Pub Date : 2024-11-12DOI: 10.1016/j.jqsrt.2024.109252
O. Muñoz , E. Frattin , J. Martikainen , D. Guirado , M. Passas-Varo , J. Escobar-Cerezo , F.J. García-Izquierdo , J.C. Gómez-Martín , Z. Gray , T. Jardiel , F. Moreno , A.J. Ocaña , M. Peiteado , A.T. Gallego-Calvente , H. Volten
We present an update to the Granada–Amsterdam Light Scattering Database (https://scattering.iaa.es/), which includes experimental data from both the IAA-Cosmic Dust Laboratory in Granada and the Amsterdam light scattering setup. The updated version features an expanded collection of samples and a more user-friendly interface. We have extended the size range of our mineral samples to mm-cm-sized single particles. Additionally, we have added the diffuse reflectance spectra of some of our powder samples and, from these spectra, obtained the corresponding refractive indices (200 nm–2000 nm). We have also incorporated synthetic scattering matrices defined across the entire scattering angle range (0° to 180°) for most of the powder samples contained in the database. Data in the database are freely available under the request of citation of this paper and the paper in which the data are published.
{"title":"Update Granada–Amsterdam Light Scattering Database","authors":"O. Muñoz , E. Frattin , J. Martikainen , D. Guirado , M. Passas-Varo , J. Escobar-Cerezo , F.J. García-Izquierdo , J.C. Gómez-Martín , Z. Gray , T. Jardiel , F. Moreno , A.J. Ocaña , M. Peiteado , A.T. Gallego-Calvente , H. Volten","doi":"10.1016/j.jqsrt.2024.109252","DOIUrl":"10.1016/j.jqsrt.2024.109252","url":null,"abstract":"<div><div>We present an update to the Granada–Amsterdam Light Scattering Database (<span><span>https://scattering.iaa.es/</span><svg><path></path></svg></span>), which includes experimental data from both the IAA-Cosmic Dust Laboratory in Granada and the Amsterdam light scattering setup. The updated version features an expanded collection of samples and a more user-friendly interface. We have extended the size range of our mineral samples to mm-cm-sized single particles. Additionally, we have added the diffuse reflectance spectra of some of our powder samples and, from these spectra, obtained the corresponding refractive indices (200 nm–2000 nm). We have also incorporated synthetic scattering matrices defined across the entire scattering angle range (0° to 180°) for most of the powder samples contained in the database. Data in the database are freely available under the request of citation of this paper and the paper in which the data are published.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"331 ","pages":"Article 109252"},"PeriodicalIF":2.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-08DOI: 10.1016/j.jqsrt.2024.109265
Q. Ma , C. Boulet
The N2-, O2, and air-broadened halfwidths of CH3CN lines in the parallel ν4 band have been calculated, along with the relaxation matrices W. These calculations employ our modified and refined versions of the Robert-Bonamy formalism and use all potential parameters from the literature without adjustments. Extensive comparisons between the predicted N2-broadened halfwidths in the qR and qP branches from the models at T = 296 K and experimental measurements are presented, showing that our latest model very closely matches the measurements. For the qQ branch, where measurements are unavailable, we compare our N2-broadened halfwidths with the converted air-broadened data from HITRAN 2008, obtaining similarly good agreement. The variation in the j and k dependencies of the N2-broadened halfwidths is discussed in detail. Additionally, the theoretically determined conversion factor from N2- to air-broadening is provided. Finally, based on our theoretical calculations of N2-broadened halfwidths of the qR(j,3) lines at five different temperatures, ranging from 250 K to 350 K, the temperature exponent N is determined and its dependence on j is analyzed.
