Search results for "METHANE"
showing 10 items of 1763 documents
Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrog…
2021
The adsorption—for separation, storage and transportation—of methane, hydrogen and their mixture is important for a sustainable energy consumption in present-day society. Graphene derivatives have proven to be very promising for such an application, yet for a good design a better understanding of the optimal pore size is needed. In this work, grand canonical Monte Carlo simulations, employing Improved Lennard–Jones potentials, are performed to determine the ideal interlayer distance for a slit-shaped graphene pore in a large pressure range. A detailed study of the adsorption behavior of methane, hydrogen and their equimolar mixture in different sizes of graphene pores is obtained through ca…
N2-, O2- and air-broadened half-widths and line shifts for transitions in the nu3 band of methane in the 2726- to 3200-cm-1 spectral region
2008
International audience; Complex Robert-Bonamy calculations of the pressure-broadened half-width and the pressure-induced line shift are made for some 4000 transitions in the [nu]3 band of methane with N2, O2, and air as the perturbing gases. This work focuses on A and F symmetry transitions in the spectral range 2726 to 3200 cm-1. More work is needed on the intermolecular potential before calculations can be made for the E-symmetry transitions. The calculations are made at 225 and 296 K in order to determine the temperature dependence of the half-width. The calculations are compared with measurements. These data are to support remote sensing of the Earth and Titan atmospheres.
2,3-Dihydro-1,2,6-thiadiazine 1-Oxides by Biginelli-Type Reactions with Sulfonimidamides under Mechanochemical Conditions.
2021
Biginelli-type multicomponent reactions (MCRs) with NH-free sulfonimidamides provide 2,3-dihydro-1,2,6-thiadiazine 1-oxides in high yields. The couplings are performed in a planetary ball mill under solvent-free mechanochemical conditions. Acetic acid or ytterbium triflate are used as catalysts. A representative product was characterized by X-ray single crystal structure analysis revealing molecular details of the highly functionalized three-dimensional heterocycle. Further product modifications lead to additional structural scaffolds.
Efficient and Mild Ytterbium(III)-Catalyzed Tosylation of Alcohols.
2004
Ytterbium(III) trifluoromethanesulfonate efficiently catalyzes the reaction of primary and secondary alcohols with toluenesulfonic acid anhydride to yield the alkyl tosylates in high yields. The reactions were carried outunder neutral and mild conditions and product purification was easily achieved by means of short column chromatography.
Multispectrum fits for line mixing in the ν3 band Q branch of methane
2003
International audience; First-order line-mixing coefficients and model relaxation matrix element scaling factors have been obtained for allowed transitions in the nu3 band Q branch of CH4 broadened by H2, He, N2, O2, Ar, and CH4. The broadening, shifting, Dicke-narrowing, and line-mixing parameters are determined by simultaneous least-squares fitting of spectra at pressures from 0.014 to 66.66 kPa recorded with a high-resolution difference-frequency laser. These results confirm, improve, and extend a previous analysis of the lower pressure (613.3 kPa) data [A.S. Pine, J. Chem. Phys. 97 (1992) 773] which yielded averaged coefficients of individually fit spectra where adjacent broadened lines…
CCDC 1904835: Experimental Crystal Structure Determination
2020
Related Article: Jakob Steube, Lukas Burkhardt, Ayla Päpcke, Johannes Moll, Peter Zimmer, Roland Schoch, Christoph Wölper, Katja Heinze, Stefan Lochbrunner, Matthias Bauer|2019|Chem.-Eur.J.|25|11826|doi:10.1002/chem.201902488
CCDC 1555142: Experimental Crystal Structure Determination
2018
Related Article: Yann Bernhard, Philippe Richard, Richard A. Decréau|2018|Tetrahedron|74|1047|doi:10.1016/j.tet.2018.01.029
Prefractionation of aroma extracts from fat-containing food by high-performance size-exclusion chromatography
1996
A method for the prefractionation of aroma extracts of fat-containing food using high-performance size-exclusion chromatography is presented. The aim was to obtain a fraction of volatile compounds with a residual triglyceride content as low as possible, in order to allow its direct analysis by gas chromatography. Two different mobile phases, diethyl ether and dichloromethane, were tested and the elution volumes of triglycerides and a large variety of aroma compounds were measured. The quality of separation between triglycerides and volatile compounds as a function of column load was studied. The method was successfully applied to the analysis of goat cheese volatiles.
Error propagation from line parameters to spectra simulations. Illustration on high temperature methane.
2010
Astrophysical investigations generally need both complete and accurate spectroscopic databases. Despite continuous efforts in experimental and theoretical spectroscopic investigations, the lack of data in some spectral regions of interest is one of the main limitation of the presently available spectroscopic databases. Unfortunately information about missing data relevant to specific experimental conditions is rarely directly accessible from spectroscopic databases (focusing naturally on available data). Such information relies essentially on theoretical investigations which are equally limited to the present state of the art of modelling. The purpose of the talk is to show how multi-resolu…
Multi-resolution error analysis of predicted absorption coefficients. Method and computer implementation. Application to the IR spectrum of methane a…
2009
A general method for the estimation of the confidence interval of molecular absorption coefficients is presented. It combines statistical numerical experiments with analytical calculations. The method uses line parameter predictions (position and intensity) with known estimated uncertainties. The propagation of errors from line parameters to absorption coefficients or cross-sections are analyzed in detail as a function of the resolution. This work is especially intended to provide expert information for applications requiring theoretical predictions for which the present state of the art of line by line high-resolution modeling is not accurate enough to meet the experimental precision. As a…