The Extrema-effect in Total Elastic Molecular Beam Scattering Cross Sections for Characterization of the Potential Well
Extrema effect in total elastic molecular beam scattering cross sections for characterization of potential well
POTENTIAL ENERGY↗
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Extrema-effect in total elastic molecular beam scattering cross sections for characterization of the potential well.
Extrema-effect in total elastic molecular beam scattering cross sections for characterizing potential well
MOLECULAR COLLISION↗
Effective Potential Energies and Transport Cross Sections for Interactions of Hydrogen and Nitrogen
The interaction energies for N2-He and N2-H2 are calculated by accurate ab initio methods. The virial coefficient and differential scattering cross section for N2-H2 are calculated; the theoretical results are compared with experimental data. The transport collision integrals for N2-H2 and N2-N2 interactions are calculated and tabulated; the results yield transport coefficients that compare well with measured data. Transport coefficients are found to be determined accurately from the interaction energies for a specific configuration of the molecule formed from the interaction partners. Comparisons with results of measurement and accurate calculations demonstrate that the transport properties of complex molecular interactions can be determined rapidly and fairly accurately from the interaction energies of simpler system using combination rules for the short-range parameters of effective interaction energies and the coefficients for the long-range forces. The coefficients for a two-parameter temperature expansion of diffusion and viscosity are tabulated for a realistic universal potential energy that is based primarily on the results of very accurate calculations of the He-He interaction energy.
Stallcop, James R.↗
Analysis of the Flow About Delta Wings with Leading Edge Separation at Supersonic Speeds
A research program was conducted to develop an improved theoretical flow model for the flow about sharp edge delta wings with leading-edge separation at supersonic speeds. The flow model incorporates a representation of the secondary separation region which occurs just inboard of the leading edge on such wings and is based on a slender-wing theory whereby the full three-dimensional problem is reduced to a quasi two-dimensional problem in the cross-flow plane. The secondary separation region was modeled by a surface distribution of singularities or a linearized type of cavity representation. The primary vortex and separation were modeled by a concentrated vortex and cut in the cross-flow potential which represents its feeding sheet. The cross-flow solutions for the cavity model were obtained, but these solutions have physical significance only in a very restricted range of angle of attack. The reasons for the failure of the flow model are discussed. The analysis is presented so that other interested researchers may critically review the work.
Nenni, J. P.↗
Electron heating and the potential jump across fast mode shocks
Two different methods were applied to determine the cross-shock potential jump in the de Hoffmann-Teller reference frame, using a data set that represented 66 crossings of the terrestrial bow shock and 14 interplanetary shocks observed by various ISEE spacecraft, and one crossing each of the Jovian bow shock and the Uranian bow shock made by the Voyager spacecraft. Results for estimates of the electrostatic potential based on an estimate of the jump in electron enthalpy correlated well with estimates based on Liouville's theorem, although the Liouville-determined values were systematically the higher of the two, suggesting that significant irreversible processes contribute to the shape of the downstream distribution. The potential jump corresponds to approximately 12-15 percent of the incident ion ram kinetic energy, and was found not to be controlled by the Mach number, plasma beta, shock geometry, or electron to ion temperature ratios.
