Publications 20232024-03-27T14:06:43+01:00

Publications (2023)

Total peer-reviewed articles: 111

Cross Sections for Electron Scattering from Cadmium: Theory and Experiment

Authors: Marinkovic, B. P.; McEachran, R. P.; Fursa, D. V.; Bray, I.; Umer, H.; Blanco, F.; Garcia, G.; Brunger, M. J.; Campbell, L.; Jones, D. B.

Journal: JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

Publication date: 2023/06/01

DOI: 10.1063/5.0145933

Abstract: Results from the application of optical potential, relativistic optical potential, relativistic convergent close-coupling, and binary encounter Bethe models to electron scattering from gas-phase cadmium are presented. In particular, integral cross sections for elastic scattering, summed discrete electronic-state excitation, and ionization scattering processes are reported over an extended incident electron-energy range. Total cross sections are constructed by taking their sum. Measurements are presented for elastic scattering and for excitation to the 5(1)P(1) state. The theoretical and experimental results are compared to previous calculations and measurements. Recommended electron cross-section datasets are constructed over an incident electron energy range of 0.01-10 000 eV.

Computational molecular dynamics simulations of cationic alkali dimers solvated in He clusters: the Li2+ case

Authors: Yanes-Rodriguez, Raquel; Rodriguez-Segundo, Raul; Villarreal, Pablo; Prosmiti, Rita

Journal: EUROPEAN PHYSICAL JOURNAL D

Publication date: 2023/06/01

DOI: 10.1140/epjd/s10053-023-00691-9

Abstract: The structures and energetics of Li-2(+) -doped He clusters have been determined by means of evolutionary programming optimizations and classical molecular dynamics simulations. The underlying interactions in the HeNLi+ 2 complexes are described by sum-of-potentials ab initio-based models. The classical picture of the He atoms surrounding the cationic dimer shows a selective growth of the clusters. By analyzing spatial distribution probabilities, and single-atom evaporative energies from molecular dynamics calculations, we found pronounced drops in the computed energy for N = 2, 4 and 6, and smaller ones for N = 10, 13, 15, 18, 20, 22, 24, 27 and 29. The most energetic favored structure (compared to its neighbors) is found when six He atoms are attached in the Li+ (2) -cation, forming He3-motifs at each side and leading to the formation of the first solvation shell. In turn, as extra He atoms are added, a new shell is started to form at N = 10, with the He3 triangles being the building blocks in all classical solid-like structural arrangements in HeNLi+ (2) clusters. By combining the outcome of our work on the existence of such local solvation microstructures in Li+ (2) -doped He clusters together with those from previous studies on alkali ions, we may speculate that such microsolvation effects could influence the short-time solute-solvent dynamics and thus contribute to the observed slow ions’ mobility in He droplets.

Quantum Classical Transition for Mixed States: The Scaled Von Neumann Equation

Authors: Mousavi, S. V.; Miret-Artes, S.

Journal: SYMMETRY-BASEL

Publication date: 2023/06/01

DOI: 10.3390/sym15061184

Abstract: In this work, we proposed a smooth transition wave equation from a quantum to classical regime in the framework of von Neumann formalism for ensembles and then obtained an equivalent scaled equation. This led us to develop a scaled statistical theory following the well-known Wigner-Moyal approach of quantum mechanics. This scaled nonequilibrium statistical mechanics has in it all the ingredients of the classical and quantum theory described in terms of a continuous parameter displaying all the dynamical regimes in between the two extreme cases. Finally, a simple application of our scaled formalism consisting of reflection from a mirror by computing various quantities, including probability density plots, scaled trajectories, and arrival times, was analyzed.

Coupled-oscillator model to analyze the interaction between a quartz resonator and trapped ions

Authors: Altozano, E.; Berrocal, J.; Lohse, S.; Dominguez, F.; Block, M.; Garcia-Ripoll, J. J.; Rodriguez, D.

