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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Temperature-dependent rotationally inelastic collisions of OH – and He

We have studied the fundamental rotational relaxation and excitation collision of OH – J = 0 ↔ 1 with helium at different collision energies. Using state-selected photodetachment in a cryogenic ion trap, the collisional excitation of the first excited rotational state of OH – has been investigated and absolute inelastic collision rate coefficients have been extracted for collision temperatures between 20 and 35 K. Furthermore, the rates are compared with accurate quantum scattering calculations for three different potential-energy surfaces. Good agreement is found within the experimental accuracy, but the experimental trend of increasing collision rates with temperature is only in part reflected in the calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Impact of penetrating collisions of plasma ions on spectral line shapes

Spectral-line-broadening models have been moving towards including full Coulomb interactions between the atom and plasma, replacing the commonly used dipole approximation. The effects of the full Coulomb interaction have been thoroughly explored for plasma electrons, resulting in redshifts of spectral lines in high-energy-density plasmas. We explore the impact of a full Coulomb treatment on ion broadening. Penetrating collisions due to ions do not significantly impact the linewidths. The most significant aspect is the appearance of quasimolecular resonances in the far line wings, such as those previously observed in white-dwarf spectra. We identify several problems with the existing models. The most direct implementation causes the quasimolecular features to appear at the wrong photon energies. It is possible to include the detailed molecular structure, but this currently requires the Anderson-Talman approximation, which ignores the N-body properties of the plasma. We find that N-body effects can substantially broaden these quasimolecular features and even shift them, depending on the plasma conditions. We conclude that penetration of ions into the spatial extent of the radiator wave function does not strongly affect the usual diagnostics and may have a moderate to weak effect on opacity. Furthermore, the Rosseland mean opacity is weighted towards low-opacity regions of a spectrum, where these quasimolecular features are found.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Absolute dissociative electron attachment cross-section measurement of difluoromethane

Dissociative electron attachment (DEA) to difluoromethane (CH 2 F 2 ) has been studied in the electron energy range of 0 to 16 eV. Two resonant states around 2 and 11.4 eV leading to three different fragment anions (F - , CHF - , and F 2 - ) are observed. Ion-yield curves of the negative ions help us to locate the position of the resonant states. In the ion-yield curve of F - ions, one small hump near 9.8 eV followed by a peak around 15.2 eV is also observed. Absolute DEA cross sections of the F - ion is measured by using the well-known relative flow technique. Dissociation channels associated with each resonant states are identified by density-functional theory (DFT) calculations of the threshold energies. The theory matches quite well within the experimental uncertainty.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Isotopic and vibrational-level dependence of H 2 dissociation by electron impact

The low-energy electron-impact dissociation of molecular hydrogen has been a source of disagreement between various calculations and measurements for decades. Excitation of the ground state of H 2 into the dissociative b 3 $Σ$$$^{+}_{u}$ state is now well understood, with the most recent measurements being in excellent agreement with the molecular convergent close-coupling (MCCC) calculations of both integral and differential cross sections [Zawadzki et al., Phys. Rev. A 98, 062704 (2018)]. However, in the absence of similar measurements for vibrationally excited or isotopically substituted H 2 , cross sections for dissociation of these species must be determined by theory alone. We have identified large discrepancies between MCCC calculations and the recommended R-matrix cross sections for dissociation of vibrationally excited H 2 , D 2 , T 2 , HD, HT, and DT [Trevisan et al., Plasma Phys. Contr. Fusion 44 1263 (2002); Plasma Phys. Contr. Fusion 44, 2217 (2002)], with disagreement in both the isotope effect and dependence on initial vibrational level. Furthermore, we investigate the source of the discrepancies, and discuss the consequences for plasma models, which have incorporated the previously recommended data.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

van der Waals interaction as the starting point for an effective field theory

We consider the system of three 4 He atoms to assess whether a pure van der Waals potential can be used as a starting point for an effective field theory to describe three-body processes in ultracold atomic systems. Using a long-range van der Waals interaction in combination with short-distance two-body counterterms, we analyze the dependence of two- and three-body observables on the short-distance regulator that is required due to the singular nature of the van der Waals interaction. We benchmark our approach with results obtained with the realistic 4 He- 4 He LM2M2 potential and find good agreement. We furthermore show that in this effective field theory approach no three-body force is required at leading order and that universal van der Waals physics leads to a universal correlation between three-body observables in the absence of an Efimov three-body parameter.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Convergent close-coupling calculations of electron scattering on HeH +

Here, we use the molecular convergent close-coupling (MCCC) method to perform calculations of 10–1000 eV electron scattering on the ground state of HeH + . Cross sections are presented for excitation of the n = 2 – 3 singlet and triplet states (where n is the united-atoms-limit principle quantum number), as well as ionization. We also present cross sections for He + and H + ion production following dissociative excitation and ionization. The He + production cross section is compared with the measurements of Lecointre, Jureta, Urbain, and Defrance [J. Lecointre, J. J. Jureta, X. Urbain, and P. Defrance, J. Phys. B At. Mol. Opt. Phys. 47, 015203 (2014)]. We find that the MCCC results are up to 30% higher than experiment.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Elastic scattering and rotational excitation of H 2 by electron impact: Convergent close-coupling calculations

We apply the adiabatic-nuclei molecular convergent close-coupling (MCCC) method to the study of elastic scattering and rotational excitation of H 2 by 0.01–20-eV electrons. Integral cross sections are presented for all rotational transitions with |Δ⁢N| ≤ 2 and N i = 0–31 within the v = 0 vibrational level and differential cross sections for a selection of transitions. Agreement with the available measurements and previous calculations is mostly excellent, depending on the transition and incident energy. Finally, we suggest possible reasons, and argue for the accuracy of the MCCC data.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Dynamics of resonant low-energy electron attachment to ethanol-producing hydroxide anions

