ORCID Profile
0000-0002-3520-4041
Current Organisations
Smithsonian Institution
,
BWX Technologies
,
Universidad de Salamanca
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Publisher: American Astronomical Society
Date: 02-2020
Abstract: We compare magnetic field measurements taken by the FIELDS instrument on board Parker Solar Probe ( PSP ) during its first solar encounter to predictions obtained by potential field source surface (PFSS) modeling. Ballistic propagation is used to connect the spacecraft to the source surface. Despite the simplicity of the model, our results show striking agreement with PSP ’s first observations of the heliospheric magnetic field from ∼0.5 au (107.5 R ⊙ ) down to 0.16 au (35.7 R ⊙ ). Further, we show the robustness of the agreement is improved both by allowing the photospheric input to the model to vary in time, and by advecting the field from PSP down to the PFSS model domain using in situ PSP /Solar Wind Electrons Alphas and Protons measurements of the solar wind speed instead of assuming it to be constant with longitude and latitude. We also explore the source surface height parameter ( R SS ) to the PFSS model, finding that an extraordinarily low source surface height (1.3–1.5 R ⊙ ) predicts observed small-scale polarity inversions, which are otherwise washed out with regular modeling parameters. Finally, we extract field line traces from these models. By overlaying these on extreme ultraviolet images we observe magnetic connectivity to various equatorial and mid-latitude coronal holes, indicating plausible magnetic footpoints and offering context for future discussions of sources of the solar wind measured by PSP .
Publisher: Royal Society of Chemistry (RSC)
Date: 2010
DOI: 10.1039/B919914D
Abstract: A detailed study of the proton exchange reaction H(+) + D(2)(v = 0, j = 0) --> HD + D(+) on its ground 1(1)A' potential energy surface has been carried out using 'exact' close-coupled quantum mechanical wavepacket (WP-EQM), quasi-classical trajectory (QCT), and statistical quasi-classical trajectory (SQCT) calculations for a range of collision energies starting from the reaction threshold to 1.3 eV. The WP-EQM calculations include all total angular momenta up to J(max) = 50, and therefore the various dynamical observables are converged up to 0.6 eV. It has been found that it is necessary to include all Coriolis couplings to obtain reliable converged results. Reaction probabilities obtained using the different methods are thoroughly compared as a function of the total energy for a series of J values. Comparisons are also made of total reaction cross sections as function of the collision energy, and rate constants. In addition, opacity functions, integral cross sections (ICS) and differential cross sections (DCS) are presented at 102 meV, 201.3 meV and 524.6 meV collision energy. The agreement between the three sets of results is only qualitative. The QCT calculations fail to describe the overall reactivity and most of the dynamical observables correctly. At low collision energies, the QCT method is plagued by the lack of conservation of zero point energy, whilst at higher collision energies and/or total angular momenta, the appearance of an effective repulsive potential associated with the centrifugal motion "over" the well causes a substantial decrease of the reactivity. In turn, the statistical models overestimate the reactivity over the whole range of collision energies as compared with the WP-EQM method. Specifically, at sufficiently high collision energies the reaction cannot be deemed to be statistical and important dynamical effects seem to be present. In general the WP-EQM results lie in between those obtained using the QCT and SQCT methods. One of the main, unexpected, conclusions of this work is that an accurate description of the reaction and of its various dynamical features requires a computationally expensive, accurate quantum mechanical treatment.
Publisher: Royal Society of Chemistry (RSC)
Date: 2011
DOI: 10.1039/C0CP02619K
Abstract: The dynamics of the reaction O((1)D) + HCl → ClO + H, OH + Cl has been investigated in detail by means of a time-dependent wave packet (TDWP) method in comparison with quasiclassical trajectory (QCT) and statistical approaches on the ground potential energy surface by Martínez et al. [Phys. Chem. Chem. Phys., 2000, 2, 589]. Fully coupled quantum mechanical (QM) reaction probabilities for high values of the total angular momentum (J≤ 50) are reported for the first time. At the low collision energy regime (E(c)≤ 0.4 eV) the TDWP probabilities are well reproduced by the QCT and statistical results for the ClO forming product channel, but for the OH + Cl arrangement, only QCT probabilities are found to agree with the QM values. The good accordance found between the rigorous statistical models and the dynamical QM and QCT calculations for the O + HCl → ClO + H process underpins the assumption that the reaction pathway leading to ClO is predominantly governed by a complex-forming mechanism. In addition, to further test the statistical character of this reaction channel, the laboratory angular distribution and time-of-flight spectra obtained in a crossed molecular beam study by Balucani et al. [Chem. Phys. Lett. 1991, 180, 34] at a collision energy as high as 0.53 eV have been simulated using the state resolved differential cross section obtained with the statistical approaches yielding a satisfactory agreement with the experimental results. For the other channel, O + HCl → OH + Cl, noticeable differences between the statistical results and those found with the QCT calculation suggest that the dynamics of the reaction are controlled by a direct mechanism. The comparison between the QCT and QM-TDWP results in the whole range of collision energies lends credence to the QCT description of the dynamics of this reaction.
Publisher: American Astronomical Society
Date: 10-2021
Publisher: American Astronomical Society
Date: 31-07-2023
Publisher: American Astronomical Society
Date: 03-02-2020
Location: United States of America
Location: United Kingdom of Great Britain and Northern Ireland
Location: Spain
Location: Spain
No related grants have been discovered for Anthony Case.