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Modeling the Anharmonic Infrared Emission Spectra of PAHs: Application to the Pyrene Cation 多环芳烃的非谐波红外发射光谱建模:在芘阳离子中的应用
Pub Date : 2020-11-04 DOI: 10.1051/EAS/1146009
M. Basire, P. Parneix, T. Pino, P. Bréchignac, F. Calvo
The IR emission cascade from the pyrene cation due to a broad band optical excitation is simulated using kinetic Monte Carlo. Anharmonicities of the ground electronic state potential energy surface are taken into account in the transition energies, the microcanonical densities of states, and the rate of hydrogen loss through various statistical theories. The emission spectral features of the “3.3”, “6.2” and “11.2” μ m bands are computed for different blackbody temperatures.
利用动力学蒙特卡罗模拟了芘阳离子在宽频带光激发下的红外发射级联。通过各种统计理论,在跃迁能、态微正则密度和氢损失率中考虑了基态势能面的非调和性。计算了不同黑体温度下“3.3”、“6.2”和“11.2”μ m波段的发射光谱特征。
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引用次数: 9
Experimental Studies of the Dissociative Recombination Processes for the C6D+ 6 and C6D+ 7 Ions C6D+ 6和C6D+ 7离子解离重组过程的实验研究
Pub Date : 2020-11-04 DOI: 10.1051/EAS/1146026
M. Hamberg, E. Vigren, R. Thomas, V. Zhaunerchyk, M. Zhang, S. Trippel, M. Kamińska, I. Kashperka, M. A. Ugglas, A. Källberg, A. Simonsson, A. Paál, J. Semaniak, M. Larsson, W. Geppert
We have investigated the dissociative recombination (DR) of the C 6 D 6 + and C 6 D 7 + ions using the CRYRING heavy-ion storage ring at Stockholm University, Sweden. The dissociative recombination branching ratios were determined at minimal collision energy, showing that the DR of both ions was dominated by pathways keeping the carbon atoms together in one product. The absolute reaction cross sections for the titular ions are best fitted by σ (E cm  [eV]) = 1.3 ± 0.4 × 10 -15 (E cm  [eV]) −1.19 ± 0.02 cm 2 (C 6 D 6 + ) and σ (E cm  [eV]) = 1.1 ± 0.3 ×  10 -15 (E cm  [eV]) −1.33 ± 0.02 cm 2 (C 6 D 7 + ) in the intervals 3-300 meV and 3-200 meV respectively. The thermal rate constants of the titular reactions are best described by: k(T) = 1.3 ± 0.4 × 10 -6 (T/300) −0.69 ± 0.02 cm 3 s -1 for C 6 D 6 + and k(T) = 2.0 ± 0.6 × 10 -6 (T/300) −0.83 ± 0.02 cm 3 s -1 for C 6 D 7 + . These expressions correlates well with earlier flowing afterglow studies on the same process.
我们利用瑞典斯德哥尔摩大学的CRYRING重离子储存环研究了c6d6 +和c6d7 +离子的解离重组(DR)。在最小碰撞能量下确定了解离重组分支比,表明两个离子的DR主要是由保持碳原子在一个产物中在一起的途径决定的。在3 ~ 300 meV和3 ~ 200 meV范围内,分别用σ (E cm [eV]) = 1.3±0.4 × 10 -15 (E cm [eV]) - 1.19±0.02 cm 2 (c6d6 +)和σ (E cm [eV]) = 1.1±0.3 × 10 -15 (E cm [eV]) - 1.33±0.02 cm 2 (c6d7 +)来拟合名义离子的绝对反应截面。对于c6d6 +, k(T) = 1.3±0.4 × 10 -6 (T/300)−0.69±0.02 cm 3 s -1;对于c6d7 +, k(T) = 2.0±0.6 × 10 -6 (T/300)−0.83±0.02 cm 3 s -1。这些表达式与先前对同一过程的流动余辉的研究有很好的相关性。
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引用次数: 3
Spectroscopy of Protonated and Deprotonated PAHs 质子化和去质子化多环芳烃的光谱分析
Pub Date : 2020-11-04 DOI: 10.1051/EAS/1146038
M. Hammonds, A. Candian
The spectroscopic properties of protonated and deprotonated PAHs are investigated through Density Functional Theory (DFT) cal- culations, with reference to their potential astrophysical significance. Attention is focussed on electronic and rotational spectra.
