Effects of hydrogen bond and solvent polarity on the C=O strectching of bis(2-thienyl)ketone in solution

The optimized structural parameters, the absorption and the resonance Raman spectra have been investigated for the bis(2-thienyl)ketone in gas phase, in cyclohexane, methanol, and acetonitrile solvents by means of time dependent density functional theory calculations, the solvent electronic polarization effect on the solvation shift is examined and in well accordance with the calculation. The effect of increasing the polarity of the solvent is well represented by the polarizable continuum model, both for the absorption spectra and resonance Raman intensities. The Raman spectra of the C=O stretching mode, which is sensitive to the intermolecular interaction for bis(2-thienyl)ketone dissolved in solvents, were systematically studied. It was found that the hydrogen bond effect plays an important role in reducing the carbonyl stretching wavenumbers. The results of Raman shifts were interpreted through the dilution effect, solvation effects, and hydrogen bond-forming effects. Furthermore, the excitation profiles of several important Raman bands of bis(2-thienyl)ketone molecule in different solvents have been critically analyzed. The solvent effects on structural and symmetry properties of the molecule in S2 electronic state as well as the short-time photo relaxation dynamics have been discussed.published_or_final_versio

Soliton superlattices in twisted hexagonal boron nitride.

Properties of atomic van der Waals heterostructures are profoundly influenced by interlayer coupling, which critically depends on stacking of the proximal layers. Rotational misalignment or lattice mismatch of the layers gives rise to a periodic modulation of the stacking, the moiré superlattice. Provided the superlattice period extends over many unit cells, the coupled layers undergo lattice relaxation, leading to the concentration of strain at line defects - solitons - separating large area commensurate domains. We visualize such long-range periodic superstructures in thin crystals of hexagonal boron nitride using atomic-force microscopy and nano-infrared spectroscopy. The solitons form sub-surface hexagonal networks with periods of a few hundred nanometers. We analyze the topography and infrared contrast of these networks to obtain spatial distribution of local strain and its effect on the infrared-active phonons of hBN

Interrogating Institutionalized Establishments: Urban-Rural Inequalities in China’s Higher Education

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DNA regulatory motif selection based on support vector machine (SVM) and its application in microarray experiment of Kashin-Beck disease

Conserved DNA sequences are essential to investigate the regulation and expression of nearby genes. The conserved regions can interact with certain proteins and can potentially determine the transcription speed and amount of the corresponding mRNA in gene replication process. In this paper, motifs of coexpressed genes of microarray experiments were explored with discovery algorithms. Then a selection algorithm based on support vector machine (SVM) was applied to identify those motifs which mostly influenced gene expression. This method combined the advantages from both matrix based motif finding and functional motif selection. When applied to Kashin-Beck disease (KBD), this method identified 9 motifs, and revealed that some motifs may be related to the immune reactions. In addition, we suggested that the methods used could be applied to other microarray experiments to explore the underlying relationships between motif types and gene functions.Key words: Support vector machine (SVM), microarray, motif discovery, gene regulation, Kashin-Beck disease

Dynamic analysis of sugar metabolism in different harvest seasons of pineapple (Ananas comosus L. (Merr.))

In pineapple fruits, sugar accumulation plays an important role in flavor characteristics, which varies according to the stage of fruit development. Metabolic changes in the contents of fructose, sucrose and glucose and reducing sugar related to the activities of soluble acid invertase (AI), neutral invertase (NI), sucrose synathase (SS) and sucrose-phosphate synthase (SPS) were studied in winter and summer pineapple fruits in this paper. Sucrose was significantly increased in most of the harvesting winter fruits which reached the peak of 64.87 mg·g-1 FW at 130 days after anthesis, while hexose was mainly accumulated at the 90 day of the summer fruits in July. The ratio of hexose to sucrose was 5.92:0.73 from the winter fruit in February. Interestingly, the activities of SPS and SS synthetic direction of the harvested fruits in February were significantly higher than those in July, whereas the invertase activities were exactly opposite. NI activity showed a similar trend to AI, but the amount of NI activity was higher than AI in both months. Therefore, NI appears to be one of the vital enzymes in pineapple fruit development. Conclusively, the enzyme activities related to sugar play key roles in the eating of quality pineapple, which could be improved by cultivation in different seasons. So we can arbitrate different temperature to improve the quality of pineapple fruits according to market demand.Keywords: Pineapple (Ananas comosus), different harvest seasons, sucrose, sucrose phosphate synthase, sucrose synthas

