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11.
Koji Yoshida Nobutaka Yamamoto Shinya Hosokawa Alfred Q.R. Baron Toshio Yamaguchi 《Chemical physics letters》2007,440(4-6):210-214
Inelastic X-ray scattering experiments have been performed on methanol as a function of density from ambient to the supercritical state. Positive dispersion of the sound velocity, as compared to the hydrodynamic values, is 50% in the ambient condition and decreases to zero at 0.50 g cm−3 over the momentum transfer Q = 1–10 nm−1 with lowering density; however, it increases again with a further decrease in density down to 0.20 g cm−3in the supercritical state only in the Q-range above 5 nm−1. These results have been interpreted as the formation of small oligomers in the low-density supercritical methanol. 相似文献
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Fontana José D. Almeida Eduardo R. A. Baron Madalena Guimaraes Manoel F. Deschamps Francisco C. Schwartsmann Gllberto Cervi Armando C. Zanette Flávio Vilegas Janete LanÇas Fernando M. 《Applied biochemistry and biotechnology》1994,(1):295-313
The acetogenins are strongly bioactive natural compounds present in the bark, roots, leaves, and seeds of manyAnnonaceae plants. They are modified fatty acids and their cytotoxicities have been determined for different biological models including
the in vitro growth inhibition of several human cancer cell lines.
Very low acetogenin yield (< 0.1 g%) has been found previously in native phytobiomass, and we have now investigated the nonpredatory
exploitation of the seeds as acetogenin sources characterizing the seed triacylglycerols (dominant fraction; > 90% of the
whole lipid extracts) as potential valuable by-products. 相似文献
15.
Riccardo Baron Daniel Trzesniak Alex H de Vries Andreas Elsener Siewert J Marrink Wilfred F van Gunsteren 《Chemphyschem》2007,8(3):452-461
Thermodynamic data are often used to calibrate or test amomic-level (AL) force fields for molecular dynamics (MD) simulations. In contrast, the majority of coarse-grained (CG) force fields do not rely extensively on thermodynamic quantities. Recently, a CG force field for lipids, hydrocarbons, ions, and water, in which approximately four non-hydrogen atoms are mapped onto one interaction site, has been proposed and applied to study various aspects of lipid systems. To date, no extensive investigation of its capability to describe salvation thermodynamics has been undertaken. In the present study, a detailed picture of vaporization, solvation, and phase-partitioning thermodynamics for liquid hydrocarbons and water was obtained at CG and AL resolutions, in order to compare the two types or models and evaluate their ability to describe thermodynamic properties in the temperature range between 263 and 343 K. Both CG and AL models capture the experimental dependence of the thermodynamic properties on the temperature, albeit a systematically weaker dependence is found for the CG model. Moreover, deviations are found for solvation thermodynamics and for the corresponding enthalpy-entropy compensation for the CG model. Particularly water/oil repulsion seems to be overestimated. However, the results suggest that the thermodynamic properties considered should be reproducible by a CG model provided it is reparametrized on the basis of these liquid-phase properties. 相似文献
16.
Fuzzy identification of cutting acoustic emission with extended subtractive cluster analysis 总被引:1,自引:0,他引:1
This paper presents fuzzy acoustic emission identification in high precision hard turning process based on extended subtractive
cluster analysis combined with the least-square estimation method. The fuzzy identification method provides a simple way to
arrive at a definite conclusion based upon the information obtained with the difficulty in understanding the exact physics
of the machining process. The experimental results prove that the proposed method is efficient and feasible. 相似文献
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Chemical depth profiling and 3D reconstruction of III–V heterostructures selectively grown on non‐planar Si substrates by MOCVD
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V. Gorbenko M. Veillerot A. Grenier G. Audoit W. Hourani E. Martinez R. Cipro M. Martin S. David X. Bao F. Bassani T. Baron J.‐P. Barnes 《固体物理学:研究快报》2015,9(3):202-205
The chemical characterization of novel 3D architectures with nanometre‐scale dimensions is extremely challenging. The chemical composition of InGaAs/AlAs quantum wells selectively grown in SiO2 trenches, 100–300 nm wide, is studied. Combining high lateral resolution 3D ToF‐SIMS analysis and Auger measurements, the chemical composition of individual trenches was obtained confirming the uniformity of these III–V heterostructures. These results correlate well with an average approach using SIMS depth profiling. The effects of ion beam orientation on the surface topography of confined structures were highlighted. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim) 相似文献
19.
E. A. Nicol J. Y. Baron J. Mirza J. J. Leitch Y. Choi J. Lipkowski 《Journal of Solid State Electrochemistry》2014,18(5):1469-1484
Complementary electrochemical and spectroscopic techniques were used to characterize the behavior and composition of the passive layer formed at the gold surface in a thiosulfate electrolyte in the presence of cupric ions. Raman studies of three different cationic (calcium, ammonium, and sodium) thiosulfate leaching solutions revealed that the concentrations of thiosulfate, trithionate, sulfate, and tetrathionate remained constant in the bulk solution over a 3-h time period. The initial leaching current densities of these three systems were identical; however, significant differences in the open circuit potentials of these systems were observed. To provide additional information about the nature of the passive layer, gold nanorod array electrodes were fabricated and employed as substrates for studying the species present at the gold–thiosulfate interface using surface-enhanced Raman spectroscopy (SERS). The composition and behavior of the passive layer at the gold–thiosulfate interface greatly differed from those of the bulk solutions. The passive layer consisted primarily of elemental sulfur and sulfide-like species, with thiosulfate and its oxidation products, such as tri- and tetrathionates, as minority components. The nature of the cation (calcium, sodium, or ammonium) of the thiosulfate salt showed no significant effect on the composition of the passive layer at leaching times longer than 100 min. In addition, the presence of cupric ions also had no significant effect on the formation of the passive layer. However, copper is a much better oxidant than oxygen in gold–thiosulfate leaching reactions. 相似文献
20.
M. Häser R. Ahlrichs H. P. Baron P. Weis H. Horn 《Theoretical chemistry accounts》1992,83(5-6):455-470
Summary The ab initio SCF computation of second-order properties of large molecules (with 50 atoms or more) on workstation computers is demonstrated for static dipole polarizabilities and nuclear magneting shieldings. The magnetic shieldings are calculated on the basis of gauge including atomic orbitals (GIAO). Algorithmic advances (semi-direct algorithms with efficient integral pre-screening, and use of a quadratically convergent functional for the polarizabilities) are presented together with an illustrative application to the fullerenes C60 and C70. 相似文献