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- Calabrese, Camilla, et al.
(författare)
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Millimeter Wave Spectrum of the Weakly Bound Complex CH2=CHCN center dot H2O : Structure, Dynamics, and Implications for Astronomical Search
- 2015
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 119:48, s. 11674-11682
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Tidskriftsartikel (refereegranskat)abstract
- The weakly bound 1:1 complex between acrylonitrile (CH2=-CHCN) and water has been characterized spectroscopically in the millimeter wave range (59.6-74.4 GHz) using a Free Jet Absorption Millimeter Wave spectrometer. Precise values of the rotational and quartic centrifugal distortion constants have been obtained from the measured frequencies of the normal and isotopically substituted water moiety (DOH, DOD, (HOH)-O-18). Structural parameters have been estimated from the rotational constants and their differences among isotopologues: the complex has a planar structure with the two subunits held together by a O-H center dot center dot center dot N (2.331(3) angstrom) and a C- H center dot center dot center dot O (2.508(4) angstrom) interaction. The ab initio intermolecular binding energy, obtained at the counterpoise corrected MP2/aug-cc-pVTZ level of calculation, is D-e = 24.4 kJ mol(-1)
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| 4. |
- Chien, Yu-Chuan, 1990-, et al.
(författare)
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Mechanistic Insights on the Mesoscale in the Positive Electrode of Lithium–Sulfur Batteries
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Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- A comprehensive description of the electrochemical processes in the positive electrodeof lithium–sulfur batteries is critical to the enhancement of sulfur utilization. However,the discharge mechanisms are complicated due to the various reactions in multiplephases and the tortuosity of the highly porous carbon matrix. While previous studieshave focused on the precipitation of Li2S, the effect of the limited mass transport insidethe micro-/mesopores of an electrode with optimized surface area have largely beenneglected. In this work, operando small-angle scattering with three different contrasts,and wide-angle scattering, has been performed with simultaneous resistance measure-ment of internal and diffusion. The results indicate that both electrode passivation andcomplete pore blockage are unlikely since the precipitates are surrounded by the elec-trolyte and grow mostly in number, not in size. The difference between the small- andwide-angle scattering reveals the amorphous discharge products at a low C-rate. Furtheranalyses demonstrate the correlation between the diffusion resistance and the contrastin the mesopores at the end of discharge, which suggests that Li-ion deficiency is thelimiting factor of sulfur utilization at a medium C-rate.
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| 5. |
- Richard, Lionel, et al.
(författare)
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Quasi-Lie structure of σ-derivations of C[t±1]
- 2008
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Ingår i: Journal of Algebra. - : Elsevier BV. - 0021-8693 .- 1090-266X. ; 319:3, s. 1285-1304
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Tidskriftsartikel (refereegranskat)abstract
- Hartwig, Larsson and Silvestrov in [J.T. Hartwig, D. Larsson, S.D. Silvestrov, Deformations of Lie algebras using σ-derivations, J. Algebra 295 (2) (2006) 314–361] defined a bracket on σ-derivations of a commutative algebra. We show that this bracket preserves inner derivations, and based on this obtain structural results providing new insights into σ-derivations on Laurent polynomials in one variable.
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