具有非期望产出的混联网络DEA模型

数据包络分析(DEA)是评价系统相对有效性的分析方法,网络DEA模型在评价企业的经济效益、管理效益等实际问题中有着广泛的应用.在网络DEA模型的基础上考虑非期望产出要素,提出了具有非期望产出的混联网络DEA模型.研究了新模型的系统弱DEA有效与各子阶段弱DEA有效之间的关系,找到了无效决策单元的无效阶段,通过有针对性的改进能够提高系统的整体效率.最后通过数值算例验证了模型的可行性.     

Limit Analysis of Structures with Stochastic Strength Variations∗

On the basis of a probabilistic fomulation of the fundamental theorems of “limit analysis,” a procedure is developed which allows, with a very limited amount of computing work, the determination of a domain containing the probability distribution curve of the collapse load factor of any structure that satisfies the usual conditions for validity of the limit analysis, but has randomly distributed limit strengths.

Further improvements of the bounds thus obtained can be achieved by the equivalent of either the equilibrium or the kinematic methods of limit analysis.     

Organic soft crystals exhibiting spontaneously reversible mechano-responsive luminescence

Mechano-responsive luminescence, or mechanochromic luminescence (MCL), is a type of luminescence that can be reversibly controlled by the addition of mechanical stimuli. Organic materials exhibiting MCL have been an ongoing area of development since the early 2000s, and the number of reports into such materials has been steadily increasing. While the majority of MCL systems rely on the brittle nature of organic crystalline solids, there is a growing interest in "flexible" organic crystals that exhibit mechanical bending or shape deformation owing to their elasticity/plasticity. Such non-destructive deformed crystals may exhibit a new type of MCL that can be controlled by the magnitude of the force stress. In this review, we describe MCL systems capable of the spontaneous recovery of changes in their luminescent properties in response to the loading/unloading of mechanical stress. We particularly focus on the MCL of flexible crystals based on the density gradient of molecular packing (i.e., elastic and plastic crystals) and an emerging system known as "superelastochromism,” which is based on spontaneously reversible crystal polymorphism. This emerging research area has the potential to play an important role in the promotion of next-generation soft crystals.     

A genetic algorithm for flexible molecular overlay and pharmacophore elucidation

Summary A genetic algorithm (GA) has been developed for the superimposition of sets of flexible molecules. Molecules are represented by a chromosome that encodes angles of rotation about flexible bonds and mappings between hydrogen-bond donor proton, acceptor lone pair and ring centre features in pairs of molecules. The molecule with the smallest number of features in the data set is used as a template, onto which the remaining molecules are fitted with the objective of maximising structural equivalences. The fitness function of the GA is a weighted combination of: (i) the number and the similarity of the features that have been overlaid in this way; (ii) the volume integral of the overlay; and (iii) the van der Waals energy of the molecular conformations defined by the torsion angles encoded in the chromosomes. The algorithm has been applied to a number of pharmacophore elucidation problems, i.e., angiotensin II receptor antagonists, Leu-enkephalin and a hybrid morphine molecule, 5-HT_1D agonists, benzodiazepine receptor ligands, 5-HT₃ antagonists, dopamine D₂ antagonists, dopamine reuptake blockers and FKBP12 ligands. The resulting pharmacophores are generated rapidly and are in good agreement with those derived from alternative means.     

Synthesis and curing of new aromatic azomethine epoxies with alkoxy side groups

Four new aromatic epoxies containing azomethine unit as a backbone linkage and alkoxy group as a flexible side chain were synthesized and characterized by means of IR and NMR spectrometry, and differential scanning calorimetry (DSC). The carbon number (n) of the alkoxy group was varied from hexyloxy (6) to nonyloxy (9). The cure kinetics for an epoxy/diamine-system was investigated by a DSC technique. From a multi-temperature scan method, developed by Ozawa and Kissinger, the activation energy (E) and the frequency factor (A) were determined and compared for the epoxies with different lengths of alkoxy group. The E and A value from Kissinger method are higher than those from Ozawa method for all side chain lengths. Each method shows that E increases slightly but A increases greatly when the length of the side chain increases. The large increase in A overriding the small increase in E may lead to the acceleration of the cure reaction as the side chain becomes longer.     