Journal: PHYSICAL REVIEW A

Publication date: 2023/05/30

DOI: 10.1103/PhysRevA.107.053116

Abstract: The novel application of a piezoelectric quartz resonator for the detection of trapped ions has enabled the observation of the quartz-ions interaction under nonequilibrium conditions, opening new perspectives for high-sensitive motional frequency measurements of radioactive particles. Energized quartz crystals have (long) decay-time constants in the order of milliseconds, permitting the coherent detection of charged particles within short time scales. In this paper we develop a detailed model governing the interaction between trapped 40Ca+ ions and a quartz resonator connected to a low-noise amplifier. We apply this model to experimental data and extract the ions’ reduced-cyclotron frequency in our 7-T Penning trap setup. We also obtain an upper limit for the coupling constant g with the present quartz-amplifier-trap (QAT) configuration. The study of the reduced-cyclotron frequency is especially important for the use of this resonator in precision Penning-trap mass spectrometry. The improvement in sensitivity can be accomplished by increasing the quality factor of the QAT configuration, which in turn will improve the performance of the system towards the strong-coupling regime.

Atmospheric molecular blobs shape up circumstellar envelopes of AGB stars

Authors: Velilla-Prieto, L.; Fonfria, J. P.; Agundez, M.; Castro-Carrizo, A.; Guelin, M.; Quintana-Lacaci, G.; Cherchneff, I.; Joblin, C.; McCarthy, M. C.; Martin-Gago, J. A.; Cernicharo, J.

Journal: NATURE

Publication date: 2023/05/25

DOI: 10.1038/s41586-023-05917-9

Abstract: During their thermally pulsing phase, asymptotic giant branch (AGB) stars eject material that forms extended dusty envelopes(1). Visible polarimetric imaging found clumpy dust clouds within two stellar radii of several oxygen-rich stars(2-6). Inhomogeneous molecular gas has also been observed in multiple emission lines within several stellar radii of different oxygen-rich stars, including W Hya and Mira(7-10). At the stellar surface level, infrared images have shown intricate structures around the carbon semiregular variable R Scl and in the S-type star p(1) Gru(11,12). Infrared images have also shown clumpy dust structures within a few stellar radii of the prototypical carbon AGB star IRC+10 degrees 216 (refs.(13,14)), and studies of molecular gas distribution beyond the dust formation zone have also shown complex circumstellar structures(15). Because of the lack of sufficient spatial resolution, however, the distribution of molecular gas in the stellar atmosphere and the dust formation zone of AGB carbon stars is not known, nor is how it is subsequently expelled. Here we report observations with a resolution of one stellar radius of the recently formed dust and molecular gas in the atmosphere of IRC+10 degrees 216. Lines of HCN, SiS and SiC2 appear at different radii and in different clumps, which we interpret as large convective cells in the photosphere, as seen in Betelgeuse(16). The convective cells coalesce with pulsation, causing anisotropies that, together with companions(17,18), shape its circumstellar envelope.

High-angular-resolution NIR view of the Orion Bar revealed by Keck/NIRC2

Authors: Habart, Emilie; Le Gal, Romane; Alvarez, Carlos; Peeters, Els; Berne, Olivier; Wolfire, Mark G.; Goicoechea, Javier R.; Schirmer, Thiebaut; Bron, Emeric; Roellig, Markus

