Search NASA⌕ Search

SEARCH · Search NASA

Results for “molecular collisions”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10

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↗

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↗

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↗

Detecting low-energy interactions and the effects of energy accumulation in materials

Elusive as dark matter particles are, they are not the only entities that can produce small energy releases deep inside the most sensitive detectors. Cosmogenic and residual radioactivity as well as other factors can produce and slowly accumulate long-living excitations and defect configurations in materials. Unsteady and avalanche-like releases of accumulated energy can limit the dynamic range of detectors and the sensitivity of experiments. This type of mechanism, while not widely discussed in the dark matter and neutrino detectors community, got a lot of attention in discussions about systems with energy flow in the context of nonequilibrium thermodynamic. Here this paper explores the avalanche hypothesis using published data on low-energy background in detectors and available condensed-matter physics information on excitations, defects, and energetic molecules which can be produced in detector materials and examine ways to use these models to understand the origin of low-energy background in dark matter and other detectors and for suppression of these backgrounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

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↗

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↗

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↗

Mapping Rydberg States of H 2 with the Halfium R-Matrix Method

In this article, we use the Halfium R-matrix method to investigate the Rydberg states of the H 2 molecule up to n = 20, filling the gap above the low-lying bound states already calculated with configuration interaction packages. Moreover, we show that the use of Quantum Defect Theory scaling laws, allows for a comprehensive analysis of the regular patterns resulting from the coupling between Rydberg series and doubly excited states. The results should open the door for more efficient quasi-diabatization of the potential energy curves which is required for calculating cross sections and rate coefficients of the (e + H 2 + ) collisional processes, involved in the plasma modeling for fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Electron temperatures in the D region.

Electron energy loss rate for D region determined by Maxwellian velocity distribution of thermal component brought about by collisions with molecular nitrogen involving rotational transition

D LAYER↗

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↗