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991.
The solubility of carbon dioxide in pure methanol, and in aqueous solutions of methanol, was computed using the Gibbs ensemble Monte Carlo (GEMC) technique for 313, 354, and 395 K at pressures up to 9 MPa. Three solvent mixtures (of methanol and water) with methanol mole fractions of 10, 50, and 75 mole percent (in the gas-free solvent mixture) were studied. The Monte Carlo simulations were conducted in an isothermal-isobaric ensemble applying effective pair potentials for the pure components from literature. Common mixing rules without any adjustable binary interaction parameters were used to describe the interactions between the mixture components. Overall, a good agreement between simulation results and recently published experimental data is achieved. 相似文献
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Gerd Herzog 《Numerical Functional Analysis & Optimization》2017,38(8):1008-1013
It is known that vector translations are contractive with respect to Thompson’s part metric. Here, we give a simple proof, based on a representation of Thompson’s metric through positive functionals. Moreover, we use contractivity of translations to prove a fixed point result for mappings that are Lipschitz continuous with respect to Thompson’s metric with Lipschitz constant r>1. The case r = 1 for order preserving or order reversing mappings has been recently studied by Lawson and Lim. We apply our result to a nonlinear boundary value problem. 相似文献
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Natural Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis of Binding Sites of a Novel Amine‐Carboxyl‐Linked Immobilized Dirhodium Catalyst
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Torsten Gutmann Jiquan Liu Niels Rothermel Yeping Xu Eva Jaumann Mayke Werner Hergen Breitzke Snorri T. Sigurdsson Gerd Buntkowsky 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(9):3798-3805
A novel heterogeneous dirhodium catalyst has been synthesized. This stable catalyst is constructed from dirhodium acetate dimer (Rh2(OAc)4) units, which are covalently linked to amine‐ and carboxyl‐bifunctionalized mesoporous silica (SBA‐15?NH2?COOH). It shows good efficiency in catalyzing the cyclopropanation reaction of styrene and ethyl diazoacetate (EDA) forming cis‐ and trans‐1‐ethoxycarbonyl‐2‐phenylcyclopropane. To characterize the structure of this catalyst and to confirm the successful immobilization, heteronuclear solid‐state NMR experiments have been performed. The high application potential of dynamic nuclear polarization (DNP) NMR for the analysis of binding sites in this novel catalyst is demonstrated. Signal‐enhanced 13C CP MAS and 15N CP MAS techniques have been employed to detect different carboxyl and amine binding sites in natural abundance on a fast time scale. The interpretation of the experimental chemical shift values for different binding sites has been corroborated by quantum chemical calculations on dirhodium model complexes. 相似文献
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Gil M. Barretto Peter J. Collings Dirk Bennemann Detlef Lötzsch Gerd Heppke 《Liquid crystals》2013,40(4):629-635
Optical activity measurements in the isotropic phase of two antiferroelectric liquid crystal systems in which the chirality can be varied reveal unusual behaviour of the short range order. In one system the phase sequence as the chirality is increased is smectic A, smectic C* A, and smectic Q. In the other system the phase sequence is smectic C*, smectic C* A, and smectic Q as the chirality is increased. The short range order of the isotropic phase behaves similarly for these systems, showing mean field behaviour at low chirality and far above the phase transition, but deviating from this behaviour significantly as the chirality is increased and the phase transition is approached. These optical activity results indicate how different is the short range order in the isotropic phase for these antiferroelectric liquid crystal systems and demonstrates the crucial role played by chirality. Past theoretical work that includes smecticlike fluctuations in the calculation of short range order in the isotropic phase is capable of qualitatively explaining these results. 相似文献
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Wübbeler G Padilla Víquez GJ Jousten K Werhahn O Elster C 《The Journal of chemical physics》2011,135(20):204304
Recently, results for the CO(2) R(12) line strength parameter have been reported, which differ significantly and are inconsistent with respect to quoted uncertainties. We investigate to what extent this inconsistency might be caused by the chosen data analysis methods. To this end, we assess and compare a parametric fitting procedure and a non-parametric approach. We apply the methods to simulated and measured line spectra, and we specify the conditions required for the safe application of the two procedures. For our present data, the corresponding conditions are satisfied for both methods, and consistent results are obtained. However, the simulations reveal that the fitting procedure can show shortcomings when the uncertainty in the wavenumber is large. 相似文献