这些计算采用了我们对罗伯特-博纳米形式主义的修改和完善版本，并使用了文献中的所有电势参数，未作任何调整。在 T = 296 K 时，模型预测的 qR 和 qP 支 N2 扩宽半宽与实验测量结果进行了广泛的比较，结果表明我们的最新模型与测量结果非常接近。对于没有测量数据的 qQ 支，我们将我们的 N2 展宽半宽与来自 HITRAN 2008 的转换空气展宽数据进行了比较，得到了类似的良好一致性。我们详细讨论了 N2 扩增半宽的 j 和 k 依赖性变化。此外，还提供了从 N2-到空气增宽的理论确定的转换系数。最后，根据我们对从 250 K 到 350 K 五种不同温度下 qR(j,3) 线的 N2 扩宽半宽的理论计算，确定了温度指数 N 并分析了它与 j 的关系。
{"title":"The j and k dependencies of N2-, O2-, and air-broadened halfwidths of the CH3CN molecule","authors":"Q. Ma , C. Boulet","doi":"10.1016/j.jqsrt.2024.109265","DOIUrl":"10.1016/j.jqsrt.2024.109265","url":null,"abstract":"<div><div>The N<sub>2</sub>-, O<sub>2</sub>, and air-broadened halfwidths of CH<sub>3</sub>CN lines in the parallel ν<sub>4</sub> band have been calculated, along with the relaxation matrices W. These calculations employ our modified and refined versions of the Robert-Bonamy formalism and use all potential parameters from the literature without adjustments. Extensive comparisons between the predicted N<sub>2</sub>-broadened halfwidths in the qR and qP branches from the models at <em>T</em> = 296 K and experimental measurements are presented, showing that our latest model very closely matches the measurements. For the qQ branch, where measurements are unavailable, we compare our N<sub>2</sub>-broadened halfwidths with the converted air-broadened data from HITRAN 2008, obtaining similarly good agreement. The variation in the j and k dependencies of the N<sub>2</sub>-broadened halfwidths is discussed in detail. Additionally, the theoretically determined conversion factor from N<sub>2</sub>- to air-broadening is provided. Finally, based on our theoretical calculations of N<sub>2</sub>-broadened halfwidths of the qR(j,3) lines at five different temperatures, ranging from 250 K to 350 K, the temperature exponent <em>N</em> is determined and its dependence on j is analyzed.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"330 ","pages":"Article 109265"},"PeriodicalIF":2.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-08DOI: 10.1016/j.jqsrt.2024.109264
N.H. Ngo , H. Tran
Line-shape parameters for self-broadened CO2 transitions are predicted for temperatures ranging from 296 K to 1250 K, using requantized molecular dynamics simulations (rCMDS). The line broadening coefficient, the speed dependence component and the first-order line-mixing coefficient for lines with rotational quantum number from 2 to 100, have been determined from fits of the rCMDS spectra with the Voigt and speed dependent Voigt profiles. These parameters and their temperature dependence were compared with recent high-quality measurements at both room and high temperatures, showing good agreements for all considered parameters. In particular, this study highlights that the temperature dependence of the speed dependent Voigt line broadening coefficient in the HITRAN database needs to be corrected. Additionally, we demonstrate that the temperature dependence for the speed-dependence of the line broadening differs from that of the line broadening, contrary to the assumption widely used in the literature. These findings confirm the quality of theoretical predictions using rCMDS. The data provided can be used to complete and improve spectroscopic databases for various applications.