Schwartz, Steven J.↗
Calculating the High-Latitude Ionospheric Electrodynamics Using A Machine Learning-Based Field-Aligned Current Model
We introduce a new framework called Machine Learning (ML) based Auroral Ionospheric electrodynamics Model (ML-AIM). ML-AIM solves a current continuity equation by utilizing the ML model of Field Aligned Currents of Kunduri et al. (2020, https://doi.org/10.1029/2020JA027908), the FAC-derived auroral conductance model of Robinson et al. (2020, https://doi.org/10.1029/2020JA028008), and the solar irradiance conductance model of Moen and Brekke (1993, https://doi.org/10.1029/92gl02109). The ML-AIM inputs are 60-min time histories of solar wind plasma, interplanetary magnetic fields (IMF), and geomagnetic indices, and its outputs are ionospheric electric potential, electric fields, Pedersen/Hall currents, and Joule Heating. We conduct two ML-AIM simulations for a weak geomagnetic activity interval on 14 May 2013 and a geomagnetic storm on 7–8 September 2017. ML-AIM produces physically accurate ionospheric potential patterns such as the two-cell convection pattern and the enhancement of electric potentials during active times. The cross polar cap potentials (ΦPC) from ML-AIM, the Weimer (2005, https://doi.org/10.1029/2004ja010884) model, and the Super Dual Auroral Radar Network (SuperDARN) data-assimilated potentials, are compared to the ones from 3204 polar crossings of the Defense Meteorological Satellite Program F17 satellite, showing better performance of ML-AIM than others. ML-AIM is unique and innovative because it predicts ionospheric responses to the time-varying solar wind and geomagnetic conditions, while the other traditional empirical models like Weimer (2005, https://doi.org/10.1029/2004ja010884) designed to provide a quasi-static ionospheric condition under quasi-steady solar wind/IMF conditions. Plans are underway to improve ML-AIM performance by including a fully ML network of models of aurora precipitation and ionospheric conductance, targeting its characterization of geomagnetically active times.
auroral electrodynamics↗
Electron dynamics and potential jump across slow mode shocks
In the de Hoffmann-Teller reference frame, the cross-shock electric field is simply the thermoelectric field responsible for preserving charge neutrality. As such, it gives information regarding the heating and dissipation occurring within the shock. The total cross-shock potential can be determined by integrating a weighted electron pressure gradient through the shock, but this requires knowledge of the density and temperature profiles. Here, a recently proposed alternative approach relying on particle dynamics is exploited to provide an independent estimate of this potential. Both determinations are applied to slow mode shocks which form the plasma sheet boundary in the deep geomagnetic tail as observed by ISEE 3. The two methods correlate well. There is no indication of the expected transition from resistive to viscous shocks, although the highest Mach number shocks show the highest potentials. The implications of these results for the electron dissipation mechanisms and turbulence at the shock are discussed.
Schwartz, Steven J.↗
Investigation of the collision line broadening problem as applicable to the NASA Optical Plume Anomaly Detection (OPAD) system, phase 1
As a final report for phase 1 of the project, the researchers are submitting to the Tennessee Tech Office of Research the following two papers (reprinted in this report): 'Collision Line Broadening Effects on Spectrometric Data from the Optical Plume Anomaly System (OPAD),' presented at the 30th AIAA/ASME/SAE/ASEE Joint Propulsion Conference, 27-29 June 1994, and 'Calculation of Collision Cross Sections for Atomic Line Broadening in the Plume of the Space Shuttle Main Engine (SSME),' presented at the IEEE Southeastcon '95, 26-29 March 1995. These papers fully state the problem and the progress made up to the end of NASA Fiscal Year 1994. The NASA OPAD system was devised to predict concentrations of anomalous species in the plume of the Space Shuttle Main Engine (SSME) through analysis of spectrometric data. The self absorption of the radiation of these plume anomalies is highly dependent on the line shape of the atomic transition of interest. The Collision Line Broadening paper discusses the methods used to predict line shapes of atomic transitions in the environment of a rocket plume. The Voigt profile is used as the line shape factor since both Doppler and collisional line broadening are significant. Methods used to determine the collisional cross sections are discussed and the results are given and compared with experimental data. These collisional cross sections are then incorporated into the current self absorbing radiative model and the predicted spectrum is compared to actual spectral data collected from the Stennis Space Center Diagnostic Test Facility rocket engine. The second paper included in this report investigates an analytical method for determining the cross sections for collision line broadening by molecular perturbers, using effective central force interaction potentials. These cross sections are determined for several atomic species with H2, one of the principal constituents of the SSME plume environment, and compared with experimental data.
