Experimental and simulated infrared spectroscopic studies of the interaction of ethylene on a MFI zeolite

Bernardet, Véronique; Decrette, A.; Simon, Jean-Marc; Bertrand, O.; Weber, Guy; Bellat, Jean‐Pierre

doi:10.1080/0026897042000274757

Cited by 15 publications

(16 citation statements)

References 25 publications

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“…The results obtained are consistent with the data in [10]. In both cases, we observe shifts of the bands toward longer wavelengths in the spectrum.…”

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confidence: 94%

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IR spectroscopy of the structural states of ethylene in aerogel nanopores

et al. 2010

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We have investigated for the first time the combination vibrational absorption bands ν 5 + ν 9 and ν 1 + ν 11 of ethylene adsorbed by nanopores of a silicon dioxide aerogel in the 5800-6300 cm -1 region. Our measurements show significant differences in the absorption spectra of gas-phase ethylene and ethylene found in the nanoporous structure of the aerogel, including a change in the shape of the absorption band contours, their frequency shift, and an increase in the absorption intensity.

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“…The results obtained are consistent with the data in [10]. In both cases, we observe shifts of the bands toward longer wavelengths in the spectrum.…”

supporting

confidence: 94%

“…We conclude that in the investigated pressure region, adsorbed ethylene is found in the same bound state. The results we obtained on the absorption spectra of combination bands, together with the data in [10], can be used to construct a more exact model of the process of ethylene adsorption.…”

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confidence: 96%

IR spectroscopy of the structural states of ethylene in aerogel nanopores

et al. 2010

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“…Ethylene molecules present a particular interest in the context of adsorption on nanoporous solids such as zeolites [45,46]. The huge electric fields arising inside the cavities of such crystals could lead to interesting alignment phenomena.…”

Section: Discussionmentioning

confidence: 99%

Field-free one-dimensional alignment of ethylene molecule

et al. 2006

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We report an experimental study of nonadiabatic laser-induced molecular alignment of ethylene ͑C 2 H 4 ͒ using a linearly polarized short laser pulse of moderate intensity. The information about the confinement of the C v C bond axis along the direction of the applied electric field is obtained by measuring the depolarization of a second short pulse of weak intensity interacting with the molecules after they have been exposed to the first pulse. The experimental data are compared with the numerical simulation of the Schrödinger equation written for the nonresonant interaction of an asymmetric top rigid rotor with a linearly polarized electric field. The field-free alignment is described by analyzing the time evolution of the angular distribution of the molecular axes together with the expectation value of the relevant squared direction cosine matrix elements.

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“…The dynamics of all the atoms (silicalite and ethylene) was governed by inter and intramolecular interaction potentials with no electrostatic potential. The potentials and the simulation procedures that we used were detailed elsewhere (Bernardet et al, 2004). …”

Section: Computational Proceduresmentioning

confidence: 99%

Infrared Spectroscopic Study of Ethylene Adsorbed on Silicalite: Experiments and Molecular Dynamics Simulation

et al. 2005

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The present paper deals with a fundamental infrared (IR) study of the interaction of a gas on a microporous adsorbent at room temperature. Both in situ FTIR spectroscopy and molecular dynamics simulation were carried out to investigate the adsorption process of ethylene on a siliceous ZSM-5 zeolite at 300 K. Orthorhombic aggregates of 18 unit cells of silicalite and molecules of ethylene were simulated using a full atomic model. At a first step, FTIR spectra of the zeolite and the adsorptive were computed separately and compared with experimental spectra. At the second step, spectra of zeolite and ethylene adsorbed were calculated at different loadings and analyzed in shape, location and area, with regard to experimental results. Simulated and experimental data were in good agreement and characterized a continuous adsorption process.

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Experimental and simulated infrared spectroscopic studies of the interaction of ethylene on a MFI zeolite

Cited by 15 publications

References 25 publications

IR spectroscopy of the structural states of ethylene in aerogel nanopores

IR spectroscopy of the structural states of ethylene in aerogel nanopores

Field-free one-dimensional alignment of ethylene molecule

Infrared Spectroscopic Study of Ethylene Adsorbed on Silicalite: Experiments and Molecular Dynamics Simulation

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