通过密度泛函理论(DFT)计算研究了质子化和去质子化多环芳烃的光谱性质,并参考了它们潜在的天体物理意义。注意力集中在电子和旋转光谱上。
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引用次数: 5
Dialectics of the PAH Abundance Trend with Metallicity 多环芳烃丰度趋势与金属丰度的辩证关系
Pub Date : 2020-11-04 DOI: 10.1051/EAS/1146004
F. Galliano
This paper reviews the various processes that have been pro- posed to explain the observed trend of PAH strength with metallicity. It summarizes a study showing that, although PAH destruction by hard radiation is important in low-metallicity environments, it is not suffi- cient to explain their paucity. In these systems, the deficiency of their formation mechanism, related to stellar evolution, has to be invoked.
本文综述了用于解释多环芳烃强度随金属丰度变化趋势的各种方法。它总结了一项研究表明,尽管硬辐射对多环芳烃的破坏在低金属丰度环境中很重要,但这不足以解释它们的缺乏。在这些系统中,必须援引与恒星演化有关的形成机制的缺陷。
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引用次数: 0
VUV Photochemistry of PAHs Trapped in Interstellar Water Ice 星际水冰中多环芳烃的紫外光化学研究
Pub Date : 2020-11-04 DOI: 10.1051/EAS/1146027
J. Bouwman, H. Cuppen, L. Allamandola, H. Linnartz
The mid-infrared emission of Polycyclic Aromatic Hydrocarbons is found in many phases of the interstellar medium. Towards cold dense clouds, however, the emission is heavily quenched. In these regions molecules are found to efficiently freeze-out on interstellar grains forming thin layers of ices. PAHs are highly non-volatile molecules and are also expected to freeze-out. PAHs trapped in interstellar ices are likely to participate in the overall chemistry, leading to the formation of cations and complex molecules in the solid-state. The work presented here aims to experimentally study the chemical reactions that PAHs undergo upon vacuum ultraviolet irradiation when trapped in interstellar H 2 O ice.
在星际介质的许多相中都发现了多环芳烃的中红外辐射。然而,在寒冷稠密的云层中,辐射被严重熄灭。在这些区域,分子被发现有效地冻结在星际颗粒上,形成薄层冰。多环芳烃是高度不挥发的分子,预计也会被冻结。被困在星际冰中的多环芳烃很可能参与了整个化学过程,导致固态中阳离子和复杂分子的形成。本研究的目的是通过实验研究多环芳烃在真空紫外线照射下被困在星际h2o冰中的化学反应。
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引用次数: 1
PAHs and Astrobiology 多环芳烃与天体生物学
Pub Date : 2020-11-04 DOI: 10.1051/EAS/1146032
L. Allamandola
In dense molecular clouds, the birthplace of stars and planets, interstellar atoms and molecules freeze onto extremely cold dust and ice particles. These ices are processed by ultraviolet light and cosmic rays forming hundreds of far more complex species, some of astrobiological interest. Eventually, these rain down on primordial planets where they take part in the young chemistry on these new worlds. Although the IR spectroscopy and energetic processing of interstellar ice analogs have been studied for nearly 30 years, similar studies of PAH containing ices have only just begun. This paper presents recent results from laboratory studies on the vacuum ultraviolet (VUV) photochemistry of PAHs in water ice at low temperatures to assess the roles they play in the photochemical evolution of interstellar ices and their relevance to astrobiology. A number of “surprises” were found in these studies on PAH containing water-rich ices, indicating that PAHs likely play very important, unexpected roles in cosmic ice chemistry, physics and astrobiology.
