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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Renormalized classical theory of quantum magnets

Here, we derive a renormalized classical spin (RCS) theory for 𝑆 >1/2 quantum magnets by constraining a generalized classical theory that includes all multipolar fluctuations to a reduced CP 1 phase space of dipolar SU(2) coherent states. When the spin Hamiltonian $\hat{ℋ}$(𝑆) is linear in the spin operators $\hat{𝑺}$ 𝑗 for each lattice site 𝑗, the RCS Hamiltonian $\tilde{ℋ}$ cl coincides with the usual classical model ℋ cl = lim 𝑆→∞⁡ $\hat{ℋ}$(𝑆). In the presence of nonlinear terms, however, the RCS theory is more accurate than ℋ cl . For the many materials modeled by spin Hamiltonians with (nonlinear) single-ion anisotropy terms, the use of the RCS theory is essential to accurately model phase diagrams and to extract the correct Hamiltonian parameters from neutron-scattering data.

magnetic anisotropy↗
NASA NTRSDate not supplied

Ensemble Forecasting/Assimilation/Emissions Estimation with WRF-Chem/DART: Accomplishments, Lessons Learned, and Future Plans

Over the past ten years, we have been conducting research on regional ensemble atmospheric composition forecasting/data assimilation/emissions estimation with WRF-Chem/DART. WRF- Chem/DART integrates the Weather Research and Forecasting model (WRF) with online chemistry (WRF-Chem) into the Data Assimilation Research Testbed (DART). DART is an ensemble data assimilation system based on the ensemble adjustment Kalman filter (EAKF) with adaptive inflation, localization (physical and state space), and an optional non-Gaussian formulation of the EAKF. DART includes assimilation of meteorological and limited chemical observations. WRF-Chem/DART extends DART to include assimilation of: MOPITT CO; IASI CO and O3; MODIS AOD; OMI O3, NO2, and SO2; TROPOMI CO, O3, NO2, and SO2, TES CO, CO2 (research mode), O3, NH3, and CH4 (research mode); CrIS CO, O3, NH3, CH4 (research mode), and PAN; SCIAMACHY NO2; GOME2a NO2; MLS O3 and HNO3; and proxy TEMPO O3, and NO2 satellite retrievals as raw retrievals or as ‘compact phase space retrievals’ (CPSRs) for profile retrievals. WRF-Chem/DART also assimilates in situ atmospheric composition measurements and uses the ‘state augmentation method’ for emissions estimation. In our presentation, we will provide an overview of WRF-Chem/DART: • applications and results; • lessons learned from: (i) independent versus joint assimilation; (ii) total/partial column versus profile retrieval assimilation; (iii) joint in situ and retrieval assimilation; (iv) assimilation at grid resolutions ranging from 100 km to 4 km; (v) dynamic emissions estimation; and • future work related to wildfire emissions estimation and intercomparison of CMAQ (online)/JEDI and CMAQ (online and offline)/DART.

WRF-Chem/DART↗
DOE OSTI2026

Chromaticity compensation of a ghost collider

The GHOST collider final focus system is a pure quadrupole-drift beamline targeting ¿* = 2 mm at four serial interaction points, with peak ¿-functions reaching ~65 km in the final triplet. Beam tracking simulations reveal that a nominal bunch develops a pronounced C-shape in longitu- dinal phase space at IP1, with ¿¿ growing from 0.15 mm to ~2.3 mm — a factor of ~15× increase that directly re- duces luminosity. The mechanism is identified as chromat- ically amplified betatron path length: off-momentum par- ticles acquire enlarged betatron amplitudes in the high-¿ final triplet, generating excess path length via the geometric ¿¿ = - 1/2 ¿ (¿'2 + ¿'2) ¿¿ integral. Within the monoenergetic Balandin framework, ¿2¿2 with ¿ = - 1/2 ¿ ¿ ¿¿ dominates ¿2¿2 by over four million times; the full beam ¿¿ is a fur- ther factor of ~27 larger, driven by ¿¿ -induced chromatic amplitude growth. Phase-advance scans confirm that ¿¿ is insensitive to the apochromatic (¿ ˜ 0) condition. When combined with the geometric hourglass effect, this distor- tion poses a challenge to maximizing luminosity within the current lattice design.

