Dataset Information

Computational Assignment of Tantalum-related Strong Absorption Peaks in the Infrared Spectrum of Potassium Heptafluorotantalate.

ABSTRACT: Tantalum (Ta) is a valuable and rare metal that is extensively used in the production of implant materials and high-performance capacitors. However, a convenient and effective method for the separation of Ta from other compounds has yet to be developed. On the basis of first-principle density functional theory (DFT), we simulated the vibrational spectrum of potassium heptafluorotantalate (K₂TaF₇). By performing a dynamics analysis of vibrational modes, we assigned peaks in infrared (IR) absorption and Raman scattering spectra to their corresponding vibrations. We focused on the strong IR absorption peaks of Ta-related vibrational modes in K₂TaF₇ and concluded that three observed IR absorption peaks, at 285, 315, and 530 cm^-1, are good candidates. Provided with high power radiation at these three frequencies (at about 8.55, 9.45, and 15.9 THz), the good efficiency of photon-phonon resonance absorption will facilitate Ta separation from a compound.

SUBMITTER: Li YN

PROVIDER: S-EPMC10785323 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature

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Computational Assignment of Tantalum-related Strong Absorption Peaks in the Infrared Spectrum of Potassium Heptafluorotantalate.

Li Yi-Ning YN Guo Qing Q Liu Si-Cheng SC Liu Xiao-Yan XY Jiang Yan Y Yin Yi Y Zhang Peng P

ACS omega 20231227 1

Tantalum (Ta) is a valuable and rare metal that is extensively used in the production of implant materials and high-performance capacitors. However, a convenient and effective method for the separation of Ta from other compounds has yet to be developed. On the basis of first-principle density functional theory (DFT), we simulated the vibrational spectrum of potassium heptafluorotantalate (K<sub>2</sub>TaF<sub>7</sub>). By performing a dynamics analysis of vibrational modes, we assigned peaks in ...[more]

PMID: 38222501

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Project description:Transcranial near-infrared stimulation (tNIRS) has been proposed as a tool to modulate cortical excitability. However, the underlying mechanisms are not clear where the heating effects on the brain tissue needs investigation due to increased near-infrared (NIR) absorption by water and fat. Moreover, the risk of localized heating of tissues (including the skin) during optical stimulation of the brain tissue is a concern. The challenge in estimating localized tissue heating is due to the light interaction with the tissues' constituents, which is dependent on the combination ratio of the scattering and absorption properties of the constituent. Here, apart from tissue heating that can modulate the cortical excitability ("photothermal effects"); the other mechanism reported in the literature is the stimulation of the mitochondria in the cells which are active in the adenosine triphosphate (ATP) synthesis. In the mitochondrial respiratory chain, Complex IV, also known as the cytochrome c oxidase (CCO), is the unit four with three copper atoms. The absorption peaks of CCO are in the visible (420-450 nm and 600-700 nm) and the near-infrared (760-980 nm) spectral regions, which have been shown to be promising for low-level light therapy (LLLT), also known as "photobiomodulation". While much higher CCO absorption peaks in the visible spectrum can be used for the photobiomodulation of the skin, 810 nm has been proposed for the non-invasive brain stimulation (using tNIRS) due to the optical window in the NIR spectral region. In this article, we applied a computational approach to delineate the "photothermal effects" from the "photobiomodulation", i.e., to estimate the amount of light absorbed individually by each chromophore in the brain tissue (with constant scattering) and the related tissue heating. Photon migration simulations were performed for motor cortex tNIRS based on a prior work that used a 500 mW cm - 2 light source placed on the scalp. We simulated photon migration at 630 nm and 700 nm (red spectral region) and 810 nm (near-infrared spectral region). We found a temperature increase in the scalp below 0.25 °C and a minimal temperature increase in the gray matter less than 0.04 °C at 810 nm. Similar heating was found for 630 nm and 700 nm used for LLLT, so photothermal effects are postulated to be unlikely in the brain tissue.

Dataset Information

Computational Assignment of Tantalum-related Strong Absorption Peaks in the Infrared Spectrum of Potassium Heptafluorotantalate.

Publications

Computational Assignment of Tantalum-related Strong Absorption Peaks in the Infrared Spectrum of Potassium Heptafluorotantalate.

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