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71.
Djaffar Ait‐Ali‐Yahia Guido Baruzzi Wagdi G. Habashi Michel Fortin Julien Dompierre Marie‐Gabrielle Vallet 《国际流体数值方法杂志》2002,39(8):657-673
The present paper is the second article in a three‐part series on anisotropic mesh adaptation and its application to (2‐D) structured and unstructured meshes. In the first article, the theory was presented, the methodology detailed and brief examples given of the application of the method to both types of grids. The second part details the application of the mesh adaptation method to structured grids. The adaptation operations are restricted to mesh movement in order to avoid the creation of hanging nodes. Being based on a spring analogy with no restrictive orthogonality constraint, a wide grid motion is allowed. The adaptation process is first validated on analytical test cases and its high efficiency is shown on relevant transonic and supersonic benchmarks. These latter test cases are also solved on adapted unstructured grids to provide a reference for comparison studies. The third part of the series will demonstrate the capability of the methodology on 2‐D unstructured test cases. Copyright © 2002 John Wiley & Sons, Ltd. 相似文献
72.
73.
Daniel O. Carmany Phillip M. Mach Gabrielle M. Rizzo Elizabeth S. Dhummakupt Ethan M. McBride Jennifer W. Sekowski Bernard Benton Paul S. Demond Michael W. Busch Trevor Glaros 《Journal of the American Society for Mass Spectrometry》2018,29(12):2436-2442
Currently, all assays measuring acetylcholinesterase (AChE) activity following a suspected nerve agent exposure leverage methodologies that fail to identify the agent. This limits the overall effectiveness and ability to administer proper countermeasures. As such, there is an urgent need to identify novel, rapid, and more comprehensive approaches to establish AChE activity, including identification of the toxicant. Paper spray mass spectrometry was used to monitor the activity of acetylcholinesterase, both in-solution and on modified hydrophobic paper surface. Hydrophobic paper surfaces were prepared using vaporized trichloro(3,3,3-trifluoropropyl)silane. In both approaches, mixtures of diluted human whole blood with and without VX were mixed with a non-endogenous AChE specific substrate, 1,1-dimethyl-4-acetylthiomethylpiperidinium (MATP+). Formation of the cleaved MATP+ product was monitored over time and compared to MATP+ to determine relative AChE activity. This on-substrate assay was effective at determining AChE activity and identifying the toxicant; however, determination of AChE activity in-solution proceeded at a slower rate. The on-substrate assay serves as a pioneering example of an enzymatic reaction occurring on the surface of a paper spray ionization ticket. This work broadens the range of applications relating to paper spray ionization-based clinical diagnostic assays. 相似文献
74.
Gabrielle A. Leith Allison M. Rice Brandon J. Yarbrough Preecha Kittikhunnatham Abhijai Mathur Nicholas A. Morris Megan J. Francis Anna A. Berseneva Poonam Dhull Richard D. Adams M. Victoria Bobo Aaron A. Vannucci Mark D. Smith Sophya Garashchuk Natalia B. Shustova 《Chemical science》2021,12(19):6600
Unprecedented one-step C C bond cleavage leading to opening of the buckybowl (π-bowl), that could provide access to carbon-rich structures with previously inaccessible topologies, is reported; highlighting the possibility to implement drastically different synthetic routes to π-bowls in contrast to conventional ones applied for polycyclic aromatic hydrocarbons. Through theoretical modeling, we evaluated the mechanistic pathways feasible for π-bowl planarization and factors that could affect such a transformation including strain and released energies. Through employment of Marcus theory, optical spectroscopy, and crystallographic analysis, we estimated the possibility of charge transfer and electron coupling between “open” corannulene and a strong electron acceptor such as 7,7,8,8-tetracyanoquinodimethane. Alternative to a one-pot solid-state corannulene “unzipping” route, we reported a nine-step solution-based approach for preparation of novel planar “open” corannulene-based derivatives in which electronic structures and photophysical profiles were estimated through the energies and isosurfaces of the frontier natural transition orbitals.An electron shuttle contributed to breaking corannulene''s heart through a unique one-step reductive C C bond cleavage in the traditionally robust π-bowl. The heartbreak did not stop there as “broken analogs” were developed through a solution-phase route. 相似文献
75.
Eyres G Dufour JP Hallifax G Sotheeswaran S Marriott PJ 《Journal of separation science》2005,28(9-10):1061-1074
The essential oil of coriander leaves (Coriandrum sativum) and wild coriander leaves (Eryngium foetidum) grown in Fiji was obtained by steam distillation. The aroma profiles were characterised using gas chromatography-olfactometry (GCO) and CharmAnalysis. The character-impact odorants were identified using comprehensive two-dimensional gas chromatography (GC x GC) combined with time-of-flight mass spectrometry (TOFMS). During GCO analysis, the co-elution of E-2-alkenals and E-2-alken-1-ols resulted in the perception of 'odour-clusters'. The most important odorants in C. sativum were found to be Z-2-decenal, a co-eluting odour-cluster (E-2-dodecenal, E-2-dodecen-1-ol, and 1-dodecanol), beta-ionone, eugenol, and E-2-decenal. E-2-decen-1-ol was the most abundant compound in C. sativum (26.0% TIC) but only contributed 0.39% of the total odour activity. The most abundant compound in E. foetidum was E-2-dodecenal (63.5% TIC), which also contributed the most odour activity (52.9%). Other important odorants were either eugenol or a trimethylbenzaldehyde isomer, beta-ionone, Z-4-dodecenal, dodecanal, and E-2-tetradecenal. GC x GC-TOFMS allowed the identification of 42 and 20 compounds not previously reported in the literature for C. sativum and E. foetidum, respectively. In particular, beta-ionone was determined to be an important odorant in both samples but could not be identified with GC-qMS. 相似文献
76.