Gamage, B. [Thomas Jefferson National Accelerator ↗
NASA NTRS1976

On the stability of the solutions of the general problem of three bodies

The extent through which the initial conditions of a given three-body system may be varied without completely changing the qualitative nature of the subsequent system evolution is investigated. It is assumed that the three masses are equal, all initial velocities are zero, the first two bodies initially lie on the x-axis, and the position of the third body is confined to a specific region of space. Analysis of the system evolution for different initial positions of the third body shows that there is a whole area or 'island' in the x-y plane throughout which the initial position of the third body may be moved in a continuous fashion to produce an evolution which also changes in a continuous manner. A Monte Carlo approach is adopted to determine the full extent of this island in the general problem. It is concluded that the stability of a full solution may be directly related to the size of its island in phase space.

Standish, E. M., Jr.↗
DOE OSTI2025

Generalized entropy of gravitational fluctuations

The corrections to holographic entanglement entropy from bulk quantum fields in a classical gravitational background are now well understood. They lead, in particular, to unitary Page curves for evaporating black holes. However, the correct treatment of quantum fluctuations of the metric, including graviton excitations, is a longstanding problem. We provide a gauge-invariant prescription for the generalized entropy of gravitons in anti-de Sitter space in terms of areas and bulk entanglement entropy, generalizing the quantum extremal surface prescription to accommodate fluctuations in the semiclassical spacetime geometry. This task requires a careful treatment of the area operator on the graviton Hilbert space and the definition of a “quantum extremal gauge” in which the extremal surface is unperturbed. It also requires us to determine the correct vacuum modular Hamiltonian for the graviton field, which we fix by requiring that it doesn’t contain a boundary term in extremal gauge. We check our prescription with an explicit computation of the vacuum-subtracted generalized entropy of states containing a graviton in an AdS-Rindler background. Our results exactly match vacuum-subtracted von Neumann entropies for stress-tensor excited states in holographic conformal field theory with d > 2 dimensions. We also use covariant phase space techniques to give a partial proof of our prescription when the entanglement wedge for the background spacetime has a bifurcate Killing horizon. Along the way, we identify a class of perturbative graviton states that have parametrically larger generalized entropy, in the small G N expansion, than any low-energy excitations of an ordinary quantum field.

1/N expansion↗
DOE OSTI2025

Dynamic compression effects of H 2 ⁡O in a dynamic diamond anvil cell: Origin of metastable ice VII and its crystal growth kinetics

We report on the structural verification of metastable ice VII solidifying in the phase space of ice VI at 1.80 GPa at room temperature. Using time-resolved (TR) x-ray diffraction and TR ruby luminescence paired with high-speed microphotography utilizing a dynamic diamond anvil cell, an initial compression rate range from 0.12 to 95.84 GPa/s was explored. The solidification pressure of metastable ice VII has a potential sigmoidal dependence upon compression rate with a turnover compression rate of ∼80 GPa/s. The preferred crystallization of ice VII in the stability field of ice VI is due to the increased nucleation rate of ice VII over ice VI at 1.77 GPa that is driven by the surface energy difference between the liquid and solid phases along with the change in Gibbs free energy of solidification. The dynamic pressure-volume–compression behaviors of ice phases (VI and VII) show a lattice stiffening in both phases, especially during the compression loading. It is also found that the compression rate greatly affects the solid-solid phase transition between ice VI and VII but does not affect the liquid-solid transition between water and ice VI as much. Lastly, a third phase transition was found to occur after metastable ice VII transforms into high-density amorphous (HDA) ice, which could be a disordered hydrogen-bonded network configuration of ice VII forming out of HDA ice facilitated by the decoupling of the oxygen movement and reorientation of the H 2⁡ O molecule. These results demonstrate the complexity of a seemingly simple molecule H 2⁡ O, how it can readily change its static properties with the modification of (de)compression rate, and highlight the need to use multiple TR structural and spectroscopic probes at higher time resolutions to realize the most comprehensive understanding.

