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21.
Molecular Diversity - 相似文献
22.
Ismael Herrera Robert Yates Martin Diaz 《Numerical Methods for Partial Differential Equations》2002,18(3):296-322
According to a general theory of domain decomposition methods (DDM), recently proposed by Herrera, DDM may be classified into two broad categories: direct and indirect (or Trefftz‐Herrera methods). This article is devoted to formulate systematically indirect methods and apply them to differential equations in several dimensions. They have interest since they subsume some of the best‐known formulations of domain decomposition methods, such as those based on the application of Steklov‐Poincaré operators. Trefftz‐Herrera approach is based on a special kind of Green's formulas applicable to discontinuous functions, and one of their essential features is the use of weighting functions which yield information, about the sought solution, at the internal boundary of the domain decomposition exclusively. A special class of Sobolev spaces is introduced in which boundary value problems with prescribed jumps at the internal boundary are formulated. Green's formulas applicable in such Sobolev spaces, which contain discontinuous functions, are established and from them the general framework for indirect methods is derived. Guidelines for the construction of the special kind of test functions are then supplied and, as an illustration, the method is applied to elliptic problems in several dimensions. A nonstandard method of collocation is derived in this manner, which possesses significant advantages over more standard procedures. © 2002 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 18: 296–322, 2002; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/num.10008 相似文献
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24.
López-Duarte I Dieu LQ Dolamic I Martínez-Díaz MV Torres T Calzaferri G Brühwiler D 《Chemistry (Weinheim an der Bergstrasse, Germany)》2011,17(6):1855-1862
The synthesis of stopcocks based on zinc phthalocyanine for selective adsorption at the channel entrances of zeolite L is reported. The introduction of either an inert SiMe? moiety, an imidazolium cation or a reactive isothiocyanate (NCS) group allows attachment to the channel entrances of zeolite L through van der Waals interactions, electrostatic interactions, or covalent binding, respectively. Stopcocks that rely on van-der-Waals-driven adsorption require careful selection of the solvent used for the deposition onto the zeolite surface to avoid a nonspecific distribution of the molecules. Regarding the design of photonic antenna systems, a stopcock with a cationic tail was found to be the most convenient, based on the observation that efficient energy transfer from molecules located in the zeolite nanochannels is more readily obtained than in the other cases. 相似文献
25.
Guo S Hihath J Díez-Pérez I Tao N 《Journal of the American Chemical Society》2011,133(47):19189-19197
We report on the measurement and statistical study of thousands of current-voltage characteristics and transition voltage spectra (TVS) of single-molecule junctions with different contact geometries that are rapidly acquired using a new break junction method at room temperature. This capability allows one to obtain current-voltage, conductance voltage, and transition voltage histograms, thus adding a new dimension to the previous conductance histogram analysis at a fixed low-bias voltage for single molecules. This method confirms the low-bias conductance values of alkanedithiols and biphenyldithiol reported in literature. However, at high biases the current shows large nonlinearity and asymmetry, and TVS allows for the determination of a critically important parameter, the tunneling barrier height or energy level alignment between the molecule and the electrodes of single-molecule junctions. The energy level alignment is found to depend on the molecule and also on the contact geometry, revealing the role of contact geometry in both the contact resistance and energy level alignment of a molecular junction. Detailed statistical analysis further reveals that, despite the dependence of the energy level alignment on contact geometry, the variation in single-molecule conductance is primarily due to contact resistance rather than variations in the energy level alignment. 相似文献
26.
Barrán-Berdón AL Rodea-Palomares I Leganés F Fernández-Piñas F 《Analytical and bioanalytical chemistry》2011,400(4):1015-1029
Calcium functions as a versatile messenger in a wide variety of eukaryotic and prokaryotic cells. Cyanobacteria are photoautotrophs
which have a great ecological impact as primary producers. Our research group has presented solid evidence of a role of calcium
in the perception of environmental changes by cyanobacteria and their acclimation to these changes. We constructed a recombinant
strain of the freshwater cyanobacterium Anabaena sp. PCC 7120 that constitutively expresses the calcium-binding photoprotein apoaequorin, enabling in-vivo monitoring of any
fluctuation in the intracellular free calcium concentration of the cyanobacterium in response to any environmental stimulus.
