Search results for "COMPOSITION"
showing 10 items of 2675 documents
Etude numérique d'équations aux dérivées partielles non linéaires et dispersives
2011
Numerical analysis becomes a powerful resource in the study of partial differential equations (PDEs), allowing to illustrate existing theorems and find conjectures. By using sophisticated methods, questions which seem inaccessible before, like rapid oscillations or blow-up of solutions can be addressed in an approached way. Rapid oscillations in solutions are observed in dispersive PDEs without dissipation where solutions of the corresponding PDEs without dispersion present shocks. To solve numerically these oscillations, the use of efficient methods without using artificial numerical dissipation is necessary, in particular in the study of PDEs in some dimensions, done in this work. As stud…
Multi-integrals of finite variation
2020
The aim of this paper is to investigate different types of multi-integrals of finite variation and to obtain decomposition results.
Polymetallic oxalate-based 2D magnets: Soluble molecular precursors for the nanostructuration of magnetic oxides
2010
Here we describe the synthesis and magnetic characterization of a family of 2D polymetallic oxalate-bridged polymeric networks with general formula [M(II)(H(2)O)(2)](3)[M(III)(ox)(3)](2)(18-crown-6)(2) (M(III) = Cr, Fe; M(II) = Mn, Fe, Co, Ni; 18-crown-6 = C(12)H(24)O(6)). Depending on the nature of the trivalent metal ion, they exhibit ferro- (Cr(3+)) or ferrimagnetic (Fe(3+)) ordering in the 3.6-20 K interval. In contrast with most of the oxalate-bridged CPs reported so far, these complexes do not need any additional templating cation for their assembly and represent the first series of oxalate-based polymeric networks which can be considered intrinsically neutral. As previously observed …
Soil microbial biomass carbon and fatty acid composition of earthworm Lumbricus rubellus after exposure to engineered nanoparticles
2014
none 6 no First Online: 14 October 2014 The aim of this work was to investigate the effect of engineered nanoparticles (NPs) on soil microbial biomass C (MBC) and on earthworm Lumbricus rubellus. An artificial soil was incubated for 4 weeks with earthworms fed with vegetable residues contaminated by NPs, consisting of Ag, Co, Ni and TiO2. After the treatments, soils were analysed for MBC and total and water soluble metal-NPs, whereas earthworms were purged for 28 days and then analysed for fatty acids (FAs) and total metal-NPs. Longitudinal sections of earthworms were investigated by environmental scanning electron microscopy (ESEM), equipped with energy-dispersive X-ray spectroscopy (EDS),…
Determination of molecular species of oil triacylglycerols by reversed-phase and chiral-phase high-performance liquid chromatography
1991
A method is described for the determination of molecular species of oil triacylglycerols. The method is based on the analytical separation of the enantiomericsn-1,2-andsn-2,3-diacylglycerols, derived from triacylglycerols, by high-performance liquid-chromatography (HPLC) on a chiral column containing N-(R)-1-(α-naphthyl)ethylaminocarbonyl-(S)-valinecarbonyl-(S)-valine as stationary phase. Model triacyl-glycerol molecules comprising three known fatty acids were isolated from peanut oil and cottonseed oil by a combination of argentation-TLC and reversed-phase HPLC and submitted to partial chemical deacylation. The derivedsn-1,2(2,3)-diacylglycerols were analyzed and fractionated as 3,5-dinitr…
THE EVALUATION OF STABLE ISOTOPIC RATIOS 13C AND 15N IN HUMIC ACIDS ALONG A FEN PEAT PROFILE
2019
Mires are known as consistent environmental archives, but humic acids are the fraction of peat that is most recalcitrant and refractory to organic matter degradation, thus data on environmental changes during mire development can be recorded into them. This work was focused on the studies of stable isotopic ratios delta carbon-13 and delta nitrogen-15, and their distribution in humic acids within fen peat layers of different depths and peat composition. The variations in delta carbon-13 reflect isotopic variations in peat-forming plants over time and can be considered as a function of photosynthetic pathway that is being used to fix carbon dioxide. At the same time, variations in delta nitr…
Demosthenes and the Greek Oral Culture in the Framework of Semiotic Textology. An Application of János Sándor Petőfi’s Theory to Classical Greek Lite…
2011
The intention of this paper is to show how Semiotic Textology, the theory elaborated by the Hungarian linguist János Sándor Petőfi, can be applied to a determinate case study. In order to perform this task, firstly the main aspects of the theoretical framework are presented and some specific aspects concerning the application to verbal texts are noted. Secondly an ancient text of Classical Greek Literature is analyzed within the above-mentioned framework. The text is the "On the Peace" speech (Περὶ τῆς Εἰρήνης) composed by the Attic orator Demosthenes. Of the 25 paragraphs of the speech (divided in 3 different sections) only paragraphs 1-12 are considered, in order to evidence some interest…
Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations
2010
Decomposing the Hartree-Fock one-electron density matrix and a virtual pseudodensity matrix, we obtain an orthogonal set of normalized molecular orbitals with local character to be used in post-Hartree-Fock calculations. The applicability of the procedure is illustrated by calculating CCSD(T) energies and CCSD molecular properties in reduced active spaces. © 2010 American Institute of Physics.
Multi-level coupled cluster theory
2014
We present a general formalism where different levels of coupled cluster theory can be applied to different parts of the molecular system. The system is partitioned into subsystems by Cholesky decomposition of the one-electron Hartree-Fock density matrix. In this way the system can be divided across chemical bonds without discontinuities arising. The coupled cluster wave function is defined in terms of cluster operators for each part and these are determined from a set of coupled equations. The total wave function fulfills the Pauli-principle across all borders and levels of electron correlation. We develop the associated response theory for this multi-level coupled cluster theory and prese…
Fast noniterative orbital localization for large molecules
2006
We use Cholesky decomposition of the density matrix in atomic orbital basis to define a new set of occupied molecular orbital coefficients. Analysis of the resulting orbitals ("Cholesky molecular orbitals") demonstrates their localized character inherited from the sparsity of the density matrix. Comparison with the results of traditional iterative localization schemes shows minor differences with respect to a number of suitable measures of locality, particularly the scaling with system size of orbital pair domains used in local correlation methods. The Cholesky procedure for generating orthonormal localized orbitals is noniterative and may be made linear scaling. Although our present implem…