{"title":"Line-shape parameters and their temperature dependence for self-broadened CO2 lines in the 296 K- 1250 K range by requantized classical molecular dynamics simulations","authors":"N.H. Ngo , H. Tran","doi":"10.1016/j.jqsrt.2024.109264","DOIUrl":"10.1016/j.jqsrt.2024.109264","url":null,"abstract":"<div><div>Line-shape parameters for self-broadened CO<sub>2</sub> transitions are predicted for temperatures ranging from 296 K to 1250 K, using requantized molecular dynamics simulations (rCMDS). The line broadening coefficient, the speed dependence component and the first-order line-mixing coefficient for lines with rotational quantum number from 2 to 100, have been determined from fits of the rCMDS spectra with the Voigt and speed dependent Voigt profiles. These parameters and their temperature dependence were compared with recent high-quality measurements at both room and high temperatures, showing good agreements for all considered parameters. In particular, this study highlights that the temperature dependence of the speed dependent Voigt line broadening coefficient in the HITRAN database needs to be corrected. Additionally, we demonstrate that the temperature dependence for the speed-dependence of the line broadening differs from that of the line broadening, contrary to the assumption widely used in the literature. These findings confirm the quality of theoretical predictions using rCMDS. The data provided can be used to complete and improve spectroscopic databases for various applications.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"331 ","pages":"Article 109264"},"PeriodicalIF":2.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142656785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-07DOI: 10.1016/j.jqsrt.2024.109256
Zhen Wang
Under a general approximation of multiple scattering paths involving small-angle scatterings interspersed with occasional large-angle scatterings, we performed Monte Carlo vector radiative transfer simulations to investigate the spatial and temporal distribution of the reduced Mueller matrix (RMM) of lidar returns from water clouds. Our findings indicate that the normalized RMM elements and are highly affected by two types of scattering plane randomizations: the overall rotation of scattering planes along multiple scattering paths, and the correlation of the rotation of scattering planes along sub-paths separated by large-angle scatterings. The simulation results reveal that the specific geometries of lidar multiple scattering paths, driven by strong forward-scattering in water clouds, result in the two scattering plane randomizations producing markedly different effects on the linear polarization. This insight not only elucidates the varying decline rates in linearly cross-polarized pattern contrast and linear polarization degree observed in current on-beam lidars but also establishes a basis for analyzing polarized signals in potential future off-beam lidar systems.
{"title":"Impacts of scattering plane randomization on lidar multiple scattering polarization signals from water clouds","authors":"Zhen Wang","doi":"10.1016/j.jqsrt.2024.109256","DOIUrl":"10.1016/j.jqsrt.2024.109256","url":null,"abstract":"<div><div>Under a general approximation of multiple scattering paths involving small-angle scatterings interspersed with occasional large-angle scatterings, we performed Monte Carlo vector radiative transfer simulations to investigate the spatial and temporal distribution of the reduced Mueller matrix (RMM) of lidar returns from water clouds. Our findings indicate that the normalized RMM elements <span><math><msubsup><mrow><mover><mrow><mi>M</mi></mrow><mrow><mo>̃</mo></mrow></mover></mrow><mrow><mn>22</mn></mrow><mrow><mo>′</mo></mrow></msubsup></math></span> and <span><math><msubsup><mrow><mover><mrow><mi>M</mi></mrow><mrow><mo>̃</mo></mrow></mover></mrow><mrow><mn>33</mn></mrow><mrow><mo>′</mo></mrow></msubsup></math></span> are highly affected by two types of scattering plane randomizations: the overall rotation of scattering planes along multiple scattering paths, and the correlation of the rotation of scattering planes along sub-paths separated by large-angle scatterings. The simulation results reveal that the specific geometries of lidar multiple scattering paths, driven by strong forward-scattering in water clouds, result in the two scattering plane randomizations producing markedly different effects on the linear polarization. This insight not only elucidates the varying decline rates in linearly cross-polarized pattern contrast and linear polarization degree observed in current on-beam lidars but also establishes a basis for analyzing polarized signals in potential future off-beam lidar systems.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"330 ","pages":"Article 109256"},"PeriodicalIF":2.3,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-06DOI: 10.1016/j.jqsrt.2024.109242
Alec Owens , Tingting Chen , Christian Hill , Sebastian Mohr , Jonathan Tennyson
LiDB is a database of molecular radiative lifetimes (Owens et al., 2023), created to aid in the modelling of radiative effects in low-temperature plasmas. Here, we report the addition of atomic radiative lifetimes to LiDB. Datasets are generated for neutral and singly-charged atomic species based on energy levels, transitions, and transition probabilities extracted from the National Institute of Standards and Technology (NIST) Atomic Spectra Database (ASD). The main data output of LiDB is radiative lifetimes of atomic states defined uniquely by atomic term symbols and electronic configurations. The effects of the total angular momentum quantum number on the lifetimes are averaged over using an atomic state lumping procedure. LiDB also provides partial lifetimes which yield information on the dominant radiative decay channels from each state. Datasets are available for 35 neutral and 19 singly-charged atoms with new species to be added in the future. LiDB is freely available at www.exomol.com/lidb where users can dynamically view atomic and molecular datasets or use an application programming interface (API) to request data.
