Improved second-order hyperbolic residual-distribution scheme and its extension to third-order on arbitrary triangular grids

2015 ◽  
Vol 300 ◽  
pp. 455-491 ◽  
Author(s):  
Alireza Mazaheri ◽  
Hiroaki Nishikawa
2018 ◽  
Author(s):  
Sandeep K. Reddy ◽  
Raphael Thiraux ◽  
Bethany A. Wellen Rudd ◽  
Lu Lin ◽  
Tehseen Adel ◽  
...  

Vibrational sum-frequency generation (vSFG) spectroscopy is used to determine the molecular structure of water at the interface of palmitic acid monolayers. Both measured and calculated spectra display speci c features due to third-order contributions to the vSFG response which are associated with nite interfacial electric potentials. We demonstrate that theoretical modeling enables to separate the third-order contributions, thus allowing for a systematic analysis of the strictly surface-sensitive, second-order component of the vSFG response. This study provides fundamental, molecular-level insights into the interfacial structure of water in a neutral surfactant system with relevance to single layer bio-membranes and environmentally relevant sea-spray aerosols. These results emphasize the key role that computer simulations can play in interpreting vSFG spectra and revealing microscopic details of water at complex interfaces, which can be difficult to extract from experiments due to the mixing of second-order, surface-sensitive and third-order, bulk-dependent contributions to the vSFG response.


2009 ◽  
Vol 74 (1) ◽  
pp. 43-55 ◽  
Author(s):  
Dennis N. Kevill ◽  
Byoung-Chun Park ◽  
Jin Burm Kyong

The kinetics of nucleophilic substitution reactions of 1-(phenoxycarbonyl)pyridinium ions, prepared with the essentially non-nucleophilic/non-basic fluoroborate as the counterion, have been studied using up to 1.60 M methanol in acetonitrile as solvent and under solvolytic conditions in 2,2,2-trifluoroethan-1-ol (TFE) and its mixtures with water. Under the non- solvolytic conditions, the parent and three pyridine-ring-substituted derivatives were studied. Both second-order (first-order in methanol) and third-order (second-order in methanol) kinetic contributions were observed. In the solvolysis studies, since solvent ionizing power values were almost constant over the range of aqueous TFE studied, a Grunwald–Winstein equation treatment of the specific rates of solvolysis for the parent and the 4-methoxy derivative could be carried out in terms of variations in solvent nucleophilicity, and an appreciable sensitivity to changes in solvent nucleophilicity was found.


1993 ◽  
Vol 71 (4) ◽  
pp. 523-532 ◽  
Author(s):  
Joanna Fraser ◽  
Eric G. Kokko

The initial stages of panicle, spikelet, and floret development in field-grown 'Kay' orchardgrass were examined using scanning electron microscopy. Spikelets arose from a complex multilevelled sequence of initiation from branch apices. Spikelets developed indirectly in a two-tiered progression: (i) an acropetal and basipetal sequence of first order, second-order, and third-order inflorescence apices, and (ii) an acropetal development within subclusters of higher-order lateral branch inflorescence apices. The panicle had the unique feature of dorsiventrality as well as bilateral symmetry. The basal apex from first-order, second-order, or third-order apices developed on the same side of the main axis as the first-order apex. The two glumes subtending each spikelet primordium developed alternately and acropetally. Development and initiation of florets within spikelets was basipetal within the panicle, basipetal within clusters and subclusters of spikelets on lateral branches, and acropetal within spikelets. Within florets, paleas developed later than lemmas. Key words: Dactylis glomerata, cocksfoot, scanning electron microscopy, development, panicle.


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