Spectral estimates for saddle point matrices arising in weak constraint four‐dimensional variational data assimilation

We consider the large sparse symmetric linear systems of equations that arise in the solution of weak constraint four‐dimensional variational data assimilation, a method of high interest for numerical weather prediction. These systems can be written as saddle point systems with a 3 × 3 block structure but block eliminations can be performed to reduce them to saddle point systems with a 2 × 2 block structure, or further to symmetric positive definite systems. In this article, we analyse how sensitive the spectra of these matrices are to the number of observations of the underlying dynamical system. We also obtain bounds on the eigenvalues of the matrices. Numerical experiments are used to confirm the theoretical analysis and bounds.     

金属间化合物(Mg,Zn)_(12)Ce与(Mg,Zn)_(11)Ce的研究

对300℃时Mg-Zn-Ce系富镁侧化合物的成分特征、结构和相平衡关系进行了研究.结果表明,Mg-Zn-Ce富镁角存在一个Mg12Ce的二元置换固溶体(Mg,Zn)12Ce,还存在一个三元线性化合物(Mg,Zn)11Ce(τ相).(Mg,Zn)12Ce中Zn的范围为0~7.3%(原子分数),其晶体结构为体心四方晶格.三元线性化合物τ相含Zn为8.5%~43.5%(原子分数),其晶体结构为C底心正交晶格.(Mg,Zn)12Ce和τ相均与α(Mg)存在稳定的两相平衡,且在Mg-Zn-Ce系富镁角还存在三相平衡Mg+(Mg,Zn)12Ce+τ.     

Organic–Inorganic Hybrid Gold Halide Perovskites: Structural Diversity through Cation Size

Crystal structures of a series of organic–inorganic hybrid gold iodide perovskites, formulated as A₂[Au^II₂][Au^IIII₄] [A=methylammonium (MA) ( 1 ) and formamidinium (FA) ( 2 )], A′₂[I₃]_1−x[Au^II₂]_x[Au^IIII₄] [A′=imidazolium (IMD) ( 3 ), guanidinium (GUA) ( 4 ), dimethylammonium (DMA) ( 5 ), pyridinium (PY) ( 6 ), and piperizinium (PIP) ( 7 )], systematically changed depending on the cation size. In addition, triiodide (I₃⁻) ions were partly incorporated into the AuI₂⁻ sites of 3 – 7 , whereas they were not incorporated into those of 1 and 2 . Such a difference comes from the size of the organic cation. Optical absorption spectra showed characteristic intervalence charge-transfer bands from Au^I to Au^III species, and the optical band gap increased as the size of the cation became larger.     

Revealing and comparing different excited-state intramolecular proton transfer processes for 3-(4-dimethylamino-phenyl)-1-(4-fluoro-2-hydroxy-phenyl)-propenone and 3-(4-dimethylamino-phenyl)-1-(4-fluoro-2-hydroxy-phenyl)-3-hydroxy-propenon

Two novel 2′-hydroxychalcone derivatives (i.e., M1 and M2) are explored in this work. We mainly focus on investigating the effects of photoexcitation on hydrogen bonds and on the excited-state intramolecular proton transfer (ESIPT) process. On the basis of calculations of electrostatic potential surface and intramolecular interactions, we verify the formation of hydrogen bond O1 H2···O3 in both S₀ and S₁ states. Exploring the ultraviolet–visible spectra in the liquid phase, our simulated results reappear in the experimental phenomenon. Analyzing molecular geometry and infrared stretching vibrational spectra, we confirm O1 H2···O3 is strengthened for both M1 and M2 in the S₁ state. We further confirm that charge redistribution facilitates ESIPT tendency. Constructing potential energy curves, we find the ultrafast ESIPT behavior for M1, which is because of the deficiency of side hydroxyl moiety comparing with M2. This work makes a reasonable affiliation of the ESIPT mechanism for M1 and M2. We wish this paper could facilitate understanding these two novel systems and promote their applications.     