{"title":"LiDB: Database of atomic radiative lifetimes for plasma processes","authors":"Alec Owens , Tingting Chen , Christian Hill , Sebastian Mohr , Jonathan Tennyson","doi":"10.1016/j.jqsrt.2024.109242","DOIUrl":"10.1016/j.jqsrt.2024.109242","url":null,"abstract":"<div><div>LiDB is a database of molecular radiative lifetimes (Owens et al., 2023), created to aid in the modelling of radiative effects in low-temperature plasmas. Here, we report the addition of atomic radiative lifetimes to LiDB. Datasets are generated for neutral and singly-charged atomic species based on energy levels, transitions, and transition probabilities extracted from the National Institute of Standards and Technology (NIST) Atomic Spectra Database (ASD). The main data output of LiDB is radiative lifetimes of atomic states defined uniquely by atomic term symbols and electronic configurations. The effects of the total angular momentum quantum number <span><math><mi>J</mi></math></span> on the lifetimes are averaged over using an atomic state lumping procedure. LiDB also provides partial lifetimes which yield information on the dominant radiative decay channels from each state. Datasets are available for 35 neutral and 19 singly-charged atoms with new species to be added in the future. LiDB is freely available at <span><span>www.exomol.com/lidb</span><svg><path></path></svg></span> where users can dynamically view atomic and molecular datasets or use an application programming interface (API) to request data.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"330 ","pages":"Article 109242"},"PeriodicalIF":2.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-06DOI: 10.1016/j.jqsrt.2024.109241
Milan S. Dimitrijević , Magdalena D. Christova , Cristina Yubero , Sylvie Sahal-Bréchot
Our objective is to provide reliable Stark broadening data for Sn II spectral lines needed for astrophysics, plasma physics, fusion research, and different plasmas in laboratory and technology. We used the semiclassical perturbation method for the calculation of Stark broadening parameters, full widths at half intensity maximum and shifts for 44 spectral lines of singly charged tin ion (Sn II), for collisions with electrons and protons. The obtained results have been compared with the existing experimental and theoretical results and used to demonstrate the influence of Stark broadening mechanism on spectral lines of Sn II in stellar atmospheres.
{"title":"Stark broadening of Sn II spectral lines","authors":"Milan S. Dimitrijević , Magdalena D. Christova , Cristina Yubero , Sylvie Sahal-Bréchot","doi":"10.1016/j.jqsrt.2024.109241","DOIUrl":"10.1016/j.jqsrt.2024.109241","url":null,"abstract":"<div><div>Our objective is to provide reliable Stark broadening data for Sn II spectral lines needed for astrophysics, plasma physics, fusion research, and different plasmas in laboratory and technology. We used the semiclassical perturbation method for the calculation of Stark broadening parameters, full widths at half intensity maximum and shifts for 44 spectral lines of singly charged tin ion (Sn II), for collisions with electrons and protons. The obtained results have been compared with the existing experimental and theoretical results and used to demonstrate the influence of Stark broadening mechanism on spectral lines of Sn II in stellar atmospheres.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"330 ","pages":"Article 109241"},"PeriodicalIF":2.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, we propose an innovative design for nanoporous Si thin film (NPTF) solar cell, seamlessly integrated with semiconducting (CdSe)ZnS Quantum Dots (QDs), without the need for additional metal-dielectric interfaces to attain plasmonic like effects. The intricate network of randomized nano-scaled pores within thin film creates similar enhancement, complemented by QDs inducing excitonic resonances, and amplifying localized electromagnetic field density. To evaluate the spectral responses of the structure we use a supervised trained surrogate model. To train the model, we generate ground truth datasets by solving Maxwell's equations in the design domain and, subsequently, applying charge carrier dynamics model to evaluate the external quantum efficiency (EQE). To predict the spectral response for this stochastic design with randomized pore and QD positions, we feed the ground truth data to a customized Hybrid Deep Learning (HDL) model through in-vitro geometric features fused with dynamic features of QDs. The dynamic features are extracted using an electron dynamics (ED) study. We then evaluate the prediction accuracy of our HDL model. Results show that our designed model can predict absorptivity with an accuracy of R2 > 0.96, and EQE with an accuracy of R2 > 0.98. This investigation highlights the potential of coupling nanoporous thin film solar cells with QDs, an observed localized enhancement phenomenon, and HDL model to achieve high-performance thin-film solar cells, characterized by improved external quantum efficiency without using metal-dielectric interfaces.
