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排序方式: 共有58条查询结果,搜索用时 7 毫秒
1.
VOXO4 systems have been considered as potential lithium battery electrodes. They mainly present two distinct structural types: the tetragonal “α” type with a two-dimensional framework, and the three-dimensional orthorhombic “β”. DFT calculations were performed on this latter system for several β-LixVOXO4 compounds (x=0, 1; X=P, As, S). They allowed to propose structural models for VOAsO4 and LiVOSO4, not fully crystallographically well described yet. Based on an experimental model of two-phase processes, these calculations led also to a good simulation of electrochemical potential values. A density of states analysis put in evidence the “inductive effect” and the role played by (XO4)n− groups inside the host frameworks on these potentials. 相似文献
2.
Gerard van Doremaele Martin van Duin Maxence Valla Alexandra Berthoud 《Journal of polymer science. Part A, Polymer chemistry》2017,55(18):2877-2891
ARLANXEO Elastomers has developed and commercialized Keltan ACE™ technology, a class of half-sandwich cyclopentadienyl κ1-amidinate metal complexes, which are extremely active for the production of first-class ethylene/propylene/diene copolymers (EPDM). In this review, the development and some of the key features of the Keltan ACE™ catalyst system are presented. Many different ACE catalysts have been synthesized over the past years, including bridged and bimetallic catalysts. With Keltan ACE™, a complete range of EPDM products with similar polymer characteristics as their Ziegler–Natta (ZN) counterparts can be produced, including variations containing very high 5-ethylidene-2-norbornene (ENB) contents, controlled long chain branching, very high molecular weight, as well as oil-extended products. Moreover, other EPDM structures can be polymerized. The Keltan ACE™ catalyst technology also allows the production of EPDMs with very high amounts of dicyclopentadiene (DCPD) or 5-vinyl 2-norbornene (VNB) without excessive gelation and reactor fouling, that is, products that cannot or are extremely difficult to obtain via classical ZN catalysis. In a next step, high-VNB-EPDM can be postreactor modified, for example, via metathesis chemistry. In addition, EPDM polymers with a very broad or even bimodal molecular weight distribution can be obtained in a single reactor with certain ACE catalyst structures at particular activator/precatalyst ratios. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017 , 55, 2877–2891 相似文献
3.
J C Cherton C Lange C Mulheim M Pa?s P Cassier A Vey 《Journal of chromatography. A》1991,566(2):511-524
High-performance liquid chromatography with internal surface reversed-phase packing provides an analytical tool for studying the in vitro and in vivo metabolism of A and E destruxins in the haemolymph and various organs of male adults of Locusta migratoria. A slight amount of injected E destruxin is shown to be hydrated into E-diol destruxin in the haemolymph. The rest of the toxin is recovered unchanged in the fat-body, pericardial tissues and Malpighian tubules, and some further E-diol destruxin formation occurs in these organs. Because E-diol destruxin is only weakly toxic, this appears to be a detoxication process. 相似文献
4.
Maxence Paul Luke BridgestockMark Rehkämper Tina van DeFlierdtDominik Weiss 《Analytica chimica acta》2015
A new method for the determination of seawater Pb isotope compositions and concentrations was developed, which combines and optimizes previously published protocols for the separation and isotopic analysis of this element. For isotopic analysis, the procedure involves initial separation of Pb from 1 to 2 L of seawater by co-precipitation with Mg hydroxide and further purification by a two stage anion exchange procedure. The Pb isotope measurements are subsequently carried out by thermal ionization mass spectrometry using a 207Pb–204Pb double spike for correction of instrumental mass fractionation. These methods are associated with a total procedural Pb blank of 28 ± 21 pg (1sd) and typical Pb recoveries of 40–60%. The Pb concentrations are determined by isotope dilution (ID) on 50 mL of seawater, using a simplified version of above methods. Analyses of multiple aliquots of six seawater samples yield a reproducibility of about ±1 to ±10% (1sd) for Pb concentrations of between 7 and 50 pmol/kg, where precision was primarily limited by the uncertainty of the blank correction (12 ± 4 pg; 1sd). For the Pb isotope analyses, typical reproducibilities (±2sd) of 700–1500 ppm and 1000–2000 ppm were achieved for 207Pb/206Pb, 208Pb/206Pb and 206Pb/204Pb, 207Pb/204Pb, 208Pb/204Pb, respectively. These results are superior to literature data that were obtained using plasma source mass spectrometry and they are at least a factor of five more precise for ratios involving the minor 204Pb isotope. Both Pb concentration and isotope data, furthermore, show good agreement with published results for two seawater intercomparison samples of the GEOTRACES program. Finally, the new methods were applied to a seawater depth profile from the eastern South Atlantic. Both Pb contents and isotope compositions display a smooth evolution with depth, and no obvious outliers. Compared to previous Pb isotope data for seawater, the 206Pb/204Pb ratios are well correlated with 207Pb/206Pb, underlining the significant improvement achieved in the measurement of the minor 204Pb isotope. 相似文献
5.
6.
Gilles Cassier 《Integral Equations and Operator Theory》1990,13(3):334-349
We establish some convexity properties of the numerical range for a family of operators on a Hilbert space lying in an uniform dual algebra. 相似文献
7.
