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81.
82.
Pierre Bonami Lorenz T. Biegler Andrew R. Conn Grard Cornujols Ignacio E. Grossmann Carl D. Laird Jon Lee Andrea Lodi Franois Margot Nicolas Sawaya Andreas Wchter 《Discrete Optimization》2008,5(2):186-204
This paper is motivated by the fact that mixed integer nonlinear programming is an important and difficult area for which there is a need for developing new methods and software for solving large-scale problems. Moreover, both fundamental building blocks, namely mixed integer linear programming and nonlinear programming, have seen considerable and steady progress in recent years. Wishing to exploit expertise in these areas as well as on previous work in mixed integer nonlinear programming, this work represents the first step in an ongoing and ambitious project within an open-source environment. COIN-OR is our chosen environment for the development of the optimization software. A class of hybrid algorithms, of which branch-and-bound and polyhedral outer approximation are the two extreme cases, are proposed and implemented. Computational results that demonstrate the effectiveness of this framework are reported. Both the library of mixed integer nonlinear problems that exhibit convex continuous relaxations, on which the experiments are carried out, and a version of the software used are publicly available. 相似文献
83.
84.
José Gustavo Ávila-Zárraga Ignacio Pérez Erick Beristain Irma Gavilan Moises Romero 《合成通讯》2017,47(4):364-367
Several new 6-(alkylamine)-6H-dibenz[c,e][1,2]oxaphosphinine-6-oxides were prepared through a one-pot reaction, starting with 2-phenylphenol, phosphorus trichloride, and a Zn catalyst, to form 6-chloro-6H-dibenz[c,e][1,2]oxaphosphine. The alkylamine derivatives were subsequently prepared through a nucleophilic substitution reaction involving aliphatic amines and H2O2 oxidation under soft conditions. This method has the advantages that it is a one-pot synthesis, does not require an inert atmosphere, and involves in situ catalyst formation. 相似文献
85.
In situ PM‐IRRAS studies of organothiols and organosilane monolayers–ZnO interfaces at high water activities
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Boray Torun Ignacio Giner Guido Grundmeier Ozlem Ozcan 《Surface and interface analysis : SIA》2017,49(1):71-74
In situ photoelastic‐modulated Fourier transform infrared reflection absorption spectroscopy has been applied for the investigation of interfacial stability of organothiol and organosilane monolayer films on nanocrystalline zinc oxide thin films. It has been shown that for octadecyltriethoxysilane films, exposure to high water activities results in physisorption of water in the cross‐linked film. This high water activity at the interface leads to a reversible wet de‐adhesion of the interfacial silanol groups from the ZnO surface. However, the organothiol seems to form a denser monolayer and a stable by S–Zn bond that is resistant to the competition with adsorbed water. The reversible attachment for cross‐linked organosilanol films has been demonstrated for the first time by means of an in situ spectroscopic method on model ZnO surfaces. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
86.
Computerized Developments in Design,Generation, Simulation of Meshing,and Stress Analysis of Gear Drives 总被引:4,自引:0,他引:4
Faydor?L.?Litvin Daniele?Vecchiato Eugene?Gurovich Alfonso?FuentesEmail author Ignacio?Gonzalez-Perez Kenichi?Hayasaka Kenji?Yukishima 《Meccanica》2005,40(3):291-323
The paper represents new computerized developments in design, generation, simulation of meshing, and stress analysis of gear drives. The main contents of the paper are: (i) application of a predesigned parabolic function of transmission errors for reduction of noise, (ii) computerized simulation of noise caused by transmission errors, (iii) modification of the basic algorithm of tooth contact analysis, and (iv) application of approaches developed for enhanced design and simulation of meshing of the following gear drives: (a) spiral bevel gear drives, (b) face-gear drives (including an approach for grinding), and (c) modified helical gear drives. The developed theory is illustrated with numerical examples. 相似文献
87.
Ignacio Alfonso Dr. Miriam Bru Dr. M. Isabel Burguete Dr. Eduardo García‐Verdugo Dr. Santiago V. Luis Prof. Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(4):1246-1255
The self‐assembling abilities of several pseudopeptidic macrocycles have been thoroughly studied both in the solid (SEM, TEM, FTIR) and in solution (NMR, UV, CD, FTIR) states. Detailed microscopy revealed large differences in the morphology of the self‐assembling micro/nanostructures depending on the macrocyclic chemical structures. Self‐assembly was triggered by the presence of additional methylene groups or by changing from para to meta geometry of the aromatic phenylene backbone moiety. More interestingly, the nature of the side chain also plays a fundamental role in some of the obtained nanostructures, thus producing structures from long fibers to hollow spheres. These nanostructures were obtained in different solvents and on different surfaces, thus implying that the chemical information for the self‐assembly is contained in the molecular structure. Dilution NMR studies (chemical shift and self‐diffusion rates) suggest the formation of incipient aggregates in solution by a combination of hydrogen‐bonding and π–π interactions, thus implicating amide and aryl groups, respectively. Electronic spectroscopy further supports the π–π interactions because the compounds that lead to fibers show large hypochromic shifts in the UV spectra. Moreover, the fiber‐forming macrocycles also showed a more intense CD signature. The hydrogen‐bonding interactions within the nanostructures were also characterized by attenuated total‐reflectance FTIR spectroscopy, which allowed us to monitor the complete transition from the solution to the dried nanostructure. Overall, we concluded that the self‐assembly of this family of pseudopeptidic macrocycles is dictated by a synergic action of hydrogen‐bonding and π–π interactions. The feasibility and geometrical disposition of these interactions finally render a hierarchical organization, which has been rationalized with a proposal of a model. The understanding of the process at the molecular level has allowed us to prepare hybrid soft materials. 相似文献
88.