大尺寸工程模型试验中的相似材料配比试验研究

大型物理模型试验是研究复杂工程问题的重要方法，如何快速、准确地确定相似材料配比是试验中至关重要的一环.为降低试验成本、简化试验步骤、充分调用原料性能，采用河砂、水泥和石膏这三种最普通的原料，以骨胶比(河砂与水泥石膏的质量比)和水膏比(水泥与石膏的质量比)为变量，进行了45组对比试验，对相似材料的物理及动、静力学参数进行了研究.获得了以河砂、水泥和石膏为原料配制的相似材料各物理量的变化区间；探讨了骨胶比和水膏比对相似材料各物理量的控制作用，并对比了其敏感性；基于多元线性回归分析建立了各因素与物理量间的定量关系，得到的拟合公式能较好地描述相似材料的性质.     

化学方程式配平的矩阵解法

基于矩阵解方程的理论，定义出了一个化学元素矩阵，从而找到了一种配平化学方程式的新方法，称之为矩阵解法。     

Approximate inverse computation using Frobenius inner product

Parallel preconditioners are presented for the solution of general linear systems of equations. The computation of these preconditioners is achieved by orthogonal projections related to the Frobenius inner product. So, min_M∈??∥AM?I∥ _F and matrix M₀∈?? corresponding to this minimum (?? being any vectorial subspace of ??_n(?)) are explicitly computed using accumulative formulae in order to reduce computational cost when subspace ?? is extended to another one containing it. Every step, the computation is carried out taking advantage of the previous one, what considerably reduces the amount of work. These general results are illustrated with the subspace of matrices M such that AM is symmetric. The main application is developed for the subspace of matrices with a given sparsity pattern which may be constructed iteratively by augmenting the set of non‐zero entries in each column. Finally, the effectiveness of the sparse preconditioners is illustrated with some numerical experiments. Copyright © 2002 John Wiley & Sons, Ltd.     

SPECTRUM-PRESERVING ELEMENTARY OPERATORS ON B（X）

1.IntroductionLetXbeaninfinitedimensionalcomplexBanachspaceandB(X)theBanachalgebraofallboundedlinearoperatorsonX.ForTEB(X),a(T),asusual,willdenotethespectrumofT.Let4bealinearmapfromB(X)intoitself.4isspectrum-preservingifa(di(T))=a(T)forallTEB(X);4isspectrum-compressingifa(4(T))ga(T)forallTEB(X).Itisclearthatif4isunital(i.e.,ac(I)=I),thenacisspectrum-preserving(spectrum-compressing)ifandonlyif4preservesinvertibilityinbothdirections(preservesinvertibility),i.e.,4(T)isinvertibleifando…     

HIRFL–CSR加速器中束流与真空中剩余气体的碰撞损失

研究了重离子加速器中束流与真空中剩余气体的碰撞损失过程和碰撞截面,在依据大量实验数据的基础上,提出了一组计算离子一原子的电荷交换截面的经验公式.以兰州重离子加速器HDRFL及冷却储存环CSR为例,给出了依据碰撞截面的公式计算束流在加速器真空中的传输效率的方法,并计算了在不同真空度下HIRFL的ECR源轴向注入束运线、注入器SFC、前束运线、主加速器SSC和后束运线等不同加速阶段及CSR的传输效率,并提出合理的真空度要求.HIRFL的真空分布测量和束流的损失测量证明了该计算方法的可靠性.     

Recursive partition and amalgamation with the exponential family: Theory and applications

The theory of tree-growing (RECPAM approach) is developed for outcome variables which are distributed as the canonical exponential family. The general RECPAM approach (consisting of three steps: recursive partition, pruning and amalgamation), is reviewed. This is seen as constructing a partition with maximal information content about a parameter to be predicted, followed by simplification by the elimination of ‘negligible’ information. The measure of information is defined for an exponential family outcome as a deviance difference, and appropriate modifications of pruning and amalgamation rules are discussed. It is further shown how the proposed approach makes it possible to develop tree-growing for situations usually treated by generalized linear models (GLIM). In particular, Poisson and logistic regression can be tree-structured. Moreover, censored survival data can be treated, as in GLIM, by observing a formal equivalence of the likelihood under random censoring and an appropriate Poisson model. Three examples are given of application to Poisson, binary and censored survival data.