Chemical bonding↗
NASA NTRS1989

The velocity distributions of cometary protons picked up by the solar wind

Velocity space distributions of picked up cometary protons were measured by the ion mass spectrometer on the Giotto spacecraft upstream of the Halley bow shock. Large pitch angle anisotropies were observed at all distances greater than 1.2 x 10 to the 6th km from the comet. As expected, pitch angle diffusion was much more rapid than energy diffusion. When the field was quasi-parallel to the solar wind velocity vector, it was possible to discern the effect of pitch angle scattering by sunward propagating, field-aligned hydromagnetic waves, but there is evidence for other scattering modes as well. For quasi-perpendicular geometries, the pitch angle distribution was very asymmetric with phase space density peaks near pitch angles of 180 deg. It is suggested that the asymmetric pitch angle distribution may be caused by global rather than local wave-particle interactions. Just outside the shock, the pitch angle distribution was nearly isotropic and the radius of the pickup shell increased significantly.

Neugebauer, M.↗
NASA NTRS2003

Unified Models of Turbulence and Nonlinear Wave Evolution in the Extended Solar Corona and Solar Wind

The PI (Cranmer) and Co-I (A. van Ballegooijen) made significant progress toward the goal of building a "unified model" of the dominant physical processes responsible for the acceleration of the solar wind. The approach outlined in the original proposal comprised two complementary pieces: (1) to further investigate individual physical processes under realistic coronal and solar wind conditions, and (2) to extract the dominant physical effects from simulations and apply them to a one-dimensional and time-independent model of plasma heating and acceleration. The accomplishments in the report period are thus divided into these two categories: 1a. Focused Study of Kinetic MHD Turbulence. We have developed a model of magnetohydrodynamic (MHD) turbulence in the extended solar corona that contains the effects of collisionless dissipation and anisotropic particle heating. A turbulent cascade is one possible way of generating small-scale fluctuations (easy to dissipate/heat) from a pre-existing population of low-frequency Alfven waves (difficult to dissipate/heat). We modeled the cascade as a combination of advection and diffusion in wavenumber space. The dominant spectral transfer occurs in the direction perpendicular to the background magnetic field. As expected from earlier models, this leads to a highly anisotropic fluctuation spectrum with a rapidly decaying tail in the parallel wavenumber direction. The wave power that decays to high enough frequencies to become ion cyclotron resonant depends on the relative strengths of advection and diffusion in the cascade. For the most realistic values of these parameters, though, there is insufficient power to heat protons and heavy ions. The dominant oblique waves undergo Landau damping, which implies strong parallel electron heating. We thus investigated the nonlinear evolution of the electron velocity distributions (VDFs) into parallel beams and discrete phase-space holes (similar to those seen in the terrestrial magnetosphere) which are an alternate means of heating protons via stochastic interactions similar to particle-particle collisions. 1b. Focused Study of the Multi-Mode Detailed Balance Formalism. The PI began to explore the feasibility of using the "weak turbulence," or detailed-balance theory of Tsytovich, Melrose, and others to encompass the relevant physics of the solar wind. This study did not go far, however, because if the "strong" MHD turbulence discussed above is a dominant player in the wind's acceleration region, this formalism is inherently not applicable to the corona. We will continue to study the various published approaches to the weak turbulence formalism, especially with an eye on ways to parameterize nonlinear wave reflection rates. 2. Building the Unified Model Code Architecture. We have begun developing the computational model of a time-steady open flux tube in the extended corona. The model will be "unified" in the sense that it will include (simultaneously for the first time) as many of the various proposed physical processes as possible, all on equal footing. To retain this generality, we have formulated the problem in two interconnected parts: a completely kinetic model for the particles, using the Monte Carlo approach, and a finite-difference approach for the self-consistent fluctuation spectra. The two codes are run sequentially and iteratively until complete consistency is achieved. The current version of the Monte Carlo code incorporates gravity, the zero-current electric field, magnetic mirroring, and collisions. The fluctuation code incorporates WKJ3 wave action conservation and the cascade/dissipation processes discussed above. The codes are being run for various test problems with known solutions. Planned additions to the codes include prescriptions for nonlinear wave steepening, kinetic velocity-space diffusion, and multi-mode coupling (including reflection and refraction).

