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111.
Laurent François Joël Dupays Dmitry Davidenko Marc Massot 《Combustion Theory and Modelling》2020,24(5):775-809
We investigate a model of solid propellant combustion involving surface pyrolysis coupled to finite activation energy gas-phase combustion. Existence and uniqueness of a travelling wave solution are established by extending dynamical system tools classically used for premixed flames, dealing with the additional difficulty arising from the surface regression and pyrolysis. An efficient shooting method allows to solve the problem in phase space without resorting to space discretisation nor fixed-point Newton iterations. The results are compared to solutions from a CFD code developed at ONERA, assessing the efficiency and potential of the method, and the impact of the modelling assumptions is evaluated through parametric studies. 相似文献
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Dr. Vadim B. Krylov Dr. Alexey G. Gerbst Dmitry A. Argunov Dr. Andrey S. Dmitrenok Prof. Dr. Alexander S. Shashkov Prof. Dr. Zbigniew Kaczynski Prof. Dr. Johannes Huebner Prof. Dr. Otto Holst Prof. Dr. Nikolay E. Nifantiev 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(4):1749-1754
Enterococcus faecalis is one of most important nosocomial and often multi‐antibiotic resistant pathogens responsible for infections that are difficult to treat. Previously, a cell‐wall polysaccharide termed diheteroglycan (DHG) was isolated and characterized as a promising vaccine candidate. However, the configuration of its lactic acid (LA) residue attached to the galactofuranoside unit was not assessed, although it influences conformation of DHG chain in terms of biological recognition and immune evasion. This study proves the R configuration of the LA residue by means of chemical analysis, investigation of intramolecular NMR nuclear Overhauser effects and molecular dynamics simulations of native DHG and corresponding R and S models, which were obtained by using pyranoside‐into‐furanoside rearrangement. As alternative treatment and prevention strategies for E. faecalis are desperately needed, this discovery may offer the prospect of a synthetic vaccine to actively immunize patients at risk. 相似文献
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Dr. Alexey A. Mikhaylov Dr. Alexander G. Medvedev Dr. Andrei V. Churakov Dmitry A. Grishanov Dr. Petr V. Prikhodchenko Prof. Dr. Ovadia Lev 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(9):2980-2986
Tellurium–peroxo complexes in aqueous solutions have never been reported. In this work, ammonium peroxotellurates (NH4)4Te2(μ‐OO)2(μ‐O)O4(OH)2 ( 1 ) and (NH4)5Te2(μ‐OO)2(μ‐O)O5(OH)?1.28 H2O?0.72 H2O2 ( 2 ) were isolated from 5 % hydrogen peroxide aqueous solutions of ammonium tellurate and characterized by single‐crystal and powder X‐ray diffraction analysis, by Raman spectroscopy and thermal analysis. The crystal structure of 1 comprises ammonium cations and a symmetric binuclear peroxotellurate anion [Te2(μ‐OO)2(μ‐O)O4(OH)2]4?. The structure of 2 consists of an unsymmetrical [Te2(μ‐OO)2(μ‐O)O5(OH)]5? anion, ammonium cations, hydrogen peroxide, and water. Peroxotellurate anions in both 1 and 2 contain a binuclear Te2(μ‐OO)2(μ‐O) fragment with one μ‐oxo‐ and two μ‐peroxo bridging groups. 125Te NMR spectroscopic analysis shows that the peroxo bridged bitellurate anions are the dominant species in solution, with 3–40 %wt H2O2 and for pH values above 9. DFT calculations of the peroxotellurate anion confirm its higher thermodynamic stability compared with those of the oxotellurate analogues. This is the first direct evidence for tellurium–peroxide coordination in any aqueous system and the first report of inorganic tellurium–peroxo complexes. General features common to all reported p‐block element peroxides could be discerned by the characterization of aqueous and crystalline peroxotellurates. 相似文献
116.
Nadezhda S. Temnyakova Dmitry A. Vasilenko Mstislav I. Lavrov Dmitry S. Karlov Yuri K. Grishin Vladimir L. Zamoyski Vladimir V. Grigoriev Elena B. Averina Vladimir A. Palyulin 《Mendeleev Communications》2021,31(2):219-220
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Alexander A. Bredikhin Zemfira A. Bredikhina Alexey V. Kurenkov Dmitry B. Krivolapov 《Tetrahedron: Asymmetry》2017,28(3):442-446
Racemic 3-(4-indolyloxy)-1,2-propanediol 2 has been effectively resolved into (S)- and (R)-enantiomers by a preferential crystallization procedure. Non-racemic (S)-2 was converted into (S)-4-(2,3-epoxypropoxy)-1H-indole (S)-4 via a Mitsunobu reaction and then into (S)-pindolol (S)-1. The crystalline (S)-1 was studied by single crystal X-ray diffraction. A large number of symmetry independent molecules (Z′ = 6) led to a weakening of the system of strong intermolecular hydrogen bonds, which combined with a loose packing (PI = 64.6%), may be the cause of the abnormally low melting point of (S)-1 as compared with rac-1. 相似文献
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