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2023/05/24

DOI: 10.1051/0004-6361/202244034

Abstract: Context. Nearby photo-dissociation regions (PDRs), where the gas and dust are heated by the far-ultraviolet (FUV) irradiation emitted from stars, are ideal templates with which to study the main stellar feedback processes. Aims. With this study, we aim to probe the detailed structures at the interfaces between ionized, atomic, and molecular gas in the Orion Bar. This nearby prototypical strongly irradiated PDR are among the first targets of the James Webb Space Telescope (JWST) within the framework of the PDRs4All Early Release Science program. Methods. We employed the subarcsecond resolution accessible with Keck-II NIRC2 and its adaptive optics system to obtain images of the vibrationally excited line H-2 1-0 S(1) at 2.12 mu m that are more detailed and complete than ever before. H-2 1-0 S(1) traces the dissociation front (DF), and the [FeII] and Br gamma lines, at 1.64 and 2.16 mu m, respectively, trace the ionization front (IF). The former is a powerful tracer of the FUV radiation field strength and gas density distribution at the PDR edge, while the last two trace the temperature and density distribution from the ionized gas to the PDR. We obtained narrow-band filter images in these key gas line diagnostics over similar to 40 at spatial scales of similar to 0.1 (similar to 0.0002 pc or similar to 40 AU at 414 pc). Results. The Keck/Near Infrared Camera 2 (NIRC2) observations spatially resolve a plethora of irradiated substructures such as ridges, filaments, globules, and proplyds. This portends what JWST should accomplish and how it will complement the highest resolution Atacama Large Millimeter/submillimeter Array (ALMA) maps of the molecular cloud. We observe a remarkable spatial coincidence between the H-2 1-0 S(1) vibrational and HCO+ J = 4-3 rotational emission previously obtained with ALMA. This likely indicates the intimate link between these two molecular species and highlights that in high-pressure PDRs, the H/H-2 and C+/C/CO transitions zones come closer than in a typical layered structure of a constant density PDR. The H/H-2 dissociation front appears as a highly structured region containing substructures with a typical thickness of a few similar to 10(-3) pc.

Driven-dissipative topological phases in parametric resonator arrays

Authors: Gomez-Leon, Alvaro; Ramos, Tomas; Gonzalez-Tudela, Alejandro; Porras, Diego

Journal: QUANTUM

Publication date: 2023/05/23

DOI:

Abstract: We study the phenomena of topological amplification in arrays of parametric oscillators. We find two phases of topological amplification, both with directional transport and exponential gain with the number of sites, and one of them featuring squeezing. We also find a topologically trivial phase with zero-energy modes which produces amplification but lacks the robust topological protection of the others. We characterize the resilience to disorder of the different phases and their stability, gain, and noise-to-signal ratio. Finally, we discuss their experimental implementation with state-of-the-art techniques.

Detecting entanglement of unknown states by violating the Clauser-Horne-Shimony-Holt inequality

Authors: Cortes-Vega, J.; Barra, J. F.; Pereira, L.; Delgado, A.

Journal: QUANTUM INFORMATION PROCESSING

Publication date: 2023/05/09

DOI: 10.1007/s11128-023-03953-y

Abstract: Entangled states play a fundamental role in quantum mechanics and are at the core of many contemporary applications, such as quantum communication and quantum computing. Therefore, determining whether a state is entangled or not is an important task. Here, we propose a method to detect the entanglement of unknown two-qubit quantum states. Our method is based on the violation of the Clauser-Horne-Shimony-Holt inequality. This maximizes the value of the inequality even when it contains an unknown quantum state. The method iteratively generates local measurement settings that lead to increasing values of the inequality. We show by numerical simulations for pure and mixed states that our algorithm exceeds the classical limit of 2 after a few iterations.

Training a quantum measurement device to discriminate unknown non-orthogonal quantum states

Authors: Concha, D.; Pereira, L.; Zambrano, L.; Delgado, A.

Journal: SCIENTIFIC REPORTS

Publication date: 2023/05/08

DOI: 10.1038/s41598-023-34327-0

Abstract: Here, we study the problem of decoding information transmitted through unknown quantum states. We assume that Alice encodes an alphabet into a set of orthogonal quantum states, which are then transmitted to Bob. However, the quantum channel that mediates the transmission maps the orthogonal states into non-orthogonal states, possibly mixed. If an accurate model of the channel is unavailable, then the states received by Bob are unknown. In order to decode the transmitted information we propose to train a measurement device to achieve the smallest possible error in the discrimination process. This is achieved by supplementing the quantum channel with a classical one, which allows the transmission of information required for the training, and resorting to a noise-tolerant optimization algorithm. We demonstrate the training method in the case of minimum-error discrimination strategy and show that it achieves error probabilities very close to the optimal one. In particular, in the case of two unknown pure states, our proposal approaches the Helstrom bound. A similar result holds for a larger number of states in higher dimensions. We also show that a reduction of the search space, which is used in the training process, leads to a considerable reduction in the required resources. Finally, we apply our proposal to the case of the phase flip channel reaching an accurate value of the optimal error probability.