Cranmer, Steven R.↗
DOE OSTI2025

Leveraging intermediate resonances to probe CP violation at colliders

We explore the phenomenological impact of interference in tree-level contributions to three-body final states in $2\rightarrow 3$ scattering processes. This work introduces a novel search strategy leveraging asymmetries to enable sensitivity to CP-violating effects in less well-explored regions of phase space. Analytically, we demonstrate the effectiveness of this observable in probing interference between Standard Model charged-current decays and effective left-handed vector interactions, illustrated in a toy model featuring a scalar leptoquark, $S_1 \sim (3, 1, -\,1/3)$. Numerically, we apply this framework to studying the process $pp\rightarrow b \tau \nu $; unlike traditional high-$p_T$ searches or “bump hunts”, this approach utilizes an intermediate energy regime – where new physics is neither light enough to be produced on shell or heavy enough to justify an effective field theory treatment. A proof-of-principle analysis at parton level demonstrates a percent-level asymmetry, with sensitivity also to BSM weak-CP phase. While the specific phase sensitivity is diminished at particle level due to showering and detector effects, a machine learning classifier can recover sensitively to the presence of SM-BSM interference, significantly outperforming standard analysis methods. Notably discrimination between BSM signal and SM background could be achieved at the 2$\sigma $ level for the current LHC dataset and 8$\sigma $ at the High-Luminosity LHC. Moreover, this asymmetry observable as defined can also be more broadly applied to other searches for CP-violation in $2\rightarrow 3$ processes in present and future collider environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2002

Self-Consistent Magnetosphere-Ionosphere Coupling and Associated Plasma Energization Processes

Magnetosphere-Ionosphere (MI) coupling and associated with this process electron and ion energization processes have interested scientists for decades and, in spite of experimental and theoretical research efforts, are still ones of the least well known dynamic processes in space plasma physics. The reason for this is that the numerous physical processes associated with MI coupling occur over multiple spatial lengths and temporal scales. One typical example of MI coupling is large scale ring current (RC) electrodynamic coupling that includes calculation of the magnetospheric electric field that is consistent with the ring current (RC) distribution. A general scheme for numerical simulation of such large-scale magnetosphere-ionosphere coupling processes has been presented earlier in many works. The mathematical formulation of these models are based on "modified frozen-in flux theorem" for an ensemble of adiabatically drifting particles in the magnetosphere. By tracking the flow of particles through the inner magnetosphere, the bounce-averaged phase space density of the hot ions and electrons can be reconstructed and the magnetospheric electric field can be calculated such that it is consistent with the particle distribution in the magnetosphere. The new a self-consistent ring current model has been developed that couples electron and ion magnetospheric dynamics with calculation of electric field. Two new features were taken into account in addition to the RC ions, we solve an electron kinetic equation in our model, self-consistently including these results in the solution. Second, using different analytical relationships, we calculate the height integrated ionospheric conductances as the function of precipitated high energy magnetospheric electrons and ions as produced by our model. This results in fundamental changes to the electric potential pattern in the inner magnetosphere, with a smaller Alfven boundary than previous potential formulations would predict but one consistent with recent satellite observations. This leads to deeper penetration of the plasma sheet ions and electrons into the inner magnetosphere and more effective ring current ions and electron energization.

Khazanov, G. V.↗
NASA NTRS2016

Preferential Heating of Oxygen 5+ Ions by Finite-Amplitude Oblique Alfven Waves

Minor ions in the fast solar wind are known to have higher temperatures and to flow faster than protons in the interplanetary space. In this study we combine previous research on parametric instability theory and 2.5D hybrid simulations to study the onset of preferential heating of Oxygen 5+ ions by large-scale finite-amplitude Alfven waves in the collisionless fast solar wind. We consider initially non-drifting isotropic multi-species plasma, consisting of isothermal massless fluid electrons, kinetic protons and kinetic Oxygen 5+ ions. The external energy source for the plasma heating and energization are oblique monochromatic Alfven-cyclotron waves. The waves have been created by rotating the direction of initial parallel pump, which is a solution of the multi-fluid plasma dispersion relation. We consider propagation angles theta less than or equal to 30 deg. The obliquely propagating Alfven pump waves lead to strong diffusion in the ion phase space, resulting in highly anisotropic heavy ion velocity distribution functions and proton beams. We discuss the application of the model to the problems of preferential heating of minor ions in the solar corona and the fast solar wind.

