向弯矩MY、剪力FXY和扭矩MXY的环向分布可借助悬臂杆侧倾时截面正应力和剪应力分布来解释;而截面“流动”变形则决定了环向轴力FX和环向弯矩MX的环向分布;整体侧移显著而截面变形极小也使FY和FXY的幅值在塔筒中下部明显大于FX;由于冷却塔第1阶侧弯振型在水平地震响应中往往起绝对主导作用,因此可先对所选地震波计算得到其反应谱,对比第1阶侧弯振型周期对应的水平地震影响系数α值,即可初步推断不同时程及规范反应谱方法所得结果的大小关系。     

脱水KFI沸石中钾离子分布的模拟退火研究

基于四个固定的参量设值：阳离子位能差E_M2-E_M1=25.50 kJ/mol、 E_M3-E_M1=-10.73 kJ/mol和最近邻阳离子对互作用能W₁₂=45.6 kJ/mol、 W₁₄=0.56 kJ/mol以及一个温度依赖的参量E_M4-E<     

THE RELATION OF SEQUENCE DISTRIBUTIONS OF S-SBR TO ITS MOLECULAR WEIGHT DISTRIBUTIONS

The relationship between sequence distributions and molecular weight distributions of S-SBR, obtained from styrene and butadiene anionic copolymerization at various conversions with THF/Li~+ as an initiator has been studied by ~(13)C-NMR,GPC. The results showed that the molecular weight distributions of the copolymer couldbe correlated sophisticatedly to the binary sequcne distributions or the monomer unit distributions of the copolymer in a corrected Poisson's distribution from.