在密集的分子云中,恒星和行星的诞生地,星际原子和分子冻结在极冷的尘埃和冰粒上。这些冰经过紫外线和宇宙射线的处理,形成了数百种复杂得多的物种,其中一些引起了天体生物学的兴趣。最终,这些雨滴落在原始行星上,在那里它们参与了这些新世界的年轻化学反应。虽然星际冰类似物的红外光谱和能量处理已经研究了近30年,但对含有多环芳烃的冰的类似研究才刚刚开始。本文介绍了低温下水冰中多环芳烃(PAHs)的真空紫外(VUV)光化学的最新实验室研究结果,以评估它们在星际冰的光化学演化中所起的作用及其与天体生物学的相关性。在这些关于富含水的冰的多环芳烃的研究中发现了许多“惊喜”,表明多环芳烃可能在宇宙冰化学、物理学和天体生物学中发挥着非常重要的、意想不到的作用。
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引用次数: 13
PAH in Vectorized Three Dimensional Monte Carlo Dust Radiative Transfer Models 矢量三维蒙特卡罗尘埃辐射传输模型中的多环芳烃
Pub Date : 2020-11-04 DOI: 10.1051/EAS/1146030
R. Siebenmorgen, F. Heymann, E. Krügel
We present a Monte Carlo (MC) radiative transfer code for complex three dimensional dust distributions and include transiently heated PAH. The correctness of the code is confirmed by comparison with benchmark results. The method makes use of the parallelization capabilities of modern vectorized computing units like graphic cards. The computational speed grows linearly with the number of graphical processing units (GPU). On a conventional desktop PC, our code is up to a factor 100 faster when compared to other MC algorithms. As an example, we compute the dust emission of proto-planetary disks. We simulate how a mid-IR instrument mounted at a future 42 m ELT will detect such disks. Two cases are distinguished: a homogeneous disk and a disk with an outward migrating planet, producing a gap and a spiral density wave. We find that the resulting mid-IR spectra of both disks are almost identical. However, they can be distinguished at those wavelengths by coronographic, dual-band imaging. Finally, the emission of PAHs exposed to different radiation fields is computed. We demonstrate that PAH emission depends not only on the strength but also strongly on the hardness of the radiation, a fact which has often been neglected in previous models. We find that hard photons (>20  eV) easily dissociate all PAHs in the disks of T Tauri stars. To explain the low, but not negligible detection rate (<10%) of PAHs in T Tau disks, we suggest that turbulent motions act as a possible path for PAH survival.
我们提出了一个蒙特卡罗(MC)辐射传输代码,用于复杂的三维粉尘分布,包括瞬态加热的多环芳烃。通过与基准测试结果的比较,验证了代码的正确性。该方法利用了现代矢量化计算单元(如图形卡)的并行化能力。随着图形处理器(GPU)数量的增加,计算速度呈线性增长。在传统的桌面PC上,我们的代码比其他MC算法快100倍。作为一个例子,我们计算了原行星盘的尘埃发射。我们模拟了安装在未来42米ELT上的中红外仪器如何探测这些圆盘。区分了两种情况:均匀盘和有向外迁移行星的盘,产生间隙和螺旋密度波。我们发现两个圆盘的中红外光谱几乎相同。然而,它们可以通过日冕双波段成像在这些波长上进行区分。最后计算了不同辐射场下多环芳烃的释放量。我们证明了多环芳烃的发射不仅取决于辐射的强度,而且很大程度上取决于辐射的硬度,这一事实在以前的模型中经常被忽视。我们发现硬光子(>20 eV)很容易解离金牛座T星盘中的所有多环芳烃。为了解释T Tau盘中PAHs的低但不可忽略的检出率(<10%),我们认为湍流运动是PAH存活的可能途径。
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引用次数: 0
Astronomical Models of PAHs and Dust 多环芳烃和尘埃的天文模型
Pub Date : 2011-12-01 DOI: 10.1051/EAS/1146003
B. Draine
Physical dust models which include a PAH component are quite successful in reproducing the measured extinction vs. wavelength in the Milky Way, the infrared (IR) emission observed from Milky Way regions and other galaxies, and a number of other observational constraints. Many of the adopted PAH properties are necessarily highly idealized. The observed variations in the 7.7 μ m/11.3 μ m band ratio can be reproduced by varying the PAH ionization balance. Changing the spectrum of the starlight heating the PAHs affects the overall strength of the PAH emission (relative to total IR), but has relatively little effect on the 7.7 μ m/11.3 μ m band ratio.