Graphene as Nanocarrier for Gold(I)-Monocarbene Complexes: Strength and Nature of Physisorption

Authors: Orek, Cahit; Bartolomei, Massimiliano; Coletti, Cecilia; Bulut, Niyazi

Journal: MOLECULES

Publication date: 2023/05/07

DOI: 10.3390/molecules28093941

Abstract: Gold(I) metal complexes are finding increasing applications as therapeutic agents against a variety of diseases. As their potential use as effective metallodrugs is continuously confirmed, the issue of their administration, distribution and delivery to desired biological targets emerges. Graphene and its derivatives possess attractive properties in terms of high affinity and low toxicity, suggesting that they can efficaciously be used as drug nanocarriers. In the present study, we computationally address the adsorption of a gold(I) N-heterocyclic monocarbene, namely, IMeAuCl (where IMe = 1,3-dimethylimidazol-2-ylidene), on graphene. The Au(I) N-heterocyclic carbene family has indeed shown promising anticancer activity and the N-heterocyclic ring could easily interact with planar graphene nanostructures. By means of high-level electronic structure approaches, we investigated the strength and nature of the involved interaction using small graphene prototypes, which allow us to benchmark the best-performing DFT functionals as well as assess the role of the different contributions to total interaction energies. Moreover, realistic adsorption enthalpies and free energy values are obtained by exploiting the optimal DFT method to describe the drug adsorption on larger graphene models. Such values (Delta H-ads = -18.4 kcal/mol and Delta G(ads)= -7.20 kcal/mol for the largest C150H30 model) indicate a very favorable adsorption, mainly arising from the dispersion component of the interaction, with the electrostatic attraction also playing a non-negligible role.

Detection of ethanol, acetone, and propanal in TMC-1 New O-bearing complex organics in cold sources?

Authors: Agundez, M.; Loison, J. -c.; Hickson, K. M.; Wakelam, V.; Fuentetaja, R.; Cabezas, C.; Marcelino, N.; Tercero, B.; de Vicente, P.; Cernicharo, J.

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2023/05/03

DOI: 10.1051/0004-6361/202346076

Abstract: We present the detection of ethanol (C2H5OH), acetone (CH3COCH3), and propanal (C2H5CHO) toward the cyanopolyyne peak of TMC-1. These three O-bearing complex organic molecules are known to be present in warm interstellar clouds but had never been observed in a starless core. The addition of these three new pieces to the puzzle of complex organic molecules in cold interstellar clouds highlights the rich chemical diversity of cold dense cores in stages prior to the onset of star formation. The detections of ethanol, acetone, and propanal were made in the framework of QUIJOTE, a deep line survey of TMC-1 in the Q band that is being carried out with the Yebes 40m telescope. We derive column densities of (1.1 +/- 0.3) x 10(12) cm(-2) for C2H5OH, (1.4 +/- 0.6) x 10(11) cm(-2) for CH3COCH3, and (1.9 +/- 0.7) x 10(11) cm(-2) for C2H5CHO. We investigated the formation of these three O-bearing complex organic molecules with the aid of a detailed chemical model that includes gas and ice chemistry. The calculated abundances at a time around 2 x 10(5) yr are in reasonable agreement with the values derived from the observations. The formation mechanisms of these molecules in our chemical model are as follows. Ethanol is formed on grains via the addition of atomic carbon on methanol followed by hydrogenation and nonthermal desorption. Acetone and propanal are produced by the gas-phase reaction between atomic oxygen and two different isomers of the C3H7 radical, which itself forms from the hydrogenation of C-3 on grains followed by nonthermal desorption. A gas-phase route involving the formation of (CH3)(2)COH+ through several ion-neutral reactions followed by its dissociative recombination with electrons also contributes to the formation of acetone.

