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131.
Muchová E Gladich I Picaud S Hoang PN Roeselová M 《The journal of physical chemistry. A》2011,115(23):5973-5982
We use molecular dynamics simulations to determine the melting point of ice I(h) for the polarizable POL3 water force field (Dang, L. X. J. Chem. Phys.1992, 97, 2659). Simulations are performed on a slab of ice I(h) with two free surfaces at several different temperatures. The analysis of the time evolution of the total energy in the course of the simulations at the set of temperatures yields the melting point of the POL3 model to be T(m) = 180 ± 10 K. Moreover, the results of the simulations show that the degree of hydrogen-bond disorder occurring in the bulk of POL3 ice is larger (at the corresponding degree of undercooling) than in ice modeled by nonpolarizable water models. These results demonstrate that the POL3 water force field is rather a poor model for studying ice and ice-liquid or ice-vapor interfaces. While a number of polarizable water models have been developed over the past years, little is known about their performance in simulations of supercooled water and ice. This study thus highlights the need for testing of the existing polarizable water models over a broad range of temperatures, pressures, and phases, and developing a new polarizable water force field, reliable over larger areas of the phase diagram. 相似文献
132.
Clair S Ourdjini O Abel M Porte L 《Chemical communications (Cambridge, England)》2011,47(28):8028-8030
Control on the formation of a two-dimensional polymer could be achieved in two different ways. Manipulation with the tip of a scanning tunneling microscope allowed for assigning the localization of the polymerization reaction. Additionally, electron irradiation could accelerate greatly the reaction kinetics. 相似文献
133.
Yoboué A Susset A Tougerti A Gallego D Ramani SV Kalyanikar M Dolzhnikov DS Wubshet SG Wang Y Cristol S Briois V La Fontaine C Gauvin RM Paul JF Berrier E 《Chemical communications (Cambridge, England)》2011,47(14):4285-4287
Heterogeneous Re/SiO(2) catalysts prepared using a one pot sol-gel synthesis were found to display high activity in the direct, selective methanol conversion to methylal, which is correlated to an unprecedented rhenium oxide structure. 相似文献
134.
135.
Mijovilovich A Hamman S Thomas F de Groot FM Weckhuysen BM 《Physical chemistry chemical physics : PCCP》2011,13(13):5600-5604
X-ray Emission Spectroscopy (XES) crossover peaks were shown to be sensitive to the protonation state of solvent molecules in the Zn protein carbonic anhydrase and its model compounds. Here we extend such studies to galactose oxidase models i.e. Cu(ii) open d-shell systems, illustrating that XES combined with FEFF8 simulations reflect changes in the protonation state of the phenolate ligand for the copper center. 相似文献
136.
The essential oil (EO) of M. aquatica L. growing wild in Corsica was isolated by dry vapor distillation and submitted to combined analysis by column chromatography over silica gel, GC(RI), GC-MS and 13C NMR spectroscopy. The composition was dominated byoxygenated monoterpenes and characterized by the occurrence of menthofuran (50.7%) as the major component. In parallel, seven laboratory-distilled oil samples isolated from individual plants collected in Corsica were analyzed by GC(RI) and 13C NMR spectroscopy. Onlyquantitative differences were observed between the samples. Beside the usual terpenes, various p-menthane lactones (mintlactone, isomintlactone, hydroxymintlactone, menthofurolactone and epimenthofurolactone) have been identified in all the oil samples. 相似文献
137.
138.
We show that the complexity of a parabolic or conic spline approximating a sufficiently smooth curve with non-vanishing curvature
to within Hausdorff distance ɛ is c
1ɛ−1/4 + O(1), if the spline consists of parabolic arcs, and c
2ɛ−1/5 + O(1), if it is composed of general conic arcs of varying type. The constants c
1 and c
2 are expressed in the Euclidean and affine curvature of the curve. We also show that the Hausdorff distance between a curve
and an optimal conic arc tangent at its endpoints is increasing with its arc length, provided the affine curvature along the
arc is monotone. This property yields a simple bisection algorithm for the computation of an optimal parabolic or conic spline.
The research of SG and GV was partially supported by grant 6413 of the European Commission to the IST-2002 FET-Open project
Algorithms for Complex Shapes in the Sixth Framework Program. 相似文献
139.
Sylvain Damour 《manuscripta mathematica》2002,109(2):203-222
Let f : M → M′ be a smooth CR mapping between a generic real analytic submanifold M ⊂ ℂ
n
, n > 1, and a real analytic subset M′ ⊂ ℂ
n′
. We prove that if M is minimal and if M′ does not contain any complex curves, then f is analytic on a dense open subset of M. More generally, we establish an upper estimate of the partial analyticity of f, which depends on the maximal dimension of local holomorphic foliations contained in M
′
.
Received: 7 August 2001
Mathematics Subject Classification (2000): 32V25, 32V40, 32H99 相似文献
140.
Sylvain Rodriguez Jean-Luc Wolfender Kurt Hostettmann Gendaramyn Odontuya Ondognii Purev 《Helvetica chimica acta》1996,79(2):363-370
Chemical screening of the secondary metabolites from Halenia corniculata L. (CORNAZ ), by LC/UV,LC/TSP-MS (thermospray), and LC/ES-MS (electrospray) was used for the targeted isolation of corniculoside ( 1 ), a new biosidic ester secoiridoid. The structure was established as 7-β-[(E)-4′-O-(β-D -glucopyranosyl)caffeoyloxy]-sweroside by 1D- and 2D-NMR, LC/UV, LC/MS, and FAB-MS data, in combination with chemical reactions. 相似文献