包含多环芳烃成分的物理尘埃模型非常成功地再现了银河系中测量到的消光与波长,从银河系区域和其他星系观测到的红外(IR)发射,以及许多其他观测约束。许多采用的多环芳烃特性都是高度理想化的。7.7 μ m/11.3 μ m波段比的变化可以通过改变多环芳烃的电离平衡来重现。改变星光加热多环芳烃的光谱会影响多环芳烃发射的总强度(相对于总红外光谱),但对7.7 μ m/11.3 μ m波段比的影响相对较小。
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引用次数: 12
Search for far-IR PAH Bands with Herschel: Modelling and Observational Approaches 用赫歇尔搜索远红外多环芳烃波段:建模和观测方法
Pub Date : 2011-12-01 DOI: 10.1051/EAS/1146013
C. Joblin, G. Mulas, G. Malloci, E. Bergin
Herschel opens the possibility to detect the low-frequency vibrational bands of individual polycyclic aromatic hydrocarbon (PAH) molecules and therefore to progress in our understanding of the nature of these species and the properties of the environments from which they emit. However, unless one individual molecule dominates the PAH family, this detection will not be straightforward and it is necessary to optimise the observational search with an educated guess of the band profiles and intensities. Such educated guess can be obtained from models that include a detailed description of the molecular properties (anharmonicity, rotation...) in the modelling of the cooling cascade of the emitting species. First results are expected soon from the observation of the Orion Bar as part of the HEXOS Herschel key program.
赫歇尔开启了检测单个多环芳烃(PAH)分子的低频振动带的可能性,从而在我们对这些物种的性质和它们释放的环境特性的理解方面取得了进展。然而,除非一个单独的分子在多环芳烃家族中占主导地位,否则这种检测将不是直截了当的,有必要通过对带谱和强度的有根据猜测来优化观测搜索。这种有根据的猜测可以从模型中得到,这些模型包括对发射物质冷却级联模型中分子性质(非调和性、旋转等)的详细描述。作为HEXOS赫歇尔关键项目的一部分,对猎户座酒吧的观测预计很快就会得到第一批结果。
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引用次数: 7
Atypical Dust Species in the Ejecta of Classical Novae 经典新星喷出物中的非典型尘埃
Pub Date : 2011-12-01 DOI: 10.1051/EAS/1146042
L. Helton, A. Evans, C. Woodward, R. Gehrz
A classical nova outburst arises from a thermonuclear run- away in the hydrogen-rich material accreted onto the surface of a white dwarf in a binary system. These explosions can produce copious amounts of heavy element enriched material that are ejected violently into the surrounding interstellar medium. In some novae, conditions in the ejecta are suitable for the formation of dust of various compositions, including silicates, amorphous carbon, silicon carbide, and hydrocar- bons. Multiple dust grain types are sometimes produced in the same system. CO formation in novae may not reach saturation, thus in- validating the usual paradigm in which the C:O ratio determines the dust species. A few novae, such as V705 Cas and DZ Cru, have ex- hibited emission features near 6, 8, and 11 µm that are similar to "Unidentified Infrared" (UIR) features, but with significant differences in position and band structure. Here, we present Spitzer IRS spectra of two recent dusty novae, V2361 Cyg and V2362 Cyg, that harbor similar peculiar emission structures superimposed on features arising from carbonaceous grains. In other astronomical objects, such as star forming regions and young stellar objects, emission peaks at 6.2, 7.7, and 11.3 µm have been associated with polycyclic aromatic hydro- carbon (PAH) complexes. We suggest that hydrogenated amorphous carbon (HAC) may be the source of these features in novae based upon the spectral behavior of the emission features and the conditions under which the dust formed.
典型的新星爆发是由在双星系统中吸积到白矮星表面的富氢物质中的热核逃逸引起的。这些爆炸会产生大量富含重元素的物质,这些物质会猛烈地喷射到周围的星际介质中。在一些新星中,喷出物的条件适合形成各种成分的尘埃,包括硅酸盐、非晶碳、碳化硅和碳氢化合物。在同一系统中有时会产生多种粉尘颗粒类型。新星中CO的形成可能不会达到饱和,因此验证了通常的模式,即C:O比率决定尘埃的种类。少数新星,如V705 Cas和DZ Cru,在6、8和11µm附近显示出与“不明红外”(UIR)特征相似的发射特征,但在位置和波段结构上有显著差异。在这里,我们展示了两个最近尘埃新星V2361 Cyg和V2362 Cyg的斯皮策IRS光谱,它们具有相似的特殊发射结构,叠加在碳质颗粒产生的特征上。在其他天体中,如恒星形成区和年轻恒星天体,在6.2、7.7和11.3µm处的发射峰与多环芳烃(PAH)配合物有关。根据发射特征的光谱行为和尘埃形成的条件,我们认为氢化非晶碳(HAC)可能是新星中这些特征的来源。
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引用次数: 9
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PAHs and the Universe
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