分类: 天文学 >> 天文学 提交时间: 2023-02-19
摘要: Supervised machine learning models are trained with various molecular descriptors to predict infrared emission spectra of interstellar polycyclic aromatic hydrocarbons. We demonstrate that a feature importance analysis based on the random forest algorithm can be utilized to explore the physical correlation between emission features. Astronomical correlations between infrared bands are analyzed as examples of demonstration by finding the common molecular fragments responsible for different bands, which improves the current understanding of the long-observed correlations. We propose a way to quantify the band correlation by measuring the similarity of the feature importance arrays of different bands, via which a correlation map is obtained for emissions in the out-of-plane bending region. Moreover, a comparison between the predictions using different combinations of descriptors underscores the strong prediction power of the extended-connectivity molecular fingerprint, and shows that the combinations of multiple descriptors of other types in general lead to improved predictivity.
分类: 物理学 >> 地球物理学、天文学和天体物理学 提交时间: 2024-01-09 合作期刊: 《Research in Astronomy and Astrophysics》
摘要: Density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of DFT calculations in understanding the chemistry that occurs in star-forming regions. We survey investigations into the formation of biologically relevant compounds such as nucleobases in the interstellar medium, and also cover the formation of both achiral and chiral amino acids, as well as biologically relevant molecules such as sugars, and nitrogen-containing polycyclic aromatic hydrocarbons. Additionally, DFT calculations are used to estimate the potential barriers for chemical reactions in astronomical environments. We conclude by noting several areas that require more research, such as the formation pathways of chiral amino acids, complex sugars, and other biologically important molecules, and the role of environmental factors in the formation of interstellar biomolecules.
分类: 光学 >> 量子光学 提交时间: 2023-02-22
摘要: Whispering gallery mode (WGM) microcavities can efficiently store and manipulate light with strong light confinement and long photon lifetime, while coupling light into and from WGMs is intrinsically hindered by their unique feature of rotational symmetry. Here, a scattering-assisted liquid crystal (LC) micropillar WGM laser is proposed. WGM lasing at the surface of the micropillar is obviously enhanced by fluorescence scattering in the core of the micropillar. Besides, weak scattering of LC molecules also builds efficient coupling channels between the laser modes and the axial transmission modes of the micropillar-based waveguide, providing an all-in-one liquid WGM laser with functions of self-seeding and self-guiding. Furthermore, based on the hysteresis characteristics of the electrically anchored LC molecules under the interaction of thermal force, an erasable read-write liquid memory device is proposed, paving the way for the application of logic-controllable WGM lasers in optical storage and optical control.
分类: 天文学 >> 天文学 提交时间: 2023-02-19
摘要: The composition and structure of interstellar dust are important and complex for the study of the evolution of stars and the \textbf{interstellar medium} (ISM). However, there is a lack of corresponding experimental data and model theories. By theoretical calculations based on ab-initio method, we have predicted and geometry optimized the structures of Carbon-rich (C-rich) dusts, carbon ($^{12}$C), iron carbide (FeC), silicon carbide (SiC), even silicon ($^{28}$Si), iron ($^{56}$Fe), and investigated the optical absorption coefficients and emission coefficients of these materials in 0D (zero$-$dimensional), 1D, and 2D nanostructures. Comparing the \textbf{nebular spectra} of the supernovae (SN) with the coefficient of dust, we find that the optical absorption coefficient of the 2D $^{12}$C, $^{28}$Si, $^{56}$Fe, SiC and FeC structure corresponds to the absorption peak displayed in the infrared band (5$-$8) $\mu$$m$ of the spectrum at 7554 days after the SN1987A explosion. And it also corresponds to the spectrum of 535 days after the explosion of SN2018bsz, when the wavelength in the range of (0.2$-$0.8) and (3$-$10) $\mu$$m$. Nevertheless, 2D SiC and FeC corresponds to the spectrum of 844 days after the explosion of SN2010jl, when the wavelength is within (0.08$-$10) $\mu$$m$. Therefore, FeC and SiC may be the second type of dust in SN1987A corresponding to infrared band (5$-$8) $\mu$$m$ of dust and may be in the ejecta of SN2010jl and SN2018bsz.