Here, the dynamics of dissociative electron attachment to ethanol is experimentally investigated at the Feshbach resonance formed with incident electron energies near 9.5 eV. Highly differential laboratory-frame momentum distributions of OH – fragments are measured for a series of energies spanning the resonance width, using the velocity-map-imaging technique. The OH – kinetic-energy distribution indicates that the C-O breaking dissociation process could either be a three-body dissociation or a two-body dissociation with significant rovibrational excited fragments. The small, but significant, anisotropy in the OH – angular distribution provides signatures of the molecular symmetry of the associated resonant state under the axial recoil approximation, which assumes the dissociation is much faster than any rotation of the dissociation axis. Within these assumptions, the 9.5-eV Feshbach resonance can be assigned to the electronic transition from the ($10a'$) orbital with its ground-state C s symmetry to the empty ($4a''$) level, involving the simultaneous electron attachment. This dynamics could be a model for C-O dissociation in larger alcohols and ethers.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Effect of interfacial vibrational coupling on surface wettability and water transport

Here, we report that the atomic-scale vibrational coupling at the solid-fluid interface can substantially alter the interfacial properties such as wettability and fluid slip. The wettability of water droplets on substrates subjected to various vibrational frequencies is studied using molecular dynamics simulation. The contact angle increases (i.e., becomes more hydrophobic) when the oscillation frequency of the substrate matches the intermolecular bending frequency of liquid water. We investigate the underlying mechanism by examining the dynamics of water molecules at the interface and find that the temporal contact between the solid and fluid is shorter when the frequencies match, resulting in weak solid-fluid adsorption. We further report that the vibrational match at the interface reduces wall-fluid friction and enhances water transport through the nanopore. Our findings demonstrate the importance of the atomic-scale vibrational coupling at the solid-fluid interface on the physicochemical behavior of nanodevices and biological nanochannels.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Anomalies in the Electronic Stopping of Slow Antiprotons in LiF

We present first-principles theoretical calculations for the electronic stopping power (SP) of both protons and antiprotons in LiF. Our results show the presence of the Barkas effect: a higher stopping for positively charged particles than their negatively charged antiparticles. In contrast, a previous study has predicted an anti-Barkas effect (higher stopping for negative charges) at low velocity [Qi, Bruneval and Maliyov, Phys. Rev. Lett. 128, 043401 (2022)]. Here, we explain this discrepancy by showing that this anti-Barkas effect appears for highly symmetric trajectories and disappears when considering trajectories that better reproduce the experimental setup. Our low-velocity results show that the SP of both protons and antiproton vanish for velocities under 0.1 a.u.

3-dimensional systems↗
DOE OSTI2026

Close-coupling approach to electron scattering with multielectron targets

Momentum-space close coupling calculations of electron scattering require removal of spurious and unphysical solutions. Here, we demonstrate here that removal of these solutions involve regulator operators that enforce Pauli exclusion selection rules in addition to removing spurious solutions. The form of a regular operator for e-H scattering has already been established, but a general extension to the multielectron case has been elusive. Here we present a general method for scattering on multielectron targets, atoms, or molecules, ensuring that the scattering solutions obey Pauli-exclusion selection rules. The regulator operator is obtained by finding the null space vectors of the 𝑁+1 electrons of the projectile and target atom scattering system. We demonstrate that this general procedure reduces to the e-H result and provide examples for He- and Li-like targets as well as guidance for implementation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Resistive Coatings for High-performance, Low-background MCPs Operating Across Broad Temperature Ranges and at Cryogenic Temperatures

Microchannel plate with improved thermo-electric properties are a high risk, high payoff development undertaken by a consortium of effort that links the Argonne National Lab, the Space-Science Lab at UC Berkeley and the small businesses (Incom Inc.) that will commercialize the advanced technology in open MCPs and LAPPDs. This development will satisfy the needs for new instrumentation for homeland security (non-proliferation) sensors to screen vehicles and cargo for Special Nuclear Materials (SNMs) and scientific detectors for astrophysics, electron microscopy, time-of-flight mass spectrometry, molecular and atomic collision studies, and fluorescence imaging applications in biotechnology and medical imaging products including positron emission tomography (PET scanning).

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1967

Collision spectroscopy. I.

Scaling law derived from small angle scattering theory, interpreting data in spectroscopic manner to deduce potentials and interactions between electronic states

ELECTRON STATE↗
NASA NTRS1972

The atom-molecule reaction D plus H2 yields HD plus H studied by molecular beams

Collisions between deuterium atoms and hydrogen molecules were studied in a modulated crossed beam experiment. The relative signal intensity and the signal phase for the product HD from reactive collisions permitted determination of both the angular distribution and HD mean velocity as a function of angle. From these a relative differential reactive scattering cross section in center-of-mass coordinates was deduced. The experiment indicates that reactively formed HD which has little or no internal excitation departs from the collision anisotropically, with maximum amplitude 180 deg from the direction of the incident D beam in center-of-mass coordinates, which shows that the D-H-H reacting configuration is short-lived compared to its rotation time. Non reactive scattering of D by H2 was used to assign absolute values to the differential reactive scattering cross sections.

Geddes, J.↗
NASA NTRS1972

Atomic and molecular studies

The collisions of heavy particles were studied to increase the understanding of the collision of meteoroids with the upper atmosphere. The various methods applied to the development of theoretical models for determining collision processes responsible for ionization and excitation in the meteor collision are discussed.

Flannery, M. R.↗