Improving the Accuracy of Small-Molecule Crystal Structures Solved from Powder X-Ray Diffraction Data by Using External Sources

Structural analysis using powder X-ray diffraction data has overcome many obstacles and nowadays is readily applicable for structural analysis of all types of compounds and materials. Being less straightforward than single crystal diffraction, it requires significant users’ input and consequently, implementation of standardized tools to assess the accuracy of crystal structures. This article discusses potential errors in crystal structure solution and refinement of small-molecule structures obtained from PXRD data. Moreover, it proposes how accuracy of these structures can be improved by using high-quality PXRD data, complementary external analytical techniques, knowledge stored in crystal structure databases, as well as an approach to search the parameter space to avoid local minima in testing different sets of geometry restraints.     

Database-assisted global metabolomics profiling of pleural effusion induced by tuberculosis and malignancy

Database-assisted global metabolomics has received growing attention due to its capability for unbiased identification of metabolites in various biological samples. Herein, we established a mass spectrometry (MS)-based database-assisted global metabolomics method and investigated metabolic distance between pleural effusion induced by tuberculosis and malignancy, which are difficult to be distinguished due to their similar clinical symptoms. The present method utilized a liquid chromatography (LC) system coupled with high resolution mass spectrometry (MS) working on full scan and data dependent mode for data acquisition. Unbiased identification of metabolites was performed through mass spectral searching and then confirmed by using authentic standards. As a result, a total of 194 endogenous metabolites were identified and 33 metabolites were found to be differentiated between tuberculous and malignant pleural effusions. These metabolites involved in tryptophan catabolism, bile acid biosynthesis, and β-oxidation of fatty acids, provided non-invasive biomarkers for differentiation of the pleural effusion samples with high sensitivity and specificity.     

Li8Si8, Li10Si9, and Li12Si10: Assemblies of Lithium-Silicon Aromatic Units

We report the global minima structures of Li₈Si₈, Li₁₀Si₉, and Li₁₂Si₁₀ systems, in which silicon moieties maintain structural and chemical bonding characteristics similar to those of their building blocks: the aromatic clusters T_d−Li₄Si₄ and C_2v−Li₆Si₅. Electron counting rules, chemical bonding analysis, and magnetic response properties verify the silicon unit‘s aromaticity persistence. This study demonstrates the feasibility of assembling silicon-based nanostructures from aromatics clusters as building blocks.     

Linear Group 13 E≡E Triple Bonds in E2Li62+

The triply bonded heavier main-group compounds have a textbook trans-bent geometry, in contrast to a familiar linear form found for the lightest analogues. Strikingly, the unexpected linear group 13 E≡E triple bonds were herein found in the D_4h-symmetry E₂Li₆²⁺ clusters, and they possess a large barrier (>18.0 kcal/mol) towards the dissociation of Li⁺. The perfectly surrounded Li₄ motifs and two linear coordinated Li atoms strongly suppress the increasing nonbonded electron density of heavier E atoms, making two degenerate π bonds and one multi-center σ bond in linear heavier main-group triple bonds. The surrounding Li₆ motifs not only creates an effective electronic structure to form a linear E≡E triple bond, but the resulting electrostatic interactions account for the highly stable global E₂Li₆²⁺ clusters.     

TheL 2 squeezing property for nonlinear bipolar viscous fluids

A squeezing property inL ²() is established for orbits of the semigroup associated with the equations of motion of a nonlinear incompressible bipolar viscous fluid; it is assumed that=[0,L] ⁿ ,n=2 or 3,L>0, and that the velocity vector satisfies a spatial periodicity condition. The proof depends, in an essential manner, on key estimates for both the nonlinear operator generated by the nonlinear viscosity term in the model and the time integral of theH ³() norm of the velocity.     

GLOBAL ATTRACTOR FOR HASEGAWA-MIMA EQUATION

The long time behavior of solution of the Hasegawa-Mima equation with dissipation term was considered. The global attractor problem of the Hasegawa-Mima equation with initial periodic boundary condition was studied. Applying the uniform a priori estimates method, the existence of global attractor of this problem was proved, and also the dimensions of the global attractor was estimated.     

计算具有区间参数结构的固有频率的优化方法

基于区间函数的单向包含性质，把具有区间非确定参数结构的固有频率所在区间范围问题 转化成两个全局优化问题，并采用一种实数编码遗传算法求取问题的全局解. 用一种能够求 得剪切型结构和弹簧质量系统特征值范围精确解的单调分析方法进行检验. 在一 些文献中，直接采用区间数运算法则和有限元法得到结构区间刚度阵和区间质量阵，并把关 于该区间刚度阵和区间质量阵的广义区间特征值问题的特征值区间作为待求的非确定性结构 的特征值所在的区间范围，该方法易于扩大问题的解域. 算例表明，可望得到结构 固有频率区间范围的准确解.     

Iterative approximation of fixed points of Prešić operators on partial metric spaces

We study the convergence of the Pre?i? type k‐step iterative method for a class of operators satisfying Pre?i? type contractive conditions on the setting of partial metric spaces. Some examples are presented to illustrate our obtained results. As applications of the presented convergence theorems, we derive global attractivity results for a class of matrix difference equations. Numerical experiments are also presented to illustrate the theoretical findings.     

Global bifurcation of solutions for a predator–prey model with prey‐taxis

We study pattern formations in a predator–prey model with prey‐taxis. It is proved that a branch of nonconstant solutions can bifurcate from the positive equilibrium only when the chemotactic is repulsive. Furthermore, we find the stable bifurcating solutions near the bifurcation point under suitable conditions. Copyright © 2014 John Wiley & Sons, Ltd.     

Long‐time behavior of a nonlinear viscoelastic beam equation with past history

This paper is concerned with the existence of a global attractor for the nonlinear viscoelastic beam equation with past history memory where g(u_t) is a damping like | u_t | ^ru_t and f(u) is a source term like | u | ^αu ? | u | ^βu, by considering 0 ≤ β < α and r > 0. Copyright © 2014 John Wiley & Sons, Ltd.