Search results for "Method"
showing 10 items of 13253 documents
Influence of Micromixing on Microorganisms and Products
2001
The influence of mixing intensity as well as physical and chemical parameters on the cells of different microorganisms and the biosynthesis process is examined in this paper. Some reactions of cells effecting mixing intensity are described, such as retarded biomass growth, changes in aggregation and mutual arrangement of cells, morphological changes of cells and decreasing of biological activity, caused by an increased intensity of turbulence (turbohypobiosis). Several methods for investigating the local energy in reactors are compared. It is concluded that conventional methods of hydrodynamic analysis do not always allow valid results for the optimization of the mixing regime to be obtaine…
Using theozymes for designing transition-state analogs for the intramolecular aldol reaction of δ-diketones
2001
Two theozymes for the intramolecular aldol reaction of δ-diketones have been studied using ab initio methods. The presence of both acid/base residues favors several steps of the aldol reaction. The appropriate positioning of these residues can accelerate one of two diastereromeric reaction pathways, the catalyzed aldol reaction being highly stereoselective. Analysis of the geometrical parameters, charge distribution, and the shape of molecular electrostatic potential for the corresponding acid/base catalyzed transition structure allows us to design adequate transition-state analogs to favor a reactive channel of this intramolecular aldol reaction. © 2001 John Wiley & Sons, Inc. Int J Quant …
The surface electronic structure of stoichiometric and defective LiF surfaces studied with MIES and UPS in combination with ab-initio calculations
1997
Abstract UPS (He I) and metastable impact electron spectroscopy (MIES) spectra of the LiF(100) single crystal surface and stoichiometric LiF films are presented. The spectra are interpreted on the basis of ab-initio electronic structure calculations. Defective surfaces, produced by electron dosing, were studied in the same manner. The MIES spectra reveal that the electron dosing produces metallic patches on the surface, but no uniform Li adlayer. The calculation show that the F-center contribution to the electron emission is very close in energy to that from the metallic patches; thus, the two contributions cannot be distinguished by the present experimental techniques.
Vibrational analysis of the electronic spectrum of ethylene based onab initio SCF-CI calculations
1972
Ab initio calculations for CH2 twisting and CC stretching vibrational wavefunctions and energy levels are reported for various electronic states of ethylene C2H4. Electronic transition moments between these states are also obtained to allow a calculation of the oscillator strengths for vibrational transitions involved in various electronic band systems; from this study it is concluded that thevertical electronic energy differenceΔE e may differ significantly from the energy of the absorption maximumΔE max with which it is often equated. In particular it is found in the case of theπ→π * singlet-singlet excitation of ethylene that theΔE e value overestimates the most probable vibrational tran…
General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes
1982
Except for a few cases, the lowest closed shell SCF solutions for the twisted geometries of polyenes involves delocalized nonpolarized MO’s, and represents a meaningless mixture of radicalar gound state and ionic excited states. Higher (quasi) solutions allow a realistic approach of the polarized ionic states. Orthogonality to the radicalar ground state may be imposed without important loss of energy. Further extensive CI does not modify significantly the situation. These statements are illustrated through ab initio calculations of butadiene and hexatriene. This approach allows us to show that slight distortions stablize polar minima even in ’’homosymmetric’’ molecules such as all‐trans hex…
Effects of Cooking Method upon Flavor of Carrots and Peas
1987
Two modalities of pressure (atmospheric pressure and high-pressure of 5.5.104 Pa) and two modalities of immersion (boiling and cooking in steam) were combined factorially to produce four ways of cooking. These different cooking methods were studied on two vegetables: carrots and peas. Sensory attributes of samples were assessed on an unstructured scale. Steam-cooked vegetables have higher sensory attributes (odor and flavor intensities, typical odor and flavor notes, sweetness). Larger losses of soluble solids and volatiles are believed to account for these differences between vegetables cooked in water and cooked in steam.
Comparison of electron diffraction data from non-linear optically active organic DMABC crystals obtained at 100 and 300 kV
2000
During the recent past, we have synthesized a new class of molecules with intramolecular two-dimensional charge transfer upon excitation. The present report presents such a molecule, 2,6-bis(4-dimethylamino-benzylidene)-cyclohexanone (DMABC), with an unusually high value of the second-order non-linear optical (NLO) coefficients. In order to optimize the macroscopic NLO properties of the compounds, it is necessary to relate their first hyperpolarizability tensors at a molecular level to those at a crystal bulk level. This requires a complete structure determination and refinement. However, the growth of sufficiently large single crystals, which are needed for structural analysis and refineme…
The importance of incorporating a waste detoxification step in analytical methodologies
2015
The introduction of a waste detoxification step in the analytical process was highlighted using, as example, the determination of copper in pesticide formulations using electrogravimetry, flame atomic absorption spectroscopy and inductively coupled plasma optical emission spectroscopy. This quantitative study showed the improvement of the previously mentioned analytical methods, from a green perspective, after addition of electrodeposition or neutralization steps to the analytical process. Based on this, the application of the eco-scale and the Green Certificate to the evaluation of these methodologies allows the method to be moved from the B and C classes to the A class.
Semiconducting Clathrates Meet Gas Hydrates: Xe24[Sn136]
2014
Semiconducting Group 14 clathrates are inorganic host–guest materials with a close structural relationship to gas hydrates. Here we utilize this inherent structural relationship to derive a new class of porous semiconductor materials: noble gas filled Group 14 clathrates (Ngx[M136], Ng=Ar, Kr, Xe and M=Si, Ge, Sn). We have carried out high-level quantum chemical studies using periodic Local-MP2 (LMP2) and dispersion-corrected density functional methods (DFT-B3LYP-D3) to properly describe the dispersive host–guest interactions. The adsorption of noble gas atoms within clathrate-II framework turned out to be energetically clearly favorable for several host–guest systems. For the energetically…
Sensitivity of the Cherenkov Telescope Array to spectral signatures of hadronic PeVatrons with application to Galactic Supernova Remnants
2023
The local Cosmic Ray (CR) energy spectrum exhibits a spectral softening at energies around 3~PeV. Sources which are capable of accelerating hadrons to such energies are called hadronic PeVatrons. However, hadronic PeVatrons have not yet been firmly identified within the Galaxy. Several source classes, including Galactic Supernova Remnants (SNRs), have been proposed as PeVatron candidates. The potential to search for hadronic PeVatrons with the Cherenkov Telescope Array (CTA) is assessed. The focus is on the usage of very high energy $\gamma$-ray spectral signatures for the identification of PeVatrons. Assuming that SNRs can accelerate CRs up to knee energies, the number of Galactic SNRs whi…