Dean, Timothy C.↗
Physical Processes Governing Atmospheric Trace Constituents Measured from Aircraft in Pem-Tropics
The MIT group participated in seven publications in the 1999 issues of JGR with sections devoted in PEM-Tropics A, and had two papers which may be considered offshoots of these studies combined with commercial aircraft trace constituents data, one in Nature and one in EOS. In the meteorological overview we contributed a set of 1000 hPa divergent wind maps which we calculated from ECMWF data, meridional wind cross-sections, velocity potential and divergent wind maps, maps of stream function and rotational wind components, and vertical velocity profiles computed from mass balance, these all constituting part of the overall climatology. We also contributed material for the "stalactite" case observed from the DC-8 on September 3, 1996. This included a map of potential vorticity on 350 K, a cross-section of lidaro O3 a cross-section of potential vorticity along 140 deg W, and a map of specific humidity showing extreme dryness accompanying the high potential vorticity values and the high ozone values, all suggesting subsidence from the local stratosphere. In the paper on chemical characteristics we contributed 12 hour values of the 1000 hPa divergent wind component for the full period of PEM Tropics A; these were used by David Westberg to establish the air mass boundaries and in turn used by Gerry Gregory to set up a table of quantitative values of trace constituents and their ratios both sides of the boundaries.
Newell, Reginald E.↗
Structural basis for Zika envelope domain III recognition by a germline version of a recurrent neutralizing antibody
Recent epidemics demonstrate the global threat of Zika virus (ZIKV), a flavivirus transmitted by mosquitoes. Although infection is usually asymptomatic or mild, newborns of infected mothers can display severe symptoms, including neurodevelopmental abnormalities and microcephaly. Given the large-scale spread, symptom severity, and lack of treatment or prophylaxis, a safe and effective ZIKV vaccine is urgently needed. However, vaccine design is complicated by concern that elicited antibodies (Abs) may cross-react with other flaviviruses that share a similar envelope protein, such as dengue virus, West Nile virus, and yellow fever virus. This cross-reactivity may worsen symptoms of a subsequent infection through Ab-dependent enhancement. To better understand the neutralizing Ab response and risk of Ab-dependent enhancement, further information on germline Ab binding to ZIKV and the maturation process that gives rise to potently neutralizing Abs is needed. In this work, we use binding and structural studies to compare mature and inferred-germline Ab binding to envelope protein domain III of ZIKV and other flaviviruses. We show that affinity maturation of the light-chain variable domain is important for strong binding of the recurrent VH3-23/VK1-5 neutralizing Abs to ZIKV envelope protein domain III, and identify interacting residues that contribute to weak, cross-reactive binding to West Nile virus. These findings provide insight into the affinity maturation process and potential cross-reactivity of VH3-23/VK1-5 neutralizing Abs, informing precautions for protein-based vaccines designed to elicit germline versions of neutralizing Abs.
59 BASIC BIOLOGICAL SCIENCES↗
Analyzing Federal Agency Earth Observation Needs: NASA’s 2022 Satellite Needs Working Group Assessment
Every two years, the National Aeronautics and Space Administration (NASA) leads an assessment of Federal civilian agency Earth observation needs submitted through the Satellite Needs Working Group (SNWG) survey. Nearly 30 agencies participated in the 2022 SNWG survey, submitting 115 high-priority satellite data needs that span Earth Science and represent a wide variety of potential applications for Earth observation data. Analysis of multiple SNWG survey cycles reveals trends in agency needs toward more frequent, higher resolution data that can inform agency decision-making. NASA and partners at the National Oceanic and Atmospheric Administration (NOAA) and U.S. Geological Survey (USGS) evaluated the agency surveys during an eight-month assessment period. Assessment teams comprised of subject matter experts, technology specialists, and agency managers conducted an in-depth interview with each submitting agency to fully understand the need and discuss relevant current and upcoming satellite missions. The teams then proposed over 100 potential solutions, or new activities that NASA, NOAA, and/or USGS could undertake to help meet agency needs. A few cross-cutting potential solutions that are projected to be most valuable to SNWG agencies are under consideration for implementation by NASA in the coming years.
