Dielectric elastomer generators (DEGs) are soft electrostatic generators based on low-cost electroactive polymer materials. These devices have attracted the attention of the marine energy community as a promising solution to implement economically viable wave energy converters (WECs). This paper introduces a hardware-in-the-loop (HIL) simulation framework for a class of WECs that combines the concept of the oscillating water columns (OWCs) with the DEGs. The proposed HIL system replicates in a laboratory environment the realistic operating conditions of an OWC/DEG plant, while drastically reducing the experimental burden compared to wave tank or sea tests. The HIL simulator is driven by a closed-loop real-time hydrodynamic model that is based on a novel coupling criterion which allows rendering a realistic dynamic response for a diversity of scenarios, including large scale DEG plants, whose dimensions and topologies are largely different from those available in the HIL setup. A case study is also introduced, which simulates the application of DEGs on an OWC plant installed in a mild real sea laboratory test-site. Comparisons with available real sea-test data demonstrated the ability of the HIL setup to effectively replicate a realistic operating scenario. The insights gathered on the promising performance of the analysed OWC/DEG systems pave the way to pursue further sea trials in the future.
NMR experiments and tools for the characterization of the structure and dynamics of paramagnetic proteins are presented here. The focus is on the importance of (13)C direct-detection NMR for the assignment of paramagnetic systems in solution, on the information contained in paramagnetic effects observed both in solution and in the solid state, and on novel paramagnetism-based tools for the investigation of conformational heterogeneity in protein-protein complexes or in multi-domain proteins. 相似文献
The synthesis of new organogelators based on a triazine nucleus is described together with the analysis of the properties of the main compound 15. This compound revealed an efficient organogelator in both polar and apolar solvents and represents a promising precursor of other functionalized organogelators. 相似文献
Benzothiophenes, activated by oxidation to the corresponding S-oxides, undergo C−H/C−H-type coupling with phenols to give C4 arylation products. While an electron-withdrawing group at C3 of the benzothiophene is important, the process operates without a directing group and a metal catalyst, thus rendering it compatible with sensitive functionalities—e.g. halides and formyl groups. Quantum chemical calculations suggest a formal stepwise mechanism involving heterolytic cleavage of an aryloxysulfur species to give a π-complex of the corresponding benzothiophene and a phenoxonium cation. Subsequent addition of the phenoxonium cation to the C4 position of the benzothiophene is favored over the addition to C3; Fukui functions predict that the major regioisomer is formed at the more electron-rich position between C3 and C4. Varied selective manipulation of the benzothiophene products showcase the synthetic utility of the metal-free arylation process. 相似文献
We present an experimental and quantum chemical NMR study of the mononucleotide cyclic uridine monophosphate in water. Spectral parameters ((1)H and (13)C chemical shifts and (1)H--(1)H, (13)C--(1)H, (31)P--(13)C and (31)P--(1)H spin-spin coupling constants) have been carefully obtained experimentally and calculated using DFT methods including the solvent effect and the conformational flexibility of the solute. This study confirms that the (1)H and (13)C spectra of polar, flexible molecules in aqueous solution can be predicted with a high level of accuracy, comparable to that obtained for less complex systems. 相似文献
The (1)H and (13)C NMR chemical shifts and coupling constants of a series of organoarsenic compounds were calculated with DFT methods and compared with available experimental spectra. We show that non-relativistic methods successfully model the NMR spectra of these molecules; relativistic spin-orbit effects are small but appreciable for (13)C shifts, and their inclusion is beneficial. Application of the same methods of calculation to the intriguing natural polyarsenic compound arsenicin A allowed several viable alternative structures to be ruled out and thereby confirmed the previously suggested adamantane-like structure of arsenicin A. These results not only reinforce the known predictive power of DFT NMR calculations, but also open the way for the investigation of other naturally occurring molecules with unusual structures outside the scope of empirical methods. 相似文献
A general synthetic entryway into novel cationic Pd(II) indenyl complexes bearing one alkyl/aryl phosphine and one N-heterocyclic carbene is reported. All metal complexes have been exhaustively characterized by spectroscopic and structural analyses, highlighting that the indenyl fragment has an hapticity intermediate between η3 and η5. Most of the target complexes are stable in solid state and in solution for a long time. Two different applications of these organopalladium compounds are proposed. Firstly, they have been tested as antiproliferative agents towards three different ovarian cancer cell lines, showing a cytotoxicity significantly higher than that of cisplatin, with a clear dependence on the nature of the coordinated phosphine. Moreover, the similar cytotoxicity towards cisplatin-sensitive and cisplatin-resistant cell lines suggests that these new palladium derivatives act with a different mechanism of action with respect to classical platinum-based drugs. Finally, the water-soluble palladium complexes bearing 1,3,5-triaza-7-phosphaadamantane (PTA) have demonstrated interesting catalytic performances in Suzuki–Miyaura coupling in aqueous media, being, inter alia, readily and efficiently recyclable. 相似文献
Anatase/rutile mixed-phase titanium dioxide (TiO2) photocatalysts in the form of nanostructured powders with different primary particle size, specific surface area, and rutile content were produced from the gas-phase by flame spray pyrolysis (FSP) starting from an organic solution containing titanium (IV) isopropoxide as Ti precursor. Flame spray-produced TiO2 powders were characterized by means of X-ray diffraction, Raman spectroscopy, and BET measurements. As-prepared powders were mainly composed of anatase crystallites with size ranging from 7 to 15 nm according to the synthesis conditions. TiO2 powders were embedded in a multilayered fluoropolymeric matrix to immobilize the nanoparticles into freestanding photocatalytic membranes. The photocatalytic activity of the TiO2-embedded membranes toward the abatement of hydrosoluble organic pollutants was evaluated employing the photodegradation of rhodamine B in aqueous solution as test reaction. The photoabatement rate of best performing membranes significantly overcomes that of membranes produced by the same method and incorporating commercial P25-TiO2. 相似文献
Work on computational NMR recently carried out at our Laboratory in Padova is reviewed. We summarize our results concerning
the calculation of NMR properties (chemical shifts and spin–spin coupling constants) in a variety of contexts, from the structure
elucidation of complex organic molecules or molecules containing heavy atoms to weakly interacting species, such as those
involved in hydrogen bonding or van der Waals CH-π interactions. We also present some original results, viz. the calculated
1H and 13C spectra of the putative natural substance nimbosodione, the first examples of calculated 181Ta chemical shifts, spin–spin couplings in and through-space coupling constants involving 205Tl. 相似文献