{"title":"Using hybrid deep learning to predict spectral responses of quantum dot-embedded nanoporous thin-film solar cells","authors":"Farhin Tabassum , George-Rafael Domenikos , Shima Hajimirza","doi":"10.1016/j.jqsrt.2024.109258","DOIUrl":"10.1016/j.jqsrt.2024.109258","url":null,"abstract":"<div><div>In this study, we propose an innovative design for nanoporous Si thin film (NPTF) solar cell, seamlessly integrated with semiconducting (<em>CdSe</em>)<em>ZnS</em> Quantum Dots (QDs), without the need for additional metal-dielectric interfaces to attain plasmonic like effects. The intricate network of randomized nano-scaled pores within thin film creates similar enhancement, complemented by QDs inducing excitonic resonances, and amplifying localized electromagnetic field density. To evaluate the spectral responses of the structure we use a supervised trained surrogate model. To train the model, we generate ground truth datasets by solving Maxwell's equations in the design domain and, subsequently, applying charge carrier dynamics model to evaluate the external quantum efficiency (EQE). To predict the spectral response for this stochastic design with randomized pore and QD positions, we feed the ground truth data to a customized Hybrid Deep Learning (HDL) model through <em>in-vitro</em> geometric features fused with <em>dynamic</em> features of QDs. The dynamic features are extracted using an <em>electron dynamics</em> (ED) study. We then evaluate the prediction accuracy of our HDL model. Results show that our designed model can predict absorptivity with an accuracy of <em>R</em><sup>2</sup> > 0.96, and EQE with an accuracy of <em>R</em><sup>2</sup> > 0.98. This investigation highlights the potential of coupling nanoporous thin film solar cells with QDs, an observed localized enhancement phenomenon, and HDL model to achieve high-performance thin-film solar cells, characterized by improved external quantum efficiency without using metal-dielectric interfaces.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"330 ","pages":"Article 109258"},"PeriodicalIF":2.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-02DOI: 10.1016/j.jqsrt.2024.109251
Kailash, SS Verma
In this work, Mie theory is employed to study the opto-thermal response of magneto plasmonic Fe/Co/Ni@Au and Fe/Co/Ni@Ag core-shell nanostructures of different sizes in the presence of dielectric media (i.e., water) is investigated numerically. The optical and thermal characteristics from the Fe, Co, and Ni as core material with noble metal Au and Ag as coating (shell) material are susceptible to being well-tuned by controlling the dimensions of both core and shell, based on the research being conducted at the moment. The SPR wavelength spectra of magnetic core Fe /Co /Ni (radii ranging from 10–40 nm) with Au and Ag coating (fixed shell thickness of 5, 10, and 15 nm), nanostructures are tuned from 231–528 nm and 364–420 nm, respectively. The maximum temperature obtained near the surface of Fe/Co/Ni@Au and Fe/Co/Ni@Ag nanospheres with the optimized size is 2.09℃ / 2.09 ℃ / 2.23 ℃ and 2.30 ℃ / 2.33 ℃ / 2.33 ℃, respectively. It can be observed that the surface plasmon resonance (SPR) is located in the vicinity of the ultraviolet (UV) and infrared (IR) domains of the electromagnetic (EM) spectra. The temperature rise noticed in the nanoparticle (NP) has been attributed to enhanced absorbance efficiency.
