Search results for "DECOMPOSITION"
showing 10 items of 766 documents
Effect of heating of organo-montmorillonites under different atmospheres
2009
Abstract We studied the influence of heating on the behaviour of two organo-montmorillonites paying particular attention to the possible degradation effects of the organic modifier under different atmospheres. Hoffmann elimination and anucleophilic substitution on the nitrogen led to rapid degradation of the modifier. As confirmed by deconvoluted FTIR spectra, the presence of oxygen accelerated the degradation rate. The degradation products of the modifier (α-olefins transforming into various carboxyl compounds if oxygen is present) initially increased the basal spacing, followed by a collapse of the particle layers when the decomposition products migrated toward the surface and eventually …
New light on an old debate: Does the RCN-PtCl2 bond include any back-donation? RCN←PtCl2 backbonding: Vs. the IR ν CN blue-shift dichotomy in organon…
2019
For a series of organonitrile [RCN (R = Me, CF3, Ph, CH3Ph, CF3Ph)] ligands, the nature of the N-Pt bond in the related cis-/trans-(RCN)2PtCl2 complexes has been computationally investigated by Density Functional Theory. A fragment based bond analysis has been performed in the canonical Kohn-Sham molecular orbitals framework, and it has been ultimately assessed that this bond is characterized both by N→Pt σ and by N←Pt π contributions. Voronoi Deformation Density charges further confirms the occurrence of N←Pt π interactions. Moreover, the Energy Decomposition Analysis-Natural Orbital for Chemical Valence (EDA-NOCV) method shows that the strength of the N←Pt π interaction is not negligible …
An assessment of factors controlling N
2016
Management of plant residues plays an important role in maintaining soil quality and nutrient availability for plants and microbes. However, there is considerable uncertainty regarding the factors controlling residue decomposition and their effects on greenhouse gas (GHG) emissions from the soil. This uncertainty is created both by the complexity of the processes involved and limitations in the methodologies commonly used to quantify GHG emissions. We therefore investigated the addition of two soil residues (durum wheat and faba bean) with similar C/N ratios but contrasting fibres, lignin and cellulose contents on nutrient dynamics and GHG emission from two contrasting soils: a low-soil org…
Asymmetric tungsten oxide nanobrushes via oriented attachment and Ostwald ripening
2011
Tungsten oxide nanobrushes were synthesized using a solvothermal approach that lead to self-branching in the presence of citric acid and hexadecylamine as surfactants. Our synthetic approach yielded branched nanorods of tungsten oxide in a single synthetic step. Based on our results, we propose a phenomenological pathway for the formation, branching, and assembly of these tungsten oxide brushes. The formation of tungsten oxide brushes proceeds by thermal decomposition of ammonium tungstate in the presence of citric acid and hexadecylamine. The pale blue powder obtained after solvothermal reaction was analyzed by X-ray diffraction (XRD), transmission electron microscopy (TEM) and high-resolu…
Magneli-type tungsten oxide nanorods as catalysts for the selective oxidation of organic sulfides
2021
Selective oxidation of thioethers is an important reaction to obtain sulfoxides as synthetic intermediates for applications in the chemical industry, medicinal chemistry and biology or the destruction of warfare agents. The reduced Magneli-type tungsten oxide WO3−x possesses a unique oxidase-like activity which facilitates the oxidation of thioethers to the corresponding sulfoxides. More than 90% of the model system methylphenylsulfide could be converted to the sulfoxide with a selectivity of 98% at room temperature within 30 minutes, whereas oxidation to the corresponding sulfone was on a time scale of days. The concentration of the catalyst had a significant impact on the reaction rate. R…
Comparison of computational and experimental saturation vapor pressures of α-pinene + O<sub>3</sub> oxidation products
2021
Abstract. Accurate information on gas-to-particle partitioning is needed to model secondary organic aerosol formation. However, determining reliable saturation vapor pressures of atmospherically relevant multifunctional organic compounds is extremely difficult. We estimated saturation vapor pressures of α-pinene ozonolysis derived secondary organic aerosol constituents using FIGAERO-CIMS experiments and COSMO-RS theory. We found a good agreement between experimental and computational saturation vapor pressures for molecules with molar masses around 190 g mol−1 and higher, most within a factor of 3 comparing the average of the experimental vapor pressures and the COSMO-RS estimate of the iso…
Preparation of pH sensitive poly(vinilydenefluoride) porous membranes by grafting of acrylic acid assisted by supercritical carbon dioxide
2012
Free radical grafting of acrylic acid (AA) on poly(vinilydenefluoride) (PVDF) porous membranes was studied at 65°C using supercritical carbon dioxide (scCO 2) as a solvent and delivery agent. The process was initiated by the thermal decomposition of benzoylperoxide (BPO). Spectroscopic analyses confirmed the presence of poly(AA) chains linked to treated membranes. The mass fraction of grafted AA increased with grafting time and BPO concentration while it decreased when the density of the fluid phase was enhanced. A not-monotonic trend was obtained when the effect of the initial AA concentration was studied. The grafting process was accompanied by a reduction of the crystallinity of the PVDF…
Stability and nature of the volume collapse of ε-Fe2O3 under extreme conditions
2018
Iron oxides are among the major constituents of the deep Earth’s interior. Among them, the epsilon phase of Fe2O3 is one of the less studied polymorphs and there is a lack of information about its structural, electronic and magnetic transformations at extreme conditions. Here we report the precise determination of its equation of state and a deep analysis of the evolution of the polyhedral units under compression, thanks to the agreement between our experiments and ab-initio simulations. Our results indicate that this material, with remarkable magnetic properties, is stable at pressures up to 27 GPa. Above 27 GPa, a volume collapse has been observed and ascribed to a change of the local env…
Microbial community structure in soils with decomposing residues from plants with genetic modifications to lignin biosynthesis
2006
Lignin is a major determinant of the decomposition of plant materials in soils. Advances in transgenic technology have led to the possibility of modifying lignin to improve the pulping properties of plant materials for papermaking. Previous studies have shown that lignin modifications also affect the rate of plant material decay in soil. The aim of this work was to investigate short-term changes in soil microbial community structures when tobacco residues with reduced activity of enzymes in the monolignol pathway decompose. The residues from lignin-modified plants all decomposed faster than unmodified plant materials. The relative proportions of some of the structural groups of microbial ph…
Parallel Schwarz methods for convection-dominated semilinear diffusion problems
2002
AbstractParallel two-level Schwarz methods are proposed for the numerical solution of convection-diffusion problems, with the emphasis on convection-dominated problems. Two variants of the methodology are investigated. They differ from each other by the type of boundary conditions (Dirichlet- or Neumann-type) posed on a part of the second-level subdomain interfaces. Convergence properties of the two-level Schwarz methods are experimentally compared with those of a variant of the standard multi-domain Schwarz alternating method. Numerical experiments performed on a distributed memory multiprocessor computer illustrate parallel efficiency of the methods.