Katrina Virts↗
Cross-reactive immunogenicity of group A streptococcal vaccines designed using a recurrent neural network to identify conserved M protein linear epitopes
The M protein of group A streptococci (Strep A) is a major virulence determinant and protective antigen. The N-terminal sequence of the protein defines the more than 200 M types of Strep A and also contains epitopes that elicit opsonic antibodies, some of which cross-react with heterologous M types. Current efforts to develop broadly protective M protein-based vaccines are directed at identifying potential cross-protective epitopes located in the N-terminal regions of cluster-related M proteins for use as vaccine antigens. In this study, we have used a comprehensive approach using the recurrent neural network ABCpred and IEDB epitope conservancy analysis tools to predict 16 residue linear B-cell epitopes from 117 clinically relevant M types of Strep A (~88% of global Strep A infections). Furthermore, to examine the immunogenicity of these epitope-based vaccines, nine peptides that together shared ≥60% sequence identity with 37 heterologous M proteins were incorporated into two recombinant hybrid protein vaccines, in which the epitopes were repeated 2 or 3 times, respectively. The combined immune responses of immunized rabbits showed that the vaccines elicited significant levels of antibodies against all nine vaccine epitopes present in homologous N-terminal 1–50 amino acid synthetic M peptides, as well as cross-reactive antibodies against 16 of 37 heterologous M peptides predicted to contain similar epitopes. The epitope-specificity of the cross-reactive antibodies was confirmed by ELISA inhibition assays and functional opsonic activity was assayed in HL-60-based bactericidal assays. The results provide important information for the future design of broadly protective M protein-based Strep A vaccines.
60 APPLIED LIFE SCIENCES↗
Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin–orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH 3 (A) leading to the NH(X 3 Σ – , a 1 Δ) + H 2 channel
Here we simulate the photodissociation of NH 3 originating from its first excited singlet state S 1 into the NH 2 + H (radical) and NH + H 2 (molecular) channels. The states considered are the ground singlet state S 0 , the first excited singlet state S 1 and the lowest-lying triplet state T 1 , which permit for the first time a uniform treatment of the internal conversion and intersystem crossing. The simulations are based on a diabatic potential energy matrix (DPEM) of S 0 , S 1 coupled by a conical intersection seam, as well as a potential energy surface (PES) for T 1 coupled by spin-orbit coupling (SOC) to the two singlet states. The DPEM and PES are fitted to ab initio electronic structure data (ESD) including energies, energy gradients, and derivative couplings. The DPEM also defines an adiabatic to diabatic state (AtD) transformation, which is used to transform the singular adiabatic SOC into a smooth function of the nuclear coordinates in the diabatic representation, allowing the diabatic SOC to be fit to an analytical functional form. ESD and SOC data obtained from these surfaces can serve as input for either quantum or semi-classical characterization of the nonadiabatic dynamics. Using the SHARC suite of programs, nonadiabatic simulations based on over 40 000 semi-classical trajectories assess the convergence of our results. The production of NH + H 2 is not direct, but is only achieved through a quasi-statistical dissociation mechanism after internal conversion to the ground electronic state. This leads to a much lower yield comparing with the main NH 2 + H channel. The NH(X 3 Σ_) radical produced through the intersystem crossing from S 0 to T 1 is rare (~0.2%) compared to NH(a 1 Δ) due to the process being spin forbidden.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Windows in direct dissociative recombination cross sections
Model potential curves are used to show that large windows are present in direct dissociative-recombination cross sections from excited molecular-ion vibrational levels. The windows are due to the overlap of vibrational wave functions of the repulsive neutral states with the nodes of the ion vibrational wave function.