Maneva, Yana G.↗
NASA NTRS2017

Electron Scattering by High-Frequency Whistler Waves at Earth's Bow Shock

Electrons are accelerated to non-thermal energies at shocks in space and astrophysical environments. While different mechanisms of electron acceleration have been proposed, it remains unclear how non-thermal electrons are produced out of the thermal plasma pool. Here, we report in situ evidence of pitch-angle scattering of non-thermal electrons by whistler waves at Earths bow shock. On 2015 November 4, the Magnetospheric Multiscale (MMS) mission crossed the bow shock with an Alfvn Mach number is approximately 11 and a shock angle of approximately 84deg. In the ramp and overshoot regions, MMS revealed bursty enhancements of non-thermal (0.52 keV) electron flux, correlated with high-frequency (0.2 - 0.4 Omega(sub ce), where Omega(sub ce) is the cyclotron frequency) parallel-propagating whistler waves. The electron velocity distribution (measured at 30 ms cadence) showed an enhanced gradient of phase-space density at and around the region where the electron velocity component parallel to the magnetic field matched the resonant energy inferred from the wave frequency range. The flux of 0.5 keV electrons (measured at 1ms cadence) showed fluctuations with the same frequency. These features indicate that non-thermal electrons were pitch-angle scattered by cyclotron resonance with the high-frequency whistler waves. However, the precise role of the pitch-angle scattering by the higher-frequency whistler waves and possible nonlinear effects in the electron acceleration process remains unclear.

Oka, M.↗
NASA NTRS2004

Modified Coulomb-Dipole Theory for 2e Photoionization

In the light of recent experiment on 2e photoionization of Li near threshold, we have considered a modification of the Coulomb-dipole theory, retaining the basic assumption that the threshold is dominated by asymmetric events in phase space [implies r(sub 1), k(sub 1)) greater than or equal to 2(r(sub 2), k(sub )]. In this region [in a collinear model, 2/r(sub 12) approached + 2/(r(sub 1)+r(sub 2)] the interaction reduces to V(rIsub 1) is greater than or equal to 2r(sub 2) is identically equal to [(-Z/r(sub 2)-(A-1)/r(sub 1)] + [(-2r(sub 2)/r(sub 1 exp 2)] is identically equal to V(sub c)+[V(sub d)]. For two electron emission Z = 2, thus both electrons see a Coulomb potential (V(sub c)) asymptotically, albeit each seeing a different charge. The residual potential (V(sub d)) is dipole in character. Writing the total psi = psi (sub c) + psi(sub d) = delta psi, and noting that. (T+V(sub c)-E)psy(sub c) = 0 and (T+V(sub c))psi(sub d) = 0 can be solved exactly, we find, substituting psi into the complete Schrod. Eq., that delta psi = -(H-E)(exp -1)(V(sub d) psi(sub 0)+V(sub c psi (sub 1). Using the fact that the absolute value of V(sub c) is much more than the absolute value of V(sub d) in almost all of configuration space, we can replace H by H(sub 0) in 9H-E)(exp -1) to obtain an improved approximation psi (improved) = psi(sub c) + psi(sub d) -(H(sub 0)-E)(exp -1) (V(sub c) psi (sub 0) + V(sub c) psi(sub 1). Here's the Green's function (H(sub 0)-E)(exp -1), can be exhibited explicitly, but the last term in psi (improved) is small, compared to the first two terms. Inserting them into the transition matrix element, which one handles in the usual way, we obtain in the limit E approaches 0, the threshold law: Q(E) alpha E + M(E)E(exp 5/4) + higher order (Eq. 1a). The modulation function, M(E), is a well-defined (but very non-trivial integral, but it is expected to be well approximated by a sinusoidal function containing a dipole phase term (M(E) = c sin[alpha log (E) + micron] (Eq. 1b). Experimental results show definite modulations, and are well fitted by Eqs (1).