Syntheses, crystal structures and properties of Co(II) complexes with N,N′-bis(3-pyridylmethyl)-1,4-benzenedimethyleneimine (bpb), and Cd(II), Hg(II) complexes with reduced bpb

Five novel coordination polymers, [Co(bpb)₂Cl₂] (1), [Co(bpb)₂(SCN)₂] (2), [Cd(H₄bpb)_0.5(dmf)(NO₃)₂] (3), [Cd₂(H₄bpb)Br₄] (4), and [Hg₂(H₄bpb)I₄] (5) [bpb=N,N′-bis(3-pyridylmethyl)-1,4-benzenedimethyleneimine, H₄bpb=N,N′-bis(3-pyridylmethyl)-1,4-benzenedimethylamine], were synthesized and their structures were determined by X-ray crystallography. In the solid state, complex 1 is a 1D hinged chain, while 2 has 2D network structure with the ligand bpb serving as a bridging ligand using its two pyridyl N atoms. The imine N atoms keep free of coordination and bpb acts as a bidentate ligand in both 1 and 2. Complexes 3, 4, and 5 with reduced bpb ligand, i.e. H₄bpb, show similar 2D network structure, in which ligand H₄bpb serves as a tetradentate ligand. Thermogravimetric analyses for complexes 1-5 were carried out and found that they have high thermal stability. The magnetic susceptibilities of compounds 1, 2 were measured over a temperature range of 75-300 K.     

Placement of medium-sized molecular fragments into active sites of proteins

Summary We present an algorithm for placing molecular fragments into the active site of a receptor. A molecular fragment is defined as a connected part of a molecule containing only complete ring systems. The algorithm is part of a docking tool, called FlexX, which is currently under development at GMD. The overall goal is to provide means of automatically computing low-energy conformations of the ligand within the active site, with an accuracy approaching the limitations of experimental methods for resolving molecular structures and within a run time that allows for docking large sets of ligands. The methods by which we plan to achieve this goal are the explicit exploitation of molecular flexibility of the ligand and the incorporation of physicochemical properties of the molecules. The algorithm for fragment placement, which is the topic of this paper, is based on pattern recognition techniques and is able to predict a small set of possible positions of a molecular fragment with low flexibility within seconds on a workstation. In most cases, a placement with rms deviation below 1.0 Å with respect to the X-ray structure is found among the 10 highest ranking solutions, assuming that the receptor is given in the bound conformation.     

多体系多波长计算光度法同时测定镧铈谱钕钐铕钆

本文以ＤＢＣ－偶氮氯膦为显色剂,并且在显色体系中加入不同量的ＥＤＴＡ－Ｎａ２Ｐ２Ｏ７作为竞争配位剂,使得七组分轻稀土组分间吸收光谱灵敏度的差别逐渐加大,从而增加了轻稀土混合物体系组分间吸收光谱的线性独立性。利用数值稳定性较强的约束优化算法－可变容差法处理光谱数据,对不同浓度比例的七组分轻稀土混合物体系（Ｌａ＾３＋,Ｃｅ＾３＋,Ｐｒ＾３＋,Ｎｄ＾３＋,Ｓｍ＾３＋,Ｅｕ＾３＋,Ｇｄ＾３＋）的测定,取得     

Superhydrophobic,antireflective, flexible hard coatings with mechanically ultra-resilient moth-eye structure for foldable displays

Biomimetic inspiration from the moth-eye structure has led to many studies combining nanoimprint lithography (NIL) to realize low cost and large area anti-reflection (AR) coatings. However, the scope of application is severely limited by poor mechanical performance due to the intrinsic properties of the coating materials and the nanosized patterns. In this work, we demonstrate a moth-eye structured epoxy-siloxane molecular hybrid (ME-ESMH) fabricated using single UV-based NIL (UV-NIL) on a colorless polyimide (CPI), to be utilized as a flexible cover window (FCW) for foldable displays. Low reflection, a superhydrophobicity and good inward foldability were achieved, together with excellent thermal and chemical resistance. Furthermore, in situ uniaxial compression tests revealed that the fabricated structure can be elastically deformed and nearly restored to its original shape even after a large degree of compression. Our findings provide an easy-to-integrate solution for flexible hard coatings with superhydrophobic and AR properties, applicable to foldable optoelectronics.     

Flexible NiO nanocrystal-based resistive memory device fabricated by low-temperature solution-process

In this study, a nickel oxide (NiO) nanocrystal (NC) based flexible resistive memory device is demonstrated at temperature as low as 180 °C by ligand exchange process. The fabricated device for flexible application with structure Ni/NiO/Ni on PI substrate exhibits excellent switching characteristics with low set/reset voltages and stable resistance values in both ON and OFF states for over 100 switching cycles of memory operation. Also, this flexible memory device shows stable resistive switching properties under compressive stress with bending radius to 10 mm and consecutive bending cycles. The ReRAM fabricated by a low-temperature solution-process shows potential for next generation flexible electronics.