{"title":"Size-dependent optical properties and thermal response of Fe/Co/Ni@Au and Fe/Co/Ni@Ag core-shell nanospheres","authors":"Kailash, SS Verma","doi":"10.1016/j.jqsrt.2024.109251","DOIUrl":"10.1016/j.jqsrt.2024.109251","url":null,"abstract":"<div><div>In this work, Mie theory is employed to study the opto-thermal response of magneto plasmonic Fe/Co/Ni@Au and Fe/Co/Ni@Ag core-shell nanostructures of different sizes in the presence of dielectric media (i.e., water) is investigated numerically. The optical and thermal characteristics from the Fe, Co, and Ni as core material with noble metal Au and Ag as coating (shell) material are susceptible to being well-tuned by controlling the dimensions of both core and shell, based on the research being conducted at the moment. The SPR wavelength spectra of magnetic core Fe /Co /Ni (radii ranging from 10–40 nm) with Au and Ag coating (fixed shell thickness of 5, 10, and 15 nm), nanostructures are tuned from 231–528 nm and 364–420 nm, respectively. The maximum temperature obtained near the surface of Fe/Co/Ni@Au and Fe/Co/Ni@Ag nanospheres with the optimized size is 2.09℃ / 2.09 ℃ / 2.23 ℃ and 2.30 ℃ / 2.33 ℃ / 2.33 ℃, respectively. It can be observed that the surface plasmon resonance (SPR) is located in the vicinity of the ultraviolet (UV) and infrared (IR) domains of the electromagnetic (EM) spectra. The temperature rise noticed in the nanoparticle (NP) has been attributed to enhanced absorbance efficiency.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"330 ","pages":"Article 109251"},"PeriodicalIF":2.3,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-02DOI: 10.1016/j.jqsrt.2024.109225
Andrei Sokolov , Sergei N. Yurchenko , Jonathan Tennyson , Robert R. Gamache , Bastien Vispoel
A comprehensive semi-classical study of the collisional line broadening and shift coefficients of CH by several key perturbers (H, He, N, CH, CO, and CO2) for astronomical applications using the Complex Robert–Bonamy–Ma (CRBM) framework is presented. Following the CRBM computational protocol, the intermolecular interaction potentials are constructed from atom–atom and electrostatic interactions, and then fitted to reproduce experimental room-temperature line-broadening parameters taken from the literature. In total, 657 experimental values are used in the fitting. The empirical potentials are then used to predict line broadening coefficients over a wide temperature range. Reference collisional line widths and temperature exponents for the commonly used single-power law are produced, as well as a set of parameters for the double-power law, which better reproduces the temperature dependence of theoretical predictions. The vibrational dependence of the line widths is studied using a new ab initio isotropic polarizability surface of CH and is found to be negligible. The computed line broadening parameters are found to agree well with the experimental data, while the modelling of line shifts of HCCH is not satisfactory when compared to the experiment. The new line broadening data of CH with the (or ) dependence have been used to populate the ExoMol database www.exomol.com as part of the ExoMol pressure-broadening diet and can be used to model opacities of atmosphere of (extrasolar) planets. The CRBM methodology tested here on CH can be used for other similar (closed-shell) systems in ExoMol that are important for exoplanetary atmospheric studies.
{"title":"Calculation of collisional line-broadening and shifting of acetylene using Complex Robert–Bonamy–Ma approach","authors":"Andrei Sokolov , Sergei N. Yurchenko , Jonathan Tennyson , Robert R. Gamache , Bastien Vispoel","doi":"10.1016/j.jqsrt.2024.109225","DOIUrl":"10.1016/j.jqsrt.2024.109225","url":null,"abstract":"<div><div>A comprehensive semi-classical study of the collisional line broadening and shift coefficients of C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> by several key perturbers (H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, He, N<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, CO, and CO<sub>2</sub>) for astronomical applications using the Complex Robert–Bonamy–Ma (CRBM) framework is presented. Following the CRBM computational protocol, the intermolecular interaction potentials are constructed from atom–atom and electrostatic interactions, and then fitted to reproduce experimental room-temperature line-broadening parameters taken from the literature. In total, 657 experimental values are used in the fitting. The empirical potentials are then used to predict line