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31.
    
The prediction of the martensite start temperature (Ms) for steels based on their chemical compositions is a complex problem. Previous work has developed empirical, thermodynamic, and machine learning models to estimate Ms. However, the empirical models are limited to specific steel grades, the thermodynamic models rely on different model assumptions, and the machine learning models are based on a small number of data, are limited to specific steel grades, as well or are not available for easy use to the public. Herein, a new machine learning model for the prediction of is developed on the basis of two publicly available datasets consisting of 1800 steels from different steel grades. Extensive hyperparameter tuning is performed to find the best artificial neural network for the dataset. The best model improves prediction accuracy compared to previous state of the art. Despite a very good prediction accuracy of the model, unexpected behavior is observed in specific unseen data. This opens up the discussion for the requirements of new metrics. The dataset and the model are freely available at https://github.com/EAH-Materials. An easy-to-use web tool to estimate without the need of programming based on the chemical composition can be found at https://eah-jena-ms-predictor.streamlit.app/.  相似文献   
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A combined experimental and theoretical study is presented revealing the influence of metal–molecule coupling on electronic transport through single‐molecule junctions. Transport experiments through tolane molecules attached to gold electrodes via thiol, nitro, and cyano anchoring groups are performed. By fitting the experimental current–voltage characteristics to a single‐level tunneling model, we extract both the position of the molecular orbital closest to the Fermi energy and the strength of the metal–molecule coupling. The values found for these parameters are rationalized with the help of density‐functional‐theory‐based transport calculations. In particular, these calculations show that the anchoring groups determine the junction conductance by controlling not only the strength of the coupling to the metal but also the position of the relevant molecular energy levels.  相似文献   
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The geometries of several Mn clusters in the size range Mn13-Mn{on23} are studied via the generalized gradient approximation to density functional theory. For the 13-and 19-atom clusters, the icosahedral structures are found to be most stable, while for the 15-atom cluster, the bcc structure is more favoured. The clusters show ferrimagnetic spin configurations.  相似文献   
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In the design process of transmissions, one major criterion is the resulting noise emission of the powertrain due to the gear excitation. Within the past years, a lot of investigations have shown that the noise emission can be correlated to the quasi-static transmission error. Therefore, the transmission error can be used as a characteristic value for quality assurance by experimental inspections as well as for a tooth contact analysis in the design process.The noise behavior of gearboxes is mainly caused by the excitation in the tooth mesh. The standardized design and calculation methods for gears concentrate on the reduction of the excitation level. But often the physical sound characteristics do not fit in with the human noise perception. Thus gear design rules are required that are able to rate the excitation according to the perception.The effect of the targeted topography scatter generally described is the reduction of the gear mesh amplitudes with an increase of the background noise. The objective of the report is to develop an understanding of the influence of different micro geometry scatters on the excitation behavior.Finally, it is the aim to design an aurally-accurate micro geometry scattering for the optimization of ground bevel gears in terms of tonality reduction and increased background noise. By means of a variant calculation and weighted target variables, psychoacoustic optimized micro geometry scattering is designed. At the same time, attention is also focused on a simple production of mixed topographies.  相似文献   
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Polysaccharide‐based hydrogels, such as xanthan maleate/poly(N‐isopropylacrylamide) (PNIPAAm) interpenetrated polymer networks, are thermostimulable materials of interest for the controlled release of biologically active components due to conformation changes at the low critical‐solution temperature (LCST) PNIPAAm phase transition. The phase transition of these interpenetrated polymer network hydrogels, where PNIPAAm is in a ‘confined’ environment, was examined by high resolution magic angle spinning nuclear magnetic resonance and differential scanning calorimetry. High resolution magic angle spinning nuclear magnetic resonance spectroscopy allows the accurate determination of LCST and an evaluation of the corresponding thermodynamic data. More particularly, the evolution of these data as a function of the composition of the hydrogel, and of the external parameters such as pH and ionic strength, was considered. LCST shows a minimal value with increasing xanthan content. Moreover, it was possible to calculate, as a function of temperature, the fraction of NIPAAm which remains uncollapsed. The data obtained for pure PNIPAAm hydrogels are in good agreement with recently published results. The phase transition of PNIPAAm in a diphasic hydrogel is broader when PNIPAAm is ‘confined’ within an interpenetrated polymer network than in a pure PNIPAAm crosslinked network. The widening of the transition with increasing xanthan content indicates a reduction of the PNIPAAm interchain aggregation in a network structure. Copyright © 2011 Society of Chemical Industry  相似文献   
38.
Pyrethrins are active ingredients extracted from pyrethrum flowers (Tanacetum cinerariifolium), and are the most widely used botanical insecticide. However, several thrips species are commonly found on pyrethrum flowers in the field, and are the dominant insects found inside the flowers. Up to 80 % of western flower thrips (WFT, Frankliniella occidentalis) adults died within 3 days of initiating feeding on leaves of pyrethrum, leading us to evaluate the role of pyrethrins in the defense of pyrethrum leaves against WFT. The effects of pyrethrins on WFT survival, feeding behavior, and reproduction were measured both in vitro and in planta (infiltrated leaves). The lethal concentration value (LC50) for pyrethrins against WFT adults was 12.9 mg/ml, and pyrethrins at 0.1 % (w/v) and 1 % (w/v) had significantly negative effects on feeding, embryo development, and oviposition. About 20-70 % of WFT were killed within 2 days when they were fed chrysanthemum leaves containing 0.01-1 % pyrethrins. Chrysanthemum leaves containing 0.1 % or 1 % pyrethrins were significantly deterrent to WFT. In a no-choice assay, the reproduction of WFT was reduced significantly when the insects were fed leaves containing 0.1 % pyrethrins, and no eggs were found in leaves containing 1 % pyrethrins. Our results suggest that the natural concentrations of pyrethrins in the leaves may be responsible for the observed high mortality of WFT on pyrethrum.  相似文献   
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Pure geometric isomers of conjugated linoleic acid were prepared from castor oil as the primary starting material. Methyl octadeca-9Z, 11E-dienoate (2) and methyl octadeca-9Z, 11Z-dienoate (4) were obtained by zinc reduction of methyl santalbate (1, methyl octadec-11E-en-9-ynoate) and methyl octadec-11 Z-en-9-ynoate (3), respectively, as the key intermediates. Methyl octadeca-9E, 11E-dienoate (8) and methyl octadeca-9E, 11Z-dienoate (9) were prepared by demesylation of the mesyloxy derivative of methyl ricinelaidate (6, methyl 12-hydroxy-octadec-9 E-enoate). A study of the nuclear magnetic resonance spectral properties was carried out and the shifts of the olefinic carbon atoms of 18:2(9Z, 11E) (2) and 18:2(9E, 11Z) (9) were readily identified by a combination of incredible natural abundance double quantum transfer experiment, heteronuclear multiple bond correlation, and 1H−13C correlation spectroscopy correlation techniques. Doubts remain in the absolute identification of the individual olefinic carbon atoms of the 18:2(9Z, 11Z) (4) and 18:2(9E, 11E) (8), except the fact that the shifts of the “inner” (C-10 and C-11) and “outer” (C-9 and C-12) positioned olefinic carbon atoms of the conjugated diene system are distinguishable.  相似文献   
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