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71.
In this paper, we describe a numerical model to simulate the evolution in time of the hydrodynamics of water storage tanks, with particular emphasis on the time evolution of chlorine concentration. The mathematical model contains several ingredients particularly designed for this problem, namely, a boundary condition to model falling jets on free surfaces, an arbitrary Lagrangian–Eulerian formulation to account for the motion of the free surface because of demand and supply of water, and a coupling of the hydrodynamics with a convection–diffusion–reaction equation modeling the time evolution of chlorine. From the numerical point of view, the equations resulting from the mathematical model are approximated using a finite element formulation, with linear continuous interpolations on tetrahedra for all the unknowns. To make it possible, and also to be able to deal with convection‐dominated flows, a stabilized formulation is used. In order to capture the sharp gradients present in the chlorine concentration, particularly near the injection zone, a discontinuity capturing technique is employed. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
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Carlos Camacho‐Camacho Irma Rojas‐Oviedo Ariadna Garza‐Ortiz Rubén Alfredo Toscano Luis Sánchez‐Sánchez Jorge Cardenas Hugo López‐Muñoz 《应用有机金属化学》2016,30(4):199-207
The synthesis in one‐pot reactions and structural characterization of six new tri‐n‐butyltin(IV) derivatives of Schiff bases are reported. The compounds are derived from a condensation reaction between l ‐alanine, l ‐valine, l ‐isoleucine, l ‐methionine, l ‐phenylalanine or l ‐tryptophan and 3,5‐di‐tert‐butyl‐2‐hydroxybenzaldehyde. Characterization was completed using elemental analysis, infrared spectroscopy, mass spectrometry, one‐ and two‐dimensional solution NMR (1H, 13C and 119Sn) as well as solid‐state 119Sn NMR. In addition, the crystal structures of three of the compounds were confirmed using single‐crystal X‐ray diffraction. Although five‐coordinated and polymeric in the solid state, the tin compounds are four‐coordinated and monomeric in solution. The coordination environment around the triorganotin units comprises three carbon atoms and two oxygen atoms from two ligands in a trigonal bipyramidal geometry. The anti‐proliferative effect of these compounds on the cervical carcinoma cell lines HeLa, CaSki and ViBo was screened in vitro, the compounds showing cytotoxic activity against all three strains and null or low cytotoxic activity (necrotic) as well. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
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Two new 4‐hydroxyisoflavanes, cordifoliflavanes A and B (1 and 2), were isolated from the roots of Codonopsis cordifolioidea. Their structures were elucidated by spectroscopic methods, including extensive 1D‐ and 2D‐NMR techniques. Compounds 1 and 2 were tested for their anti‐HIV‐1 activities and anti‐tobacco mosaic virus activities. The results showed that compounds 1 and 2 have modest anti‐HIV‐1 activities and anti‐tobacco mosaic virus activities, respectively. 相似文献
76.
Ren Y Acuña UM Jiménez F García R Mejía M Chai H Gallucci JC Farnsworth NR Soejarto DD Carcache de Blanco EJ Kinghorn AD 《Tetrahedron》2012,68(12):2671-2678
Six new (1-6) and eight known germacranolide-type sesquiterpene lactones, along with several known phenylpropanol coumarates and methylated flavonoids, were isolated from the leaves of Piptocoma rufescens, collected in the Dominican Republic. The new compounds were identified by analysis of their spectroscopic data, with the molecular structure of 3 being established by single-crystal X-ray diffraction. The absolute configurations of the sesquiterpene lactones isolated were determined from their CD and NOESY NMR spectra, together with the analysis of Mosher ester reactions. Bioassay screening results showed the majority of the sesquiterpene lactones isolated (1-13) to be highly cytotoxic toward the HT-29 human colon cancer cell line, with the most potent compound being 15-deoxygoyazensolide (10, IC(50), 0.26 μM). In addition, several of the sesquiterpene lactones exhibited NF-κB (p65) inhibitory activity. 相似文献
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New strategy was developed for the preparation of the photoresponsive polymers containing azo-chromophores as side-groups from the active chlorine atoms of polyvinyl chloride (PVC). The anilinated polyvinyl chloride precursors, anilinated polyvinyl chloride (PVC-An) and o-chloroanilinated polyvinyl chloride (PVC-oClAn), synthesized chemically by reacting PVC with sodium aniline (o-chloroaniline) salt. Then the two novel PVC-based polymers functionalized with azo-chromophores (PVC-AZ-An and PVC-o-AZ-NP) were synthesized via the azo-coupling reactions of the anilinated polyvinyl chloride precursors (PVC-An and PVC-oClAn) with the diazonium salts of aniline and alpha naphthylamine, respectively. The structures of polymers were confirmed by FTIR and 1H–NMR. The UV-Vis spectra of the obtained polymer in THF solution showed that the π ?π ? absorption band of PVC-o-AZ-NP shifted to longer wavelength (red-shifted) due to the influence of auxochrome (-Cl) compared to the π ?π ? absorption band of PVC-AZ-An. 相似文献
80.
Abstract A new Monte Carlo sampling scheme, namely High Directional Monte Carlo procedure, is used to obtain the global energy minimum conformations of polypeptides such as enkephalin and melittin. The resultant structures of enkephalin and melittin agree well with previous results of theoretical and experimental studies. Particularly, it is shown that some important parts in the conformation, such as the hinge region that principally determines the tertiary structure of proteins, are correctly described by the new method. The resultant structures are compared with those of other works and their stereoscopic views are shown. 相似文献