broadening coefficients over a wide temperature range. Reference collisional line widths <span><math><msub><mrow><mi>γ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> and temperature exponents <span><math><mi>n</mi></math></span> for the commonly used single-power law are produced, as well as a set of parameters for the double-power law, which better reproduces the temperature dependence of theoretical predictions. The vibrational dependence of the line widths is studied using a new <em>ab initio</em> isotropic polarizability surface of C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and is found to be negligible. The computed line broadening parameters are found to agree well with the experimental data, while the modelling of line shifts of HCCH is not satisfactory when compared to the experiment. The new line broadening data of C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> with the <span><math><mi>J</mi></math></span> (or <span><math><mi>m</mi></math></span>) dependence have been used to populate the ExoMol database <span><span>www.exomol.com</span><svg><path></path></svg></span> as part of the ExoMol pressure-broadening diet and can be used to model opacities of atmosphere of (extrasolar) planets. The CRBM methodology tested here on C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> can be used for other similar (closed-shell) systems in ExoMol that are important for exoplanetary atmospheric studies.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"330 ","pages":"Article 109225"},"PeriodicalIF":2.3,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661296","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-01DOI: 10.1016/j.jqsrt.2024.109257
P.S. Puppi , A. Souza Barbosa , N.C. Jones , S.V. Hoffmann , U.S. Akther , N.J. Mason , P. Limão-Vieira
Synchrotron radiation has been used to record for the first time absolute vacuum ultraviolet photoabsorption cross-sections of trifluoroacetic acid (TFA) and chlorodifluoroacetic acid (CDFA) in the 4.5–10.8 eV energy range. In order to further our knowledge of the major electronic transitions and thus help interpret the photoabsorption data, theoretical calculations using time-dependent density functional theory (TD-DFT) level have been performed. These calculations have provided important information on the nature of the excited electronic states which have been assigned to valence, mixed valence-Rydberg and Rydberg transitions. Due to the lack of any information about CDFA ionic states, we also provide Equation-of-Motion Coupled-Cluster Single and Doubles (EOM-CCSD) vertical ionisation energies. Photolysis lifetimes in the Earth's atmosphere for both chemical compounds have also been estimated from the absolute photoabsorption cross-section data.
利用同步辐射首次记录了三氟乙酸（TFA）和二氟氯乙酸（CDFA）在 4.5-10.8 eV 能量范围内的绝对真空紫外光吸收截面。为了进一步了解主要的电子跃迁，从而帮助解释光吸收数据，我们使用时间相关密度泛函理论（TD-DFT）水平进行了理论计算。这些计算提供了有关激发电子态性质的重要信息，这些电子态被归类为价态、价-雷伯格混合态和雷伯格跃迁态。由于缺乏有关 CDFA 离子状态的任何信息，我们还提供了运动方程耦合-簇单倍和双倍（EOM-CCSD）垂直电离能。我们还根据绝对光吸收截面数据估算了这两种化合物在地球大气中的光解寿命。
{"title":"The electronic spectra of trifluoroacetic acid and chlorodifluoroacetic acid in the 4.5 – 10.8 eV photon energy region","authors":"P.S. Puppi , A. Souza Barbosa , N.C. Jones , S.V. Hoffmann , U.S. Akther , N.J. Mason , P. Limão-Vieira","doi":"10.1016/j.jqsrt.2024.109257","DOIUrl":"10.1016/j.jqsrt.2024.109257","url":null,"abstract":"<div><div>Synchrotron radiation has been used to record for the first time absolute vacuum ultraviolet photoabsorption cross-sections of trifluoroacetic acid (TFA) and chlorodifluoroacetic acid (CDFA) in the 4.5–10.8 eV energy range. In order to further our knowledge of the major electronic transitions and thus help interpret the photoabsorption data, theoretical calculations using time-dependent density functional theory (TD-DFT) level have been performed. These calculations have provided important information on the nature of the excited electronic states which have been assigned to valence, mixed valence-Rydberg and Rydberg transitions. Due to the lack of any information about CDFA ionic states, we also provide Equation-of-Motion Coupled-Cluster Single and Doubles (EOM-CCSD) vertical ionisation energies. Photolysis lifetimes in the Earth's atmosphere for both chemical compounds have also been estimated from the absolute photoabsorption cross-section data.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"330 ","pages":"Article 109257"},"PeriodicalIF":2.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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