Source record↗
NASA NTRS1993

Using emergent order to shape a space society

A fast-growing movement in the scientific community is reshaping the way that we view the world around us. The short-hand name for this movement is 'chaos'. Chaos is a science of the global, nonlinear nature of systems. The center of this set of ideas is that simple, deterministic systems can breed complexity. Systems as complex as the human body, ecology, the mind or a human society. While it is true that simple laws can breed complexity, the other side is that complex systems can breed order. It is the latter that I will focus on in this paper. In the past, nonlinear was nearly synonymous with unsolvable because no general analytic solutions exist. Mathematically, an essential difference exists between linear and nonlinear systems. For linear systems, you just break up the complicated system into many simple pieces and patch together the separated solutions for each piece to form a solution to the full problem. In contrast, solutions to a nonlinear system cannot be added to form a new solution. The system must be treated in its full complexity. While it is true that no general analytical approach exists for reducing a complex system such as a society, it can be modeled. The technical involves a mathematical construct called phase space. In this space stable structures can appear which I use as analogies for the stable structures that appear in a complex system such as an ecology, the mind or a society. The common denominator in all of these systems is that they rely on a process called feedback loops. Feedback loops link the microscopic (individual) parts to the macroscopic (global) parts. The key, then, in shaping a space society, is in effectively using feedback loops. This paper will illustrate how one can model a space society by using methods that chaoticists have developed over the last hundred years. And I will show that common threads exist in the modeling of biological, economical, philosophical, and sociological systems.

Graps, Amara L.↗
DOE OSTI2025

A systematic exploration of the hydrolysis products of the uranium trioxide polymorphs and their optical vibrational spectra

Study of the uranium trioxide (UO 3 )-water system is complex with inconclusive results and limited details in the literature. The UO 3 system is home to at least seven structural polymorphs and an amorphous phase. The proposed hydrolysis products of UO 3 are just as numerous, yet investigations of these alteration products are sporadic and generally antiquated, thus requiring systematic investigations. Recent developments in the understanding of UO 3 phase space, aided by improvements in analytical and computational techniques, necessitate more modern investigations into the uranyl hydroxide family and their naturally occurring mineral counterparts. We present findings from a systematic investigation of the products formed via hydrothermal reactions of common UO 3 polymorphs and discuss how the equatorial coordination of the uranyl/uranyl-like ions within the UO 3 precursors leads to differences in the optical vibrational spectra of the resulting hydrolysis products. The hypo-stochiometric nature of α-UO 2 (OH) 2 allows for the formation of multiple unique uranyl sites and a distortion of the unit cell to a lower symmetry. This study provides, for the first time, an analysis of β-UO 2 (OH) 2 using modern techniques and instrumentation (Raman/infrared spectroscopy and powder x-ray diffraction) and lays a foundation for future time-dependent investigations into the structural dependence of the hydrolysis kinetics of the UO 3 phases. In conclusion, given the prevalence of UO 3 at both ends of the nuclear fuel cycle, an understanding of its behavior with water has applications ranging from nuclear forensics to waste management and environmental transport.

Uranium trioxide↗
NASA NTRS2005

Simultaneous Chandra X ray, Hubble Space Telescope Ultraviolet, and Ulysses Radio Observations of Jupiter's Aurora

Observations of Jupiter carried out by the Chandra Advanced CCD Imaging Spectrometer (ACIS-S) instrument over 24-26 February 2003 show that the auroral X-ray spectrum consists of line emission consistent with high-charge states of precipitating ions, and not a continuum as might be expected from bremsstrahlung. The part of the spectrum due to oxygen peaks around 650 eV, which indicates a high fraction of fully stripped oxygen in the precipitating ion flux. A combination of the OVIII emission lines at 653 eV and 774 eV, as well as the OVII emission lines at 561 eV and 666 eV, are evident in the measure auroral spectrum. There is also line emission at lower energies in the spectral region extending from 250 to 350 eV, which could be from sulfur and/or carbon. The Jovian auroral X-ray spectra are significantly different from the X-ray spectra of comets. The charge state distribution of the oxygen ions implied by the measured auroral X-ray spectra strongly suggests that independent of the source of the energetic ions, magnetospheric or solar wind, the ions have undergone additional acceleration. This spectral evidence for ion acceleration is also consistent with the relatively high intensities of the X rays compared with the available phase space density of the (unaccelerated) source populations of solar wind or magnetospheric ions at Jupiter, which are orders of magnitude too small to explain the observed emissions. The Chandra X-ray observations were executed simultaneously with observations at ultraviolet wavelengths by the Hubble Space Telescope and at radio wavelengths by the Ulysses spacecraft. These additional data sets suggest that the source of the X rays is magnetospheric in origin and that the precipitating particles are accelerated by strong field-aligned electric fields, which simultaneously create both the several-MeV energetic ion population and the relativistic electrons observed in situ by Ulysses that are correlated with approx.40 min quasi-periodic radio outbursts.

