Search results for "IONIZATION"
showing 10 items of 1255 documents
A chromatochemometric approach for evaluating and selecting the perfume maceration time.
2010
Abstract A chemometric treatment of the data obtained by gas chromatography (GC) with flame ionization detector (FID) has been proposed to study the maceration time involved in perfumes manufacture with the final purpose of reducing this time but preserving the organoleptic characteristics of the perfume that is being elaborated. In this sense, GC–FID chromatograms were used as a fingerprint of perfume samples subjected to different maceration times, and data were treated by linear discriminant analysis (LDA), by comparing to a set of samples known to be macerated or not, which were used as calibration objects. The GC–FID methodology combined with the treatment of data by LDA has been appli…
Dynamic Behaviour of an Axially Moving Plate Undergoing Small Cylindrical Deformation Submerged in Axially Flowing Ideal Fluid
2011
Abstract The out-of-plane dynamic response of a moving plate, travelling between two rollers at a constant velocity, is studied, taking into account the mutual interaction between the vibrating plate and the surrounding, axially flowing ideal fluid. Transverse displacement of the plate (assumed cylindrical) is described by an integro-differential equation that includes a local inertia term, Coriolis and centrifugal forces, the aerodynamic reaction of the external medium, the vertical projection of membrane tension, the bending resistance, and external perturbation forces. In the two-dimensional model thus set up, the aerodynamic reaction is found analytically as a functional of the cylindri…
Metastable ion studies. 4—mass spectral fragmentation and isomerization in the esters of chlorinated propenoic acids
1983
Metastable peaks have been used to study the fragmentation pathways of the methyl and trideuteriomethyl chloropropenoates and chloromethyl propenoate. The molecular ion peaks of the unsaturated esters are more intense than those of the saturated esters, α-Cleavage, [MOCH3]+, produces the base peak in almost all compounds, the relative abundances of the additional peaks being low for chloromethyl propenoate. The losses of H2O, CH3. and COOH. indicate the isomerization of some ionized chloro esters to the chlorinated 2-butenoic acid molecular ions. An intense loss of H2O observed for methyl 2-chloropropenoate indicates its most facile isomerization, [ester]+˙ → [acid]+˙, whereas the isomeriza…
Untersuchungen von polymeren im massenspektrometer, 5. Fragmentierungsreaktionen oligomerer oxy- und thio-1,4-phenylene
1975
Als Modellverbindungen zur Differenzierung von thermischen und elektronenstosinduzierten Abbaureaktionen von entsprechenden Polymeren im Massenspektrometer wurden die Fragmentierungsreaktionen oligomerer 1,4-Phenylene mit Sauerstoff-, Schwefel- und Disulfidbrucken sowie eine Reihe alternierender Co-oligomersysteme untersucht. Bei verringerter Ionisationsenergie (15 eV) treten in den Massenspektren aller unzersetzt fluchtigen Oligomeren die Molekulionen als intensivste Peaks auf, so das–bei strukturell gleichen Polymeren–eine eindeutige Identifizierung von thermischen Abbauprodukten erwartet werden kann. In Abhangigkeit von den Bruckenatomen werden charakteristische Unterschiede in den Inten…
Core hole screening and decay rates of double core ionized first row hydrides.
2013
Because of the high intensity, X-ray free electron lasers allow one to create and probe double core ionized states in molecules. The decay of these multiple core ionized states crucially determines the evolution of radiation damage in single molecule diffractive imaging experiments. Here we have studied the Auger decay in hydrides of first row elements after single and double core ionization by quantum mechanical ab initio calculations. In our approach the continuum wave function of the emitted Auger electron is expanded into spherical harmonics on a radial grid. The obtained decay rates of double K-shell vacancies were found to be systematically larger than those for the respective single …
Inhomogeneous free-electron distribution in InN nanowires: Photoluminescence excitation experiments
2010
Photoluminescence excitation (PLE) spectra have been measured for a set of self-assembled InN nanowires (NWs) and a high-crystalline quality InN layer grown by molecular-beam epitaxy. The PLE experimental lineshapes have been reproduced by a self-consistent calculation of the absorption in a cylindrical InN NW. The differences in the PLE spectra can be accounted for the inhomogeneous electron distribution within the NWs caused by a bulk donor concentration $({N}_{D}^{+})$ and a two-dimensional density of ionized surface states $({N}_{ss}^{+})$. For NW radii larger than 30 nm, ${N}_{D}^{+}$ and ${N}_{ss}^{+}$ modify the absorption edge and the lineshape, respectively, and can be determined f…
Strong-field molecular ionization: determination of ionization probabilities calibrated with field-free alignment
2006
International audience; We report an original optical method providing the probability of molecular ionization induced by femtosecond laser pulses. The approach consists of exploiting molecular alignment in order to extract reliable information about ionization. The cross defocusing technique implemented for this purpose reveals a sensitivity with respect to post-pulse alignment, as well as to free electron density induced by the ultra-short laser pulse. The analysis of the resulting signal gives thus access to absolute single-ionization probabilities calibrated through the degree of alignment provided that free electrons are mainly produced from single-ionization. The relevance of the meth…
Redox potentials and acidity constants from density functional theory based molecular dynamics.
2014
CONSPECTUS: All-atom methods treat solute and solvent at the same level of electronic structure theory and statistical mechanics. All-atom computation of acidity constants (pKa) and redox potentials is still a challenge. In this Account, we review such a method combining density functional theory based molecular dynamics (DFTMD) and free energy perturbation (FEP) methods. The key computational tool is a FEP based method for reversible insertion of a proton or electron in a periodic DFTMD model system. The free energy of insertion (work function) is computed by thermodynamic integration of vertical energy gaps obtained from total energy differences. The problem of the loss of a physical refe…
Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT
2017
We derive and extend the time-dependent surface-flux method introduced in [L. Tao, A. Scrinzi, New J. Phys. 14, 013021 (2012)] within a time-dependent density-functional theory (TDDFT) formalism and use it to calculate photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses. We present other, existing computational TDDFT methods that are suitable for the calculation of electron emission in compact spatial regions, and compare their results. We illustrate the performance of the new method by simulating strong-field ionization of C60 fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.
Theoretical prediction of the electronic properties of silicon fullerenes
1994
Summary form only given. High symmetry silicon clusters present currently intense interest because of the possibility they present properties similar to those displayed by fullerenes. Thermodynamic studies have shown that the buckminsterfullerene structure of Si6o is much more stable than other suggested structures. We present here a detailed investigation of the structure and electronic properties of silicon cluster analogous to fullerenes. We have made use of AMI method to obtain reliable geometrical parameters. The calculated valence effective Hamiltonian (VEH) electronic structures are used to predict ionization potentials, electron affinities, HOMO-LUMO energy gaps and first allowed tr…