History of two mass loss processes in VYCMa Fast outflows carving older ejecta

Authors: Quintana-Lacaci, G.; Velilla-Prieto, L.; Agundez, M.; Fonfria, J. P.; Cernicharo, J.; Decin, L.; Castro-Carrizo, A.

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2023/05/01

DOI: 10.1051/0004-6361/202244396

Abstract: Context. Red supergiant stars (RSGs, M-init=10-40 M-circle dot) are known to eject large amounts of material, as much as half of their initial mass during this evolutionary phase. However, the processes powering the mass ejection in low- and intermediate-mass stars do not work for RSGs and the mechanism that drives the ejection remains unknown. Different mechanisms have been proposed as responsible for this mass ejection including Alfven waves, large convective cells, and magnetohydrodynamical (MHD) disturbances at the photosphere, but so far little is known about the actual processes taking place in these objects. Aims. Here we present high angular resolution interferometric ALMA maps of VY CMa continuum and molecular emission, which resolve the structure of the ejecta with unprecedented detail. The study of the molecular emission from the ejecta around evolved stars has been shown to be an essential tool in determining the characteristics of the mass loss ejections. Our aim is thus to use the information provided by these observations to understand the ejections undergone by VY CMa and to determine their possible origins. Methods. We inspected the kinematics of molecular emission observed. We obtained position-velocity diagrams and reconstructed the 3D structure of the gas traced by the different species. It allowed us to study the morphology and kinematics of the gas traced by the different species surrounding VY CMa. Results. Two types of ejecta are clearly observed: extended, irregular, and vast ejecta surrounding the star that are carved by localized fast outflows. The structure of the outflows is found to be particularly flat. We present a 3D reconstruction of these outflows and proof of the carving. This indicates that two different mass loss processes take place in this massive star. We tentatively propose the physical cause for the formation of both types of structures. These results provide essential information on the mass loss processes of RSGs and thus of their further evolution.

The chemistry of H2NC in the interstellar medium and the role of the C + NH3 reaction?

Authors: Agundez, M.; Roncero, O.; Marcelino, N.; Cabezas, C.; Tercero, B.; Cernicharo, J.

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2023/04/28

DOI: 10.1051/0004-6361/202346279

Abstract: We carried out an observational search for the recently discovered molecule H2NC, and its more stable isomer H2CN, toward eight cold dense clouds (L1544, L134N, TMC-2, Lupus-1A, L1489, TMC-1 NH3, L1498, and L1641N) and two diffuse clouds (B0415+379 and B0355+508) in an attempt to constrain its abundance in different types of interstellar regions and shed light on its formation mechanism. We detected H2NC in all but one of the cold dense clouds targeted, while H2CN was only detected in five out of the eight clouds. The column densities derived for both H2NC and H2CN are in the range 10(11)-10(12) cm(-2), and the abundance ratio H2NC/H2CN varies between 0.51 and >2.7. The metastable isomer H2NC is therefore widespread in cold dense clouds, where it is present with an abundance similar to that of H2CN. We did not detect H2NC or H2CN in any of the two diffuse clouds targeted, meaning we can make no conclusions regarding how the chemistry of H2NC and H2CN varies between dense and diffuse clouds. We find that the column density of H2NC is correlated with that of NH3, which strongly suggests that these two molecules are chemically linked, ammonia most likely being a precursor of H2NC through the C + NH3 reaction. We performed electronic structure and statistical calculations that show that both H2CN and H2NC can be formed in the C + NH3 reaction through two different channels involving two different transition states that are very close in energy. The predicted product branching ratio H2NC/H2CN is very method dependent, but values between 0.5 and 0.8 are the most likely. Therefore, both the astronomical observations and the theoretical calculations support the reaction C + NH3 being the main source of H2NC in interstellar clouds.