The bin packing problem (and its variant, the cutting stock problem) is among the most intensively studied combinatorial optimization problems. We present a library of computer codes, benchmark instances, and pointers to relevant articles for these two problems. The library is available at http://or.dei.unibo.it/library/bpplib. The computer code section includes twelve programs: seven are directly downloadable from the library page, while for the remaining five we provide addresses where they can be obtained or downloaded. Some of the codes for which we provide an original C++ implementation need an integer linear programming solver. For such cases, the library provides two versions: one that uses the commercial solver CPLEX, and one that uses the freeware solver SCIP. The benchmark section provides over six thousands instances (partly coming from the literature and partly randomly generated), together with the corresponding solutions. Instances that are difficult to solve to proven optimality are included. The library also includes a BibTeX file of more than 150 references on this topic and an interactive visual tool to manually solve bin packing and cutting stock instances. We conclude this work by reporting the results of new computational experiments on a number of computer codes and benchmark instances. 相似文献
8.
Guillaume Daviller Maxence Brebion Pradip Xavier Gabriel Staffelbach Jens-Dominik Müller Thierry Poinsot 《Flow, Turbulence and Combustion》2017,99(1):93-118
Large-Eddy Simulation (LES) has become a potent tool to investigate instabilities in swirl flows even for complex, industrial geometries. However, the accurate prediction of pressure losses on these complex flows remains difficult. The paper identifies localised near-wall resolution issues as an important factor to improve accuracy and proposes a solution with an adaptive mesh h-refinement strategy relying on the tetrahedral fully automatic MMG3D library of Dapogny et al. (J. Comput. Phys. 262, 358-378, 2014) using a novel sensor based on the dissipation of kinetic energy. Using a joint experimental and numerical LES study, the methodology is first validated on a simple diaphragm flow before to be applied on a swirler with two counter-rotating passages. The results demonstrate that the new sensor and adaptation approach can effectively produce the desired local mesh refinement to match the target losses, measured experimentally. Results shows that the accuracy of pressure losses prediction is mainly controlled by the mesh quality and density in the swirler passages. The refinement also improves the computed velocity and turbulence profiles at the swirler outlet, compared to PIV results. The significant improvement of results confirms that the sensor is able to identify the relevant physics of turbulent flows that is essential for the overall accuracy of LES. Finally, in the appendix, an additional comparison of the sensor fields on tetrahedral and hexahedral meshes demonstrates that the methodology is broadly applicable to all mesh types. 相似文献
9.
Pereira AM Hausmann A Tomé JP Trukhina O Urbani M Neves MG Cavaleiro JA Guldi DM Torres T 《Chemistry (Weinheim an der Bergstrasse, Germany)》2012,18(11):3210-3219
The synthesis and photophysical properties of several porphyrin (P)-phthalocyanine (Pc) conjugates (P-Pc; 1-3) are described, in which the phthalocyanines are directly linked to the β-pyrrolic position of a meso-tetraphenylporphyrin. Photoinduced energy- and electron-transfer processes were studied through the preparation of H(2)P-ZnPc, ZnP-ZnPc, and PdP-ZnPc conjugates, and their assembly through metal coordination with two different pyridylfulleropyrrolidines (4 and 5). The resulting electron-donor-acceptor hybrids, which were formed by axial coordination of compounds 4 and 5 with the corresponding phthalocyanines, mimicked the fundamental processes of photosynthesis; that is, light harvesting, the transduction of excited-state energy, and unidirectional electron transfer. In particular, photophysical studies confirmed that intramolecular energy-transfer resulted from the S(2) excited state as well as from the S(1) excited state of the porphyrins to the energetically lower-lying phthalocyanines, followed by an intramolecular charge-transfer to yield P-Pc(.+)?C(60)(.-). This unique sequence of processes opens the way for solar-energy-conversion processes. 相似文献
10.
Dr. Maxence Urbani Dr. Kei Ohkubo Dr. D. M. Shafiqul Islam Prof. Dr. Shunichi Fukuzumi Prof. Dr. Fernando Langa 《Chemistry (Weinheim an der Bergstrasse, Germany)》2012,18(24):7473-7485
Donor–bridge–acceptor triad (Por‐2TV‐C60) and tetrad molecules ((Por)2‐2TV‐C60), which incorporated C60 and one or two porphyrin molecules that were covalently linked through a phenylethynyl‐oligothienylenevinylene bridge, were synthesized. Their photodynamics were investigated by fluorescence measurements, and by femto‐ and nanosecond laser flash photolysis. First, photoinduced energy transfer from the porphyrin to the C60 moiety occurred rather than electron transfer, followed by electron transfer from the oligothienylenevinylene to the singlet excited state of the C60 moiety to produce the radical cation of oligothienylenevinylene and the radical anion of C60. Then, back‐electron transfer occurred to afford the triplet excited state of the oligothienylenevinylene moiety rather than the ground state. Thus, the porphyrin units in (Por)‐2TV‐C60 and (Por)2‐2TV‐C60 acted as efficient photosensitizers for the charge separation between oligothienylenevinylene and C60. 相似文献