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We studied the formation of AuRh nanoalloys (between 20–150 atoms) in the gas phase by means of Molecular Dynamics (MD) calculations, exploring three possible formation processes: one-by-one growth, coalescence, and nanodroplets annealing. As a general trend, we recover a predominance of Rh@Au core-shell ordering over other chemical configurations. We identify new structural motifs with enhanced thermal stabilities. The physical features of those selected systems were studied at the Density Functional Theory (DFT) level, revealing profound correlations between the nanoalloys morphology and properties. Surprisingly, the arrangement of the inner Rh core seems to play a dominant role on nanoclusters’ physical features like the HOMO-LUMO gap and magnetic moment. Strong charge separations are recovered within the nanoalloys suggesting the existence of charge-transfer transitions.  相似文献   
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Hydrodesulphurization, the removal of sulphur from crude oils, is an essential catalytic process in the petroleum industry safeguarding the production of clean hydrocarbons. Sulphur removal is critical for the functionality of downstream processes and vital to the elimination of environmental pollutants. The effectiveness of such an endeavour is among other factors determined by the structural arrangement of the heterogeneous catalyst. Namely, the accessibility of the catalytically active molybdenum disulphide (MoS2) slabs located on the surfaces of a porous alumina carrier. Here, we examined a series of pristine sulfided Mo and NiMo hydrodesulphurization catalysts of increasing metal loading prepared on commercial alumina carriers using ptychographic X‐ray computed nanotomography. Structural analysis revealed a build consisting of two interwoven support matrix elements differing in nanoporosity. With increasing metal loading, approaching that of industrial catalysts, these matrix elements exhibit a progressively dissimilar MoS2 surface coverage as well as MoS2 cluster formation at the matrix element boundaries. This is suggestive of metal deposition limitations and/ or catalyst activation and following prohibitive of optimal catalytic utilization. These results will allow for diffusivity calculations, a better rationale of current generation catalyst performance as well as a better distribution of the active phase in next‐generation hydrodesulphurization catalysts.  相似文献   
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Monosaccharides and disaccharides are important dietary components, but if insufficiently metabolized by some population subgroups, they are also linked to disease patterns. Thus, the correct analytical identification, quantification, and labeling of these food components are crucial to inform and potentially protect consumers. Enzymatic assays and high-performance anion-exchange chromatography with pulsed amperometric detection are established methods for the quantification of monosaccharides and disaccharides that, however, require long measuring times (60–180 min). Accelerated methods for the identification and quantification of the nutritionally relevant monosaccharides and disaccharides d -glucose, d -galactose, d -fructose, sucrose, lactose, and maltose were therefore developed. To realize this goal, the NMR experiments HSQC (heteronuclear single quantum coherence) and acceleration by sharing adjacent polarization (ASAP)-HSQC were applied. Measurement times were reduced to 27 and 6 min, respectively, by optimizing the interscan delay and applying non-uniform sampling. The optimized methods were used to quantify d -glucose, d -galactose, d -fructose, sucrose, and lactose in various dairy products. Results of the HSQC and ASAP-HSQC methods are equivalent to the results of the reference methods in terms of both precision and accuracy, demonstrating that these methods can be used to correctly analyze nutritionally relevant monosaccharides and disaccharides in short times.  相似文献   
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The Ramanujan Journal - In this paper, we give a combinatorial parametrization of leading terms of defining relations for the vacuum level k standard modules for the affine Lie algebra of type...  相似文献   
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In this paper, we construct combinatorial bases of Feigin–Stoyanovsky’s type subspaces of standard modules for level k affine Lie algebra \(C_\ell ^{(1)}\). We prove spanning by using annihilating field \(x_\theta (z)^{k+1}\) of standard modules. In the proof of linear independence, we use simple currents and intertwining operators whose existence is given by fusion rules.  相似文献   
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The mechanics of a paradigmatic typical carton corner with five creases is analyzed theoretically, in closed form. A general kinematical analysis of the mechanism (in finite rotation) is presented, assuming the versor of the intermediate crease, s, as a 2-degree-of-freedom Lagrangian parameter. The rotation θc of the cth crease is derived, together with the existence domain and a discussion of the singular configurations.The actions, driving the carton during a prescribed quasi-static erection program, are derived in a very efficient manner using the Virtual Works Equation, taking into account a non-linear anholonomic bending constitutive law of the creased paperboard. In particular, the active and reactive components of the moment ?, driving s along its path, are identified. No resort to the tangent stiffness computation is required. Some numerical examples illustrate the rotation and the driving forces obtained for both monotone-loading and complex loading–unloading erection paths.The presented results, “exact” within the scope of the restrictive hypotheses assumed, may be used in a preliminary design approach as well as a benchmark for more realistic FEM or CAE simulators.  相似文献   
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