不同知识引出方法对科学概念结构表征的影响——来自多维标度法的证据

不同知识引出方式对获得的群体概念结构的影响,是概念结构研究中重要且未解决的问题。以17名中学化学教师为被试,通过自由分类、概念构图和语义相关性评定,引出被试对15个与原子相关概念的认识,并以多维标度法分析群体概念结构。研究发现:由不同知识引出方式获得的群体概念结构具有不同的特点,通过语义相关性评定获得的群体概念结构更适合呈现科学概念具有复杂关系的特点。研究结果有助于研究者选择合适的研究方法,实施更有效的群体概念结构研究。     

Multidimensional persistence in biomolecular data

Persistent homology has emerged as a popular technique for the topological simplification of big data, including biomolecular data. Multidimensional persistence bears considerable promise to bridge the gap between geometry and topology. However, its practical and robust construction has been a challenge. We introduce two families of multidimensional persistence, namely pseudomultidimensional persistence and multiscale multidimensional persistence. The former is generated via the repeated applications of persistent homology filtration to high‐dimensional data, such as results from molecular dynamics or partial differential equations. The latter is constructed via isotropic and anisotropic scales that create new simiplicial complexes and associated topological spaces. The utility, robustness, and efficiency of the proposed topological methods are demonstrated via protein folding, protein flexibility analysis, the topological denoising of cryoelectron microscopy data, and the scale dependence of nanoparticles. Topological transition between partial folded and unfolded proteins has been observed in multidimensional persistence. The separation between noise topological signatures and molecular topological fingerprints is achieved by the Laplace–Beltrami flow. The multiscale multidimensional persistent homology reveals relative local features in Betti‐0 invariants and the relatively global characteristics of Betti‐1 and Betti‐2 invariants. © 2015 Wiley Periodicals, Inc.     

A Tale of Copper Coordination Frameworks: Controlled Single‐Crystal‐to‐Single‐Crystal Transformations and Their Catalytic CH Bond Activation Properties

Metal–organic frameworks (MOFs), as a class of microporous materials with well‐defined channels and rich functionalities, hold great promise for various applications. Yet the formation and crystallization processes of various MOFs with distinct topology, connectivity, and properties remain largely unclear, and the control of such processes is rather challenging. Starting from a 0D Cu coordination polyhedron, MOP‐1, we successfully unfolded it to give a new 1D‐MOF by a single‐crystal‐to‐single‐crystal (SCSC) transformation process at room temperature as confirmed by SXRD. We also monitored the continuous transformation states by FTIR and PXRD. Cu MOFs with 2D and 3D networks were also obtained from this 1D‐MOF by SCSC transformations. Furthermore, Cu MOFs with 0D, 1D, and 3D networks, MOP‐1, 1D‐MOF, and HKUST‐1, show unique performances in the kinetics of the C?H bond catalytic oxidation reaction.     

Identification and separation of saxitoxins using hydrophilic interaction liquid chromatography coupled to traveling wave ion mobility‐mass spectrometry

The aim of this work was to develop a reliable and efficient analytical method to characterise and differentiate saxitoxin analogues (STX), including sulphated (gonyautoxins, GTX) and non‐sulphated analogues. For this purpose, hydrophilic interaction liquid chromatography (HILIC) was used to separate sulphated analogues. We also resorted to ion mobility spectrometry to differentiate the STX analogues because this technique adds a new dimension of separation based on ion gas phase conformation. Positive and negative ionisation modes were used for gonyautoxins while positive ionisation mode was used for non‐sulphated analogues. Subsequently, the coupling of these three complementary techniques, HILIC‐IM‐MS, permitted the separation and identification of STX analogues; isomer differentiation was achieved in HILIC dimension while non‐sulphated analogues were separated in the IM‐MS dimension. Additional structural characteristics concerning the conformation of STXs could be obtained using IM‐MS measurements. Thus, the collision cross sections (CCS) of STXs are reported for the first time in the positive ionisation mode. These experimental CCSs correlated well with the calculated CCS values using the trajectory method. Copyright © 2015 John Wiley & Sons, Ltd.     

LONG TIME BEHAVIOR FOR SOLUTION OF INITIAL BOUNDARY VALUE PROBLEM OF ONE CLASS OF SYSTEMS WITH MULTIDIMENSIONAL INHOMOGENEOUS GBBM EQUATIONS

The following initial-boundary value problem for the systems with multidimensional inhomogeneous generalized Benjamin-Bona-Mahony ( GBBM ) equations is reviewed. The existence of global attractors of this problem was proved by means of a uniform priori estimate for time.     

基于显示连通贝叶斯网络的机场塔台地震易损性分析

将基于性能的多维易损性分析方法,结合显示连通贝叶斯网络,应用于机场塔台的多维易损性分析。考虑地震激励的不确定性,通过非线性时程分析获得结构响应数据;将塔台结构分为三个层次,每个层次按包含的层数分为相应的子层次。根据功能特性确定子层次的评价指标和极限状态,建立服从多元对数正态分布的概率地震需求模型;考虑各种极限状态之间的相关性,建立极限状态方程,确定失效域,通过蒙特卡洛法求得构件的超越概率;建立塔台结构的显示连通贝叶斯网络模型,利用层次分析法获得中间节点的条件概率表,利用MATLAB进行贝叶斯网络的推理计算,实现从单一层次的易损性到整体易损性的推理。     

Using symbolic computation software packages in production of multidimensional finite volume‐based large eddy simulation codes

The numerical simulation of turbulence is one of the most challenging tasks in the field of the modern computational science. At present, the most advanced approach is the large eddy simulation (LES) technique wherein a formal separation between resolved (large) and unresolved (small) scales of the motion is in effect by means of a filtering operation applied onto the governing equations. However, LES requires very sophisticated numerical discretizations in terms of both accuracy and efficiency. Often, the modelling of the unresolved subgrid scale terms adds further computational complexities. This paper illustrates the suitability in using software packages for symbolic computation (in the present case, Maple© for helping in the production of subroutines for a new multidimensional, high‐order accurate finite volume‐based LES code. Specifically, it will be detailed how producing, rapidly and efficiently, the routines for computing convective, diffusive as well as subgrid scale modelling fluxes. It is particularly detailed how exploiting the package for differential calculus and linear algebra for the analytical integration of the flux polynomials over the finite volume faces. The structure of the LES code is illustrated, and an accuracy analysis of the local truncation errors is performed comparing the third‐order accurate multidimensional upwind and the classical second‐order centred reconstruction in the wavenumbers space. Then, some numerical results for the turbulent plane channel and some brief points concerning the parallelization issue are addressed. Copyright © 2012 John Wiley & Sons, Ltd.