Elsner, R. F.↗
DOE OSTI2026

Metal–bicarbonate ion pairing in alkaline aqueous solutions from multilevel embedded correlated wavefunction theory and molecular dynamics

In this work, we examine ion-pairing mechanisms of bicarbonates in alkaline aqueous solutions with the divalent metal ions most abundantly present in seawater, namely, Ca 2+ and Mg 2+ . We employ a rare-event enhanced sampling approach within first-principles molecular dynamics to explore regions of phase space spanning solvent-shared to contact ion pairs. Second-order Møller–Plesset perturbation theory (MP2) corrections are subsequently applied in an embedding framework (EMB) to refine the electronic structure of stationary states and associated reaction barriers along the free-energy profiles while retaining the extended solvent effects at the density functional theory (DFT) level. Ca 2+ –HCO 3 − was previously hypothesized to exist in a solvent-shared ion pair (SSHIP) by DFT studies with an endergonic contact ion pair (CIP) formation; however, our EMB-MP2 refinement of the DFT ion-pairing pathways reveals that Ca 2+ and HCO 3 − form a virtually barrier-free CIP in alkaline solutions, with even more energetic ease than the widely studied Ca–CO 3 ion pair. We find qualitative agreement between DFT and EMB-MP2 for Mg 2+ —unlike Ca 2+ , Mg 2+ refuses to shed its strong hydration shell, thereby preferring a SSHIP state with a significant activation barrier to crossover to the CIP forms—a trait reminiscent of ion pairing in Mg–CO 3 and closely related to the kinetic limitations underlying the famous subject of the dolomite problem. Our study highlights the importance of improved electronic structure descriptions of liquids, modeled as a condensed phase of matter lacking in long-range crystalline order. It also strongly suggests that Ca 2+ –HCO 3 − CIPs are likely precursors involved in prenucleation of CaCO 3 mineral formation in seawater.

Sharma, Vidushi [Princeton Plasma Physics Laborato↗
NASA NTRS2008

Fast Plasma Instrument for MMS: Simulation Results

Magnetospheric Multiscale (MMS) mission will study small-scale reconnection structures and their rapid motions from closely spaced platforms using instruments capable of high angular, energy, and time resolution measurements. The Dual Electron Spectrometer (DES) of the Fast Plasma Instrument (FPI) for MMS meets these demanding requirements by acquiring the electron velocity distribution functions (VDFs) for the full sky with high-resolution angular measurements every 30 ms. This will provide unprecedented access to electron scale dynamics within the reconnection diffusion region. The DES consists of eight half-top-hat energy analyzers. Each analyzer has a 6 deg. x 11.25 deg. Full-sky coverage is achieved by electrostatically stepping the FOV of each of the eight sensors through four discrete deflection look directions. Data compression and burst memory management will provide approximately 30 minutes of high time resolution data during each orbit of the four MMS spacecraft. Each spacecraft will intelligently downlink the data sequences that contain the greatest amount of temporal structure. Here we present the results of a simulation of the DES analyzer measurements, data compression and decompression, as well as ground-based analysis using as a seed re-processed Cluster/PEACE electron measurements. The Cluster/PEACE electron measurements have been reprocessed through virtual DES analyzers with their proper geometrical, energy, and timing scale factors and re-mapped via interpolation to the DES angular and energy phase-space sampling measurements. The results of the simulated DES measurements are analyzed and the full moments of the simulated VDFs are compared with those obtained from the Cluster/PEACE spectrometer using a standard quadrature moment, a newly implemented spectral spherical harmonic method, and a singular value decomposition method. Our preliminary moment calculations show a remarkable agreement within the uncertainties of the measurements, with the results obtained by the Cluster/PEACE electron spectrometers. The data analyzed was selected because it represented a potential reconnection event as currently published.

Figueroa-Vinas, Adolfo↗