An unsymmetric 8-node hexahedral element with high distortion tolerance

Among all 3D 8-node hexahedral solid elements in current finite element library, the ‘best’ one can produce good results for bending problems using coarse regular meshes. However, once the mesh is distorted, the accuracy will drop dramatically. And how to solve this problem is still a challenge that remains outstanding. This paper develops an 8-node, 24-DOF (three conventional DOFs per node) hexahedral element based on the virtual work principle, in which two different sets of displacement fields are employed simultaneously to formulate an unsymmetric element stiffness matrix. The first set simply utilizes the formulations of the traditional 8-node trilinear isoparametric element, while the second set mainly employs the analytical trial functions in terms of 3D oblique coordinates (R, S, T). The resulting element, denoted by US-ATFH8, contains no adjustable factor and can be used for both isotropic and anisotropic cases. Numerical examples show it can strictly pass both the first-order (constant stress/strain) patch test and the second-order patch test for pure bending, remove the volume locking, and provide the invariance for coordinate rotation. Especially, it is insensitive to various severe mesh distortions

Essential versus accessory aspects of cell death: recommendations of the NCCD 2015

Cells exposed to extreme physicochemical or mechanical stimuli die in an uncontrollable manner, as a result of their immediate structural breakdown. Such an unavoidable variant of cellular demise is generally referred to as ‘accidental cell death’ (ACD). In most settings, however, cell death is initiated by a genetically encoded apparatus, correlating with the fact that its course can be altered by pharmacologic or genetic interventions. ‘Regulated cell death’ (RCD) can occur as part of physiologic programs or can be activated once adaptive responses to perturbations of the extracellular or intracellular microenvironment fail. The biochemical phenomena that accompany RCD may be harnessed to classify it into a few subtypes, which often (but not always) exhibit stereotyped morphologic features. Nonetheless, efficiently inhibiting the processes that are commonly thought to cause RCD, such as the activation of executioner caspases in the course of apoptosis, does not exert true cytoprotective effects in the mammalian system, but simply alters the kinetics of cellular demise as it shifts its morphologic and biochemical correlates. Conversely, bona fide cytoprotection can be achieved by inhibiting the transduction of lethal signals in the early phases of the process, when adaptive responses are still operational. Thus, the mechanisms that truly execute RCD may be less understood, less inhibitable and perhaps more homogeneous than previously thought. Here, the Nomenclature Committee on Cell Death formulates a set of recommendations to help scientists and researchers to discriminate between essential and accessory aspects of cell death

Experimental studies of e + e -→ some charmless processes containing K S0 at √s = 3.773 and 3.65 GeV

We measure the observed cross sections for the charmless processes e + e -→K S0 K - K - K + π ++ c.c., K S0 K - π + η+c.c., K S0 K - π + π + π - η+c.c., K S0 K - K - K + π + η+c.c., K S0 K - K - K + π + π 0+c.c., K S0 K - ρ ++c.c. and K S0 K - π + ρ 0+c.c. We also extract upper limits on the branching fractions for ψ(3770) decays into these final states at 90% C.L. Analyzed data samples correspond to 17.3 pb-1 and 6.5 pb-1 integrated luminosities registered, respectively, at √s = 3.773 and 3.65 GeV, with the BES-II detector at the BEPC collider. © 2009 Springer-Verlag / Società Italiana di Fisica.published_or_final_versionSpringer Open Choice, 21 Feb 201

Active fixturing: literature review and future research directions

Fixtures are used to fixate, position and support workpieces and represent a crucial tool in manufacturing. Their performance determines the result of the whole manufacturing process of a product. There is a vast amount of research done on automatic fixture layout synthesis and optimisation and fixture design verification. Most of this work considers fixture mechanics to be static and the fixture elements to be passive. However, a new generation of fixtures has emerged that has actuated fixture elements for active control of the part–fixture system during manufacturing operations to increase the end product quality. This paper analyses the latest studies in the field of active fixture design and its relationship with flexible and reconfigurable fixturing systems. First, a brief introduction is given on the importance of research of fixturing systems. Secondly, the basics of workholding and fixture design are visited, after which the state-of-the-art in active fixturing and related concepts is presented. Fourthly, part–fixture dynamics and design strategies which take these into account are discussed. Fifthly, the control strategies used in active fixturing systems are examined. Finally, some final conclusions and prospective future research directions are presented