Pedersen CM Figueroa-Perez I Boruwa J Lindner B Ulmer AJ Zähringer U Schmidt RR 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(42):12627-12641
Streptococcus pneumoniae LTA is a highly complex glycophospholipid that consists of nine carbohydrate residues: three glucose, two galactosamine and two 2‐acetamino‐4‐amino‐2,4,6‐trideoxygalactose (AATDgal) residues that are each differently linked, one ribitol and one diacylated glycerol (DAG) residue. Suitable building blocks for the glucose and the AATDgal residues were designed and their synthesis is described in this paper. These building blocks permitted the successful synthesis of the core structure Glcβ(1‐3)AATDgalβ(1‐3)Glcα(1‐O)DAG in a suitably protected form for further chain extension ( 1 b , 1 c ) and as unprotected glycolipid ( 1 a ) that was employed in biological studies. These studies revealed that 1 a as well as 1 lead to interleukin‐8 release, however not via TLR2 or TLR4 as receptor. 相似文献
89.
The Newman-Kwart thermal rearrangement of two 2,4-disubstituted O-arylthiocarbamates, prepared from the corresponding phenols, is reported. Clean conversion to the S-arylthiocarbamates in high yields was observed. The rearrangement appears to be facilitated by the presence of electron-withdrawing substituents in the 2- and 4-positions of the aromatic ring. 相似文献
90.
Javier A. Cabeza Prof. Ignacio del Río Prof. Enrique Pérez‐Carreño Prof. Vanessa Pruneda 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(18):5425-5436
The cationic cluster complexes [Ru3(μ‐H)(μ‐κ2N,C‐L1 Me)(CO)10]+ ( 1 +; HL1 Me=N‐methylpyrazinium), [Ru3(μ‐H)(μ‐κ2N,C‐L2 Me)(CO)10]+ ( 2 +; HL2 Me=N‐methylquinoxalinium), and [Ru3(μ‐H)(μ‐κ2‐N,C‐L3 Me)(CO)10]+ ( 3 +; HL3 Me=N‐methyl‐1,5‐naphthyridinium), which contain cationic N‐heterocyclic ligands, undergo one‐electron reduction processes to become short lived, ligand‐centered, trinuclear, radical species ( 1 – 3 ) that end in the formation of an intermolecular C? C bond between the ligands of two such radicals, thus leading to neutral hexanuclear derivatives. These dimerization processes are selective, in the sense that they only occur through the exo face of the bridging ligands of trinuclear enantiomers of the same configuration, as they only afford hexanuclear dimers with rac structures (C2 symmetry). The following are the dimeric products that have been isolated by using cobaltocene as reducing agent: [Ru6(μ‐H)2{μ6‐κ4N2,C2‐(L1 Me)2}(CO)18] ( 5 ; from 1 +), [Ru6(μ‐H)2{μ6‐κ4N2,C2‐(L2 Me)2}(CO)18] ( 6 ; from 2 +), and [Ru6(μ‐H)2{μ4‐κ8N2,C6‐(L3 Me)2}(CO)18] ( 7 ; from 3 +). The structures of the final hexanuclear products depend on the N‐heterocyclic ligand attached to the starting materials. Thus, although both trinuclear subunits of 5 and 6 are face‐capped by their bridging ligands, the coordination mode of the ligand of 5 is different from that of the ligand of 6 . The trinuclear subunits of 7 are edge‐bridged by its bridging ligand. In the presence of moisture, the reduction of 3 + with cobaltocene also affords a trinuclear derivative, [Ru3(μ‐H)(μ‐κ2N,C‐L3′ Me)(CO)10] ( 8 ), whose bridging ligand (L3′ Me) results from the formal substitution of an oxygen atom for the hydrogen atom (as a proton) that in 3 + is attached to the C6 carbon atom of its heterocyclic ligand. The results have been rationalized with the help of electrochemical measurements and DFT calculations, which have also shed light on the nature of the odd‐electron species, 1 – 3 , and on the regioselectivity of their dimerization processes. It seems that the sort of coupling reactions described herein requires cationic complexes with ligand‐based LUMOs. 相似文献