Imaging the photodissociation dynamics of internally excited ethyl radicals from high Rydberg states

Authors: Rubio-Lago, Luis; Chicharro, David V.; Poullain, Sonia Marggi; Zanchet, Alexandre; Koumarianou, Greta; Glodic, Pavle; Samartzis, Peter C.; Garcia-Vela, Alberto; Banares, Luis

Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Publication date: 2023/04/26

DOI: 10.1039/d2cp05082j

Abstract: The site-specific hydrogen-atom elimination mechanism previously reported for photoexcited ethyl radicals (CH3CH2) [D. V. Chicharro et al., Chem. Sci., 2019, 10, 6494] is interrogated in the photo-dissociation of the ethyl isotopologues CD3CD2, CH3CD2 and CD3CH2 through the velocity map imaging (VMI) detection of the produced hydrogen- and deuterium-atoms. The radicals, generated in situ from photolysis of a precursor using the same laser pulse employed in their excitation to Rydberg states, decompose along the C-alpha-H/D and C-beta-H/D reaction coordinates through coexisting statistical and site-specific mechanisms. The experiments are carried out at two excitation wavelengths, 201 and 193 nm. The comparison between both sets of results provides accurate information regarding the primary role in the site-specific mechanism of the radical internal reservoir. Importantly, at 193 nm excitation, higher energy dissociation channels (not observed at 201 nm) producing low-recoil H/D-atoms become accessible. High-level ab initio calculations of potential energy curves and the corresponding non-adiabatic interactions allow us to rationalize the experimental results in terms of competitive non-adiabatic decomposition paths. Finally, the adiabatic behavior of the conical intersections in the face of several vibrational modes – the so-called vibrational promoting modes – is discussed.

The magnesium paradigm in IRC+10216: Discovery of MgC4H+, MgC3N+, MgC6H+, and MgC5N+

Authors: Cernicharo, J.; Cabezas, C.; Pardo, J. R.; Agundez, M.; Roncero, O.; Tercero, B.; Marcelino, N.; Guelin, M.; Endo, Y.; de Vicente, P.

Journal: ASTRONOMY & ASTROPHYSICS

Publication date: 2023/04/21

DOI: 10.1051/0004-6361/202346467

Abstract: We found four series of harmonically related lines in IRC +10216 with the Yebes 40 m and IRAM 30 m telescopes. The first series corresponds to a molecule with a rotational constant, B, of 1448.5994 +/- 0.0013 MHz and a distortion constant, D, of 63.45 +/- 1.15 Hz and covers upper quantum numbers from J(u) = 11 up to 33 (B1449). The second series is fitted with B = 1446.9380 +/- 0.0098 MHz and D = 91 +/- 23 Hz and covers upper quantum numbers from J(u) = 11 up to 17 (B1447). The third series is fitted with B = 598.7495 +/- 0.0011 MHz and D = 6.13 +/- 0.43 Hz and covers quantum numbers from J(u) = 26 up to 41 (B599). Finally, the frequencies of the last series of lines can be reproduced with B = 594.3176 +/- 0.0026 MHz and D = 4.92 +/- 1.16 Hz (B594). The large values of D point toward four metal-bearing carriers. After exploring all plausible candidates containing Na, Al, Mg, and other metals, our ab initio calculations indicate that the cations MgC4H+, MgC3N+, MgC6H+, and MgC5N+ must be the carriers of B1449, B1447, B599, and B594, respectively. These cations could be formed by the radiative association of Mg+ with C4H, C3N, C6H, and C5N, respectively. We calculated the radiative association rate coefficient of Mg+ with C4H, C3N, C6H, and C5N and incorporated them in our chemical model. The results confirm that the Mg-bearing cations can be formed through these radiative association reactions in the outer layers of IRC +10216. This is the first time that cationic metal-bearing species have been found in space. These results provide a new paradigm on the reactivity of ionized metals with abundant radicals and open the door for further characterization of similar species in metal-rich astrophysical environments.

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