Search results for "41"
showing 10 items of 3365 documents
Plasmonic Resonant Nanoantennas Induce Changes in the Shape and the Intensity of Infrared Spectra of Phospholipids.
2021
Surface enhanced infrared absorption spectroscopic studies (SEIRAS) as a technique to study biological molecules in extremely low concentrations is greatly evolving. In order to use the technique for identification of the structure and interactions of such biological molecules, it is necessary to identify the effects of the plasmonic electric-field enhancement on the spectral signature. In this study the spectral properties of 1,2-Dipalmitoyl-sn-glycero-3 phosphothioethanol (DPPTE) phospholipid immobilized on gold nanoantennas, specifically designed to enhance the vibrational fingerprints of lipid molecules were studied. An AFM study demonstrates an organization of the DPPTE phospholipid in…
Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts
2020
The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying dynamical processes in the diffusive, non-inertial regime. The central quantity in these approaches is the mobility function, which describes the effect of chain connectivity on the nonlocal response of monomers to thermodynamic driving fields. In a recent study [Mantha et al, Macromolecules 53, 3409 (2020)], we have developed a method to systematically construct mobility functions from reference fine-grained simulations. Here we focus on melts of linear chains …
Special issue “chemical speciation of organic and inorganic components of environmental and biological interest in natural fluids: Behaviour, interac…
2020
Several different definitions were in the past proposed to describe the term chemical speciation, and some of them were accepted from the scientific community [...]
Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2
2016
The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the complete active space self-consistent field (CASSCF) and the complete active space second-order perturbation theory (CASPT2) methods: (i) CASSCF optimized structures and energies corrected with the CASPT2 method at the CASSCF geometries and (ii) CASPT2 optimized geometries and energies. A direct comparison between these strategies is drawn, yielding qualitatively similar results within a static framework. A number of analyses are performed to assess t…
New approach to condensed pyrid-2-ones
2002
We wish to report a simple procedure for the preparation of 5-substituted-thienopyridin-7-ones and 7-substituted-1,6-naphthyridin-5(6H)-ones, in good yields, from the dianions of 3-methylthiophene-2-carboxylic and 2-methylnicotinic acids on treatment with nitriles. Brun Sanchez, Eva Maria, Eva.M.Brun@uv.es ; Gil Grau, Salvador, Salvador.Gil@uv.es ; Parra Alvarez, Margarita, Margarita.Parra@uv.es
Incorporation of Pd nanoparticles in mesostructured silica
2009
Monodisperse Pd nanoparticles were prepared by controlled reduction in organic phase and subsequent transfer to aqueous phase. A systematic study was carried out to finely tune nanoparticle size and optimize particle size distribution. The use of 4-dimethylaminopyridine as a transfer agent allowed for the easy and quantitative extraction of the Pd to the aqueous phase. The quaternary amine-functionalized metal nanoparticles were then used as metallic micelle replicas to grow silica around them. This novel and facile metal incorporation method provided an excellent dispersion and homogeneity of Pd nanoparticles on silica supports. In addition, cationic surfactants, such as cetyltrimethylammo…
Characterization of [Cu]-MCM-41 by XPS and CO or NO adsorption heat measurements
2002
We report the characterization of copper doped MCM-41 prepared by original direct synthesis by XPS and adsorption calorimetry of CO and NO, which are selective molecular probes for Cu(I) and Cu(II) respectively. Investigation of the nature of the copper ions in this particular calcined Cu-MCM-41 by NO adsorption calorimetry shows that two types of energetically distinct adsorption sites exist, meaning the presence of two populations of Cu(II) species differently coordinated to the silica surface in quasi-equimolar concentration, as ascertained by XPS data. A small amount of Cu(I) was also detected, probably stemming from a partial reduction upon the successive vacuum treatments. The respect…
Oxidative dehydrogenation of isobutane over Co-MCM-41 catalysts
2004
Abstract Cobalt-containing mesoporous silicates with MCM-41-like structure, with Si/Co≥49, are active and selective catalysts for the oxidative dehydrogenation (ODH) of isobutane. The formation of dehydrogenation products is analysed in terms of the nature of the cobalt species, tetrahedral Co(II), and heterogeneously initiated gas-phase reactions inside the mesopores.
Evaluation of the Stability of Pure Silica MCM-41 toward Water Vapor
1999
Water vapor adsorption/desorption isotherms at 298 K and XRD measurements and nitrogen isotherms at 77 K before and after exposure to water vapor were determined on pure silica MCM-41 samples; samples had different pore widths and were prepared by different synthesis methods, including hydrothermal and room-temperature procedures. It was found that prolonged exposure to water vapor provoked structural alterations in all of the MCM-41 materials studied, the most significant effects being a loss of pore shape uniformity and a large decrease in pore size and, in consequence, pore volume. Analysis of the results suggests that these alterations are due to expansion of the pore walls as well as, …
Poly(glycolide) multi-arm star polymers: Improved solubility via limited arm length.
2010
Due to the low solubility of poly(glycolic acid) (PGA), its use is generally limited to the synthesis of random copolyesters with other hydroxy acids, such as lactic acid, or to applications that permit direct processing from the polymer melt. Insolubility is generally observed for PGA when the degree of polymerization exceeds 20. Here we present a strategy that allows the preparation of PGA-based multi-arm structures which significantly exceed the molecular weight of processable oligomeric linear PGA (<1000 g/mol). This was achieved by the use of a multifunctional hyperbranched polyglycerol (PG) macroinitiator and the tin(II)-2-ethylhexanoate catalyzed ring-opening polymerization of gly…