Guberman, Steven L.↗
Advanced Modes of Electrostatic and Kelvin Probe Force Microscopy for Energy Applications
Since their invention over three decades ago, electrostatic and Kelvin probe force microscopies (EFM and KPFM) have become primary tools for the characterization of electrical phenomena on the nanometer scale, with multiple applications for ferroelectrics, photovoltaics, batteries, and fuel cells among a myriad of other energy-related materials. Meanwhile, the techniques have undergone remarkable advances in terms of resolution, sensitivity, and informational content (e.g., dynamic information). In this chapter, we review the operational principles behind classical EFM/KPFM, including the various excitation/detection schemes, while also highlighting potential cross-talk and instrumental issues. Beyond classical approaches, we will describe more recent advances involving open loop detection, multifrequency/multidimensional excitation, and time-resolved methods. Finally, potential pathways for the further development of EFM/KPFM at the solid-liquid interface are discussed.
Checa, Marti↗
Prediction of High-Latitude Ionospheric Electrodynamics Using the Machine Learning Based Auroral Ionospheric Electrodynamics Model
We introduce a new framework for Machine-Learning (ML) based Auroral Ionosphere Model (ML-AIM). ML-AIM solves a current continuity equation by utilizing the ML model of Field Aligned Currents (FACs) of Kunduri et al., 2020 (https://doi.org/10.1029/2020JA027908), the FAC-derived aurora conductance model of Robinson et al., 2020 (https://doi.org/10.1029/2020JA028008), and the solar irradiance conductance model of Moen & Brekke (1993). The ML-AIM inputs are 60min time histories of solar wind plasma, interplanetary magnetic fields (IMF), and geomagnetic indices, and its outputs are ionospheric electric potential, electric fields, Pederson/Hall currents, and Joule Heating. We conduct two ML-AIM simulations for a weak geomagnetic activity on 14 May 2013 and a geomagnetic storm on 7-8 September 2017. ML-AIM produces reasonable ionospheric potential patterns such as two cell convection patterns and the enhancement of electric potentials during active times. The cross polar cap potential drop from ML-AIM is also comparable to the ones from the Weimer 2005 model, Super Dual Auroral Radar Network (SuperDARN), and Defense Meteorological Satellite Program (DMSP) F17 observations. ML-AIM is unique in a sense that it predicts ionospheric responses to the time-varying solar wind and geomagnetic conditions, while other traditional empirical model like Weimer 2005 is designed to provide static ionospheric conditions under steady solar wind/IMF conditions. In future, ML-AIM will include ML-based models of aurora precipitation and ionospheric conductance, improving its performance during active times.
H. K. Connor↗
Velocity distributions of ion beams in the plasma sheet boundary layer
The value of measured ion-beam velocity distributions as diagnostic tools to characterize the propagation and acceleration of particle beams in the plasma-sheet boundary layer is assessed. Models based on adiabatic deformation of a flowing Maxwellian, acceleration by field-aligned potentials, and current-sheet acceleration are fitted to observational data, and the results are presented in extensive diagrams and graphs. The data are found to be consistent with models involving field-aligned or cross-tail potential drops, but not with models based solely on the adiabatic deformation of initially isotropic distributions.
Eastman, T. E.↗
Measuring the cross section of the N 15 ( α , γ ) 19 F reaction using a single-fluid bubble chamber
15 N(α, γ) 19 F is believed to be the primary means of stellar nucleosynthesis of fluorine. Here we present the use of a single-fluid bubble chamber to measure the cross section of the time-inverse photo-dissociation reaction. The method benefits from a luminosity increase of several orders of magnitude due to the use of a thicker liquid target - compared to thin films or gas targets - and from the reciprocity theorem. We discuss the results of experiments at the Thomas Jefferson National Accelerator Facility, where the cross section of the photodisintegration process 19 F(γ, α) 15 N was measured by bombarding a superheated fluid of C 3 F 8 with bremsstrahlung γ rays produced by impinging a 4 - 5.5 MeV electron beam on a Cu radiator. From the photodissociation yield the cross section was extracted by performing a convolution with a Monte Carlo–generated γ-ray beam spectrum. The measurement produced a cross section that was then time inverted using the reciprocity theorem. The cross section for the 15 N(α, γ) 19 F reaction was determined down to a value in the range of hundreds of picobarns. We report that with further improvements of the experimental setup the technique could potentially push cross section measurements down to the single picobarn range.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