The “Ca2+ signature” is the combination of changes in all Ca2+ signal properties (magnitude, duration, frequency, source of the signal) produced by a specific stimulus. We recorded and
analyzed the Ca2+ signatures generated by exposure of the cyanobacterium to different groups of environmental pollutants, for example cations,
anions, organic solvents, naphthalene, and pharmaceuticals. We found that, in general, each group of tested chemicals triggered
a specific calcium signature in a reproducible and dose-dependent manner. We hypothesize that these Ca2+ signals may be related to the cellular mechanisms of pollutant perception and ultimately to their toxic mode of action. We
recorded Ca2+ signals triggered by binary mixtures of pollutants and a signal induced by a real wastewater sample which could be mimicked
by mixing its main constituents. Because Ca2+ signatures were induced before toxicity was evident, we propose that intracellular free Ca2+ may serve as an early biomarker of exposure to environmental pollution. 相似文献
27.
Heisler IA Mazur K Yamaguchi S Tominaga K Meech SR 《Physical chemistry chemical physics : PCCP》2011,13(34):15573-15579
Acetic acid is capable of forming strong multiple hydrogen bonds and therefore different dimeric H-bonded structures in neat liquid phase and in solutions. The low frequency Raman spectra of acetic acid (neat, in aqueous solution and as a function of temperature) were obtained by ultrafast time and polarization resolved optical Kerr effect (OKE) measurements. Isotropic OKE measurements clearly reveal a specific totally symmetric mode related to the dimeric structure H-bond stretching mode. The effects of isotope substitution, water dilution and temperature on this mode were investigated. These results together with anisotropic OKE measurements and density functional theory calculations for a number of possible dimers provide strong evidence for the cyclic dimer structure being the main structure in liquid phase persisting down to acetic acid concentrations of 10 M. Some information about the dimer structure and concentration dependence was inferred. 相似文献
28.
Juan Alberto Rodriguez-Velazquez José María Sigarreta Ismael Gonzalez Yero Sergio Bermudo 《数学学报(英文版)》2011,27(3):497-504
A defensive (offensive) k-alliance in Γ = (V,E) is a set S ⊆ V such that every υ in S (in the boundary of S) has at least k more neighbors in S than it has in V / S. A set X ⊆ V is defensive (offensive) k-alliance free, if for all defensive (offensive) k-alliance S, S/X ≠ ∅, i.e., X does not contain any defensive (offensive) k-alliance as a subset. A set Y ⊆ V is a defensive (offensive) k-alliance cover, if for all defensive (offensive) k-alliance S, S ∩ Y ≠ ∅, i.e., Y contains at least one vertex from each defensive (offensive) k-alliance of Γ. In this paper we show several mathematical properties of defensive (offensive) k-alliance free sets and defensive (offensive) k-alliance cover sets, including tight bounds on their cardinality. 相似文献
29.
Ismael Herrera Richard E. Ewing Michael A. Celia Thomas F. Russell 《Numerical Methods for Partial Differential Equations》1993,9(4):431-457
This is the second of a sequence of papers devoted to applying the localized adjoint method (LAM), in space-time, to problems of advective-diffusive transport. We refer to the resulting methodology as the Eulerian-Lagrangian localized adjoint method (ELLAM). The ELLAM approach yields a general formulation that subsumes many specific methods based on combined Lagrangian and Eulerian approaches, so-called characteristic methods (CM). In the first paper of this series the emphasis was placed in the numerical implementation and a careful treatment of implementation of boundary conditions was presented for one-dimensional problems. The final ELLAM approximation was shown to possess the conservation of mass property, unlike typical characteristic methods. The emphasis of the present paper is on the theoretical aspects of the method. The theory, based on Herrera's algebraic theory of boundary value problems, is presented for advection-diffusion equations in both one-dimensional and multidimensional systems. This provides a generalized ELLAM formulation. The generality of the method is also demonstrated by a treatment of systems of equations as well as a derivation of mixed methods. © 1993 John Wiley & Sons, Inc. 相似文献
30.
Michael Celia Ismael Herrera 《Numerical Methods for Partial Differential Equations》1987,3(2):117-129
The algebraic theory for numerical methods, as developed by Herrera [3–7], provides a broad theoretical framework for the development and analysis of numerical approximations. To this point, the technique has only been applied to ordinary differential equations with constant coefficients. The present work extends the theory by developing a methodology for equations with variable coefficients. Approximation of the coefficients by piecewise polynomials forms the foundation of the approach. Analysis of the method provides firm error estimates. Furthermore, the analysis points to particular procedures that produce optimal accuracy. Example calculations illustrate the computational procedure and verify the theoretical convergence rates. 相似文献