Dr. Benjamin Zagiel Dr. Taleen Peker Dr. Rodrigue Marquant Guillaume Cazals Gabrielle Webb Dr. Emeric Miclet Dr. Claudia Bich Dr. Emmanuelle Sachon Dr. Roba Moumné 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(36):e202200454
An efficient strategy for the synthesis of large libraries of conformationally defined peptides is reported, using dynamic combinatorial chemistry as a tool to graft amino acid side chains on a well-ordered 3D (3-dimension) peptide backbone. Combining rationally designed scaffolds with combinatorial side chains selection represents an alternative method to access peptide libraries for structures that are not genetically encodable. This method would allow a breakthrough for the discovery of protein mimetic for unconventional targets for which little is known. 相似文献
77.
Nodet G Poggi L Abergel D Gourmala C Dong D Zhang Y Mallet JM Bodenhausen G 《Journal of the American Chemical Society》2007,129(29):9080-9085
The Lewis X (LeX) determinant, a trisaccharide with the carbohydrate sequence Galbeta(1-->4)[Fucalpha(1-->3)]GlcNAcbeta, is believed to be responsible for Ca2+-mediated cell-cell interactions. In partly oriented phases composed of mixtures of penta(ethyleneglycol)monododecyl ether HO(CH2CH2O)5C12H25 and n-hexanol in the presence of Ca2+ ions, the variation of the residual dipolar couplings 1DCH of various CiHi vectors in LeX as a function of the concentration of the trisaccharide demonstrates the existence of very weak LeX-Ca2+-LeX complexes in solution. Synthetic 3-, 4-, and 6-deoxy-LeX variants were also shown to form complexes in the presence of calcium ions, despite the replacement of one of their hydroxyl groups by hydrogen atoms. This is the first direct observation in solution of a calcium-mediated interaction between LeX molecules. 相似文献
78.
Guotao Sun Yao Xie Yuxin Wang Gabrielle A. Mandl Steven L. Maurizio Prof. Hongjie Zhang Prof. Xavier Ottenwaelder Prof. John A. Capobianco Prof. Lining Sun 《Angewandte Chemie (International ed. in English)》2023,62(24):e202304591
Lanthanide upconversion luminescence in nanoparticles has prompted continuous breakthroughs in information storage, temperature sensing, and biomedical applications, among others. Achieving upconversion luminescence at the molecular scale is still a critical challenge in modern chemistry. In this work, we explored the upconversion luminescence of solution dispersions of co-crystals composed of discrete mononuclear Yb(DBM)3Bpy and Eu(DBM)3Bpy complexes (DBM: dibenzoylmethane, Bpy: 2,2′-bipyridine). The 613 nm emission of Eu3+ was observed under excitation of Yb3+ at 980 nm. From the series of molecular assemblies studied, the most intense luminescence was obtained for a 1 : 1 molar ratio of Yb3+ : Eu3+, resulting in a high quantum yield of 0.67 % at 2.1 W cm−2. The structure and energy transfer mechanism of the assemblies were fully characterized. This is the first example of an Eu3+-based upconverting system composed of two discrete mononuclear lanthanide complexes present as co-crystals in non-deuterated solution. 相似文献
79.
Dr. Angelo Frei Dr. A. Paden King Gabrielle J. Lowe Dr. Amy K. Cain Dr. Francesca L. Short Hue Dinh Dr. Alysha G. Elliott Dr. Johannes Zuegg Prof. Justin J. Wilson Assoc. Prof. Mark A. T. Blaskovich 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(6):2021-2029
Resistance to currently available antifungal drugs has quietly been on the rise but overshadowed by the alarming spread of antibacterial resistance. There is a striking lack of attention to the threat of drug-resistant fungal infections, with only a handful of new drugs currently in development. Given that metal complexes have proven to be useful new chemotypes in the fight against diseases such as cancer, malaria, and bacterial infections, it is reasonable to explore their possible utility in treating fungal infections. Herein we report a series of cobalt(III) Schiff base complexes with broad-spectrum antifungal activity. Some of these complexes show minimum inhibitory concentrations (MIC) in the low micro- to nanomolar range against a series of Candida and Cryptococcus yeasts. Additionally, we demonstrate that these compounds show no cytotoxicity against both bacterial and human cells. Finally, we report the first in vivo toxicity data on these compounds in Galleria mellonella, showing that doses as high as 266 mg kg−1 are tolerated without adverse effects, paving the way for further in vivo studies of these complexes. 相似文献
80.
Phillip Hamer Gabrielle Bourret‐Sicotte George Martins Alison Wenham Ruy S. Bonilla Peter Wilshaw 《固体物理学:研究快报》2017,11(5)
Palladium membranes have been used for decades for the separation of hydrogen from other gasses. In this letter the use of thin palladium leaves to act as sources of atomic hydrogen for silicon samples is explored. It has been assumed in the past that although hydrogen diffuses through palladium in atomic form, the atoms recombine to form molecular hydrogen at the surface. In this letter it is shown that hydrogen supplied to one surface of a palladium leaf can result in atomic hydrogen being released from the opposite surface at low pressure. This is demonstrated through the use of a palladium leaf in a direct plasma system which allows for atomic hydrogen to be supplied to a sample while avoiding exposure to UV radiation from the plasma and high energy charged particles. This method is shown to provide significant atomic hydrogen to silicon samples and improve passivation of silicon surfaces. Method of Shielded Hydrogen Passivation: Schematic of direct plasma chamber with a shield inserted between the plasma and the silicon sample. 相似文献