三维分子结构检索系统的结构索引与匹配

介绍了三维分子结构检索系统的结构索引与匹配,应用位筛成功地实现了三维结构数据的索引,可以快速得到候选结构,然后使用原子－原子匹配算法获得精确的命中结构。     

Modeling atmospheric vegetation uptake of PBDEs using field measurements

Polybrominated diphenyl ethers (PBDEs) are flame retardants used in a variety of consumables. Models indicate that air-vegetation exchange plays an important role in their global distribution. The present study surveyed PBDEs in spruce needles and air (gaseous and particulate-bound) over an annual cycle to model accumulation of PBDEs in vegetation. Air-particulate distributions revealed that penta and higher BDE congeners were mainly associated with particulates even in warmer temperatures, whereas for the tri- and tetra-BDE congeners, a significant temperature dependence was observed. Using measured vegetation and atmospheric concentrations from bud burst 2004 to June 2005, a modeling concept was developed to determine PBDE deposition velocities to vegetation. Particulate-bound deposition velocity was calculated to be 3.8 m/h. Net gaseous transfer velocities ranged from 2.4 to 62.2 m/h and correlated significantly with log K(OA). These derived values were used to model PBDE accumulation by vegetation through time, and these agreed well with measured values. This study provides the necessary background for modeling PBDE transport between air and coniferous vegetation globally.     

Gas sensors based on thick films of semi-conducting single walled carbon nanotubes

A comparative study was made of sorted semi-conducting single walled carbon nanotube (SWCNT) films and unsorted SWCNT films for gas sensing applications. The transmission line method is used to monitor separately the SWCNTs film resistance and the contact resistance between electrodes and the SWCNTs, thus revealing that the sensing mechanism mainly relies on a modification of the tube conductivity during gas exposure. The fabricated sensors demonstrate a detection limit of 20 ppb NO₂ and 600 ppb NH₃ mainly attributed to experimental setup limitations. Moreover, semi-conducting nanotubes happened to be 2.5 times more sensitive to NH₃ than unsorted ones, thus proving that selectivity can be improved by sorting the SWCNTs. The temperature dependence of the sensor sensitivity was studied, and a good agreement was found between experimental results and the Langmuir adsorption model.     

Confinement of Dyes inside Boron Nitride Nanotubes: Photostable and Shifted Fluorescence down to the Near Infrared

Fluorescence is ubiquitous in life science and used in many fields of research ranging from ecology to medicine. Among the most common fluorogenic compounds, dyes are being exploited in bioimaging for their outstanding optical properties from UV down to the near IR (NIR). However, dye molecules are often toxic to living organisms and photodegradable, which limits the time window for in vivo experiments. Here, it is demonstrated that organic dye molecules are passivated and photostable when they are encapsulated inside a boron nitride nanotube (dyes@BNNT). The results show that the BNNTs drive an aggregation of the encapsulated dyes, which induces a redshifted fluorescence from visible to NIR-II. The fluorescence remains strong and stable, exempt of bleaching and blinking, over a time scale longer than that of free dyes by more than 10⁴. This passivation also reduces the toxicity of the dyes and induces exceptional chemical robustness, even in harsh conditions. These properties are highlighted in bioimaging where the dyes@BNNT nanohybrids are used as fluorescent nanoprobes for in vivo monitoring of Daphnia Pulex microorganisms and for diffusion tracking on human hepatoblastoma cells with two-photon imaging.     

Dyeing plants screening: an approach to combine past heritage and present development

The paper reports an investigation of the colouring properties of 43 dyeing plants chosen for their widespread use in previous centuries. Colorimetric analysis showed that the principal colours on different fabric supports were yellow and mostly unsaturated. The nature of the support fibres investigated, protein- or cellulose-based, was shown to play an important role in the perceived colours. Phytochemical analysis confirmed that yellow-orange shades could be attributed to flavonoids and that red colours were due to anthraquinones. Colours from plants that contain anthocyanins varied from blue-violet through reddish depending on the structure of the anthocyanins in the individual plants. Colour fastness was determined by applying standard test methods. Fastness to light appeared to be inadequate for industrial applications for most samples, but it seems that this could be improved by certain molecular associations. On the other hand, colour fastness to water was satisfactory.     

Incubation phenomena during UV‐pulse excimer laser processing of silicone elastomers

Observations of the interaction of poly(dimethylsiloxane) (PDMS) sheet (210 μm thick) with KrF excimer laser irradiation (λ = 248 nm), with low energy of 50 mJ/pulse are presented. The negative ablation or swelling of the material caused by low frequency pulse irradiation is characterized by optical microscopy, μ‐Raman spectrometry and X‐ray micro‐tomography. The appearance of defected areas in the form of cones inside the sheet and changes of material chemistry are discussed. These phenomena are considered as a precursor of the ablation occurring after passing a threshold of absorbed laser irradiation energy. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017 , 134, 44541.     

A hybrid MPI–OpenMP scheme for scalable parallel pseudospectral computations for fluid turbulence

A hybrid scheme that utilizes MPI for distributed memory parallelism and OpenMP for shared memory parallelism is presented. The work is motivated by the desire to achieve exceptionally high Reynolds numbers in pseudospectral computations of fluid turbulence on emerging petascale, high core-count, massively parallel processing systems. The hybrid implementation derives from and augments a well-tested scalable MPI-parallelized pseudospectral code. The hybrid paradigm leads to a new picture for the domain decomposition of the pseudospectral grids, which is helpful in understanding, among other things, the 3D transpose of the global data that is necessary for the parallel fast Fourier transforms that are the central component of the numerical discretizations. Details of the hybrid implementation are provided, and performance tests illustrate the utility of the method. It is shown that the hybrid scheme achieves good scalability up to ～20,000 compute cores with a maximum efficiency of 89%, and a mean of 79%. Data are presented that help guide the choice of the optimal number of MPI tasks and OpenMP threads in order to maximize code performance on two different platforms.     

Investigation of the first stages of the localized corrosion of pure copper combining EIS, FE-SEM and FE-AES

During the first 48 h that pure copper is submerged in a chloride containing solution, an oxide layer is formed that acts as a barrier layer between the aggressive solution and the substrate, offering some protection to the material. This barrier layer itself is subsequently attacked and localized corrosion is observed. The study of the corrosion behavior was based on open circuit potential (OCP) measurements. The evolution of this value was concurrent with the evolution of the state of the oxide layer. Furthermore the surface state was evaluated by taking impedance spectra every 2 h. This method proved to be insufficient to elucidate the surface evolution and additional techniques were employed. The thickness and the composition of the oxide layers as well as the different composition of the corrosion products in and around the zones of localized attack were determined by means of an FE-AES equipped with an ion gun. The scanning electron microscope (SEM) allowed us to visually discriminate between the three stages the surface passes through during the first 48 h. Mathematically the equivalent circuit used in literature fits the impedance data very well. The observations in this work are however in contradiction with the different physical meanings attributed to the circuit elements found in literature. Further research is necessary to reveal the real mechanism of copper corrosion in this sort of systems.