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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

A Dedicated Muon EDM Experiment in the `g-2 Storage Ring

Spin precession experiments offer exciting motivations to search for new physics. We propose here an idea of using a modified version of the Muon g-2 storage ring for a potential new scientific program to search for a non-zero muon electric dipole moment (EDM). Using both electric and magnetic dipole fields to produce a "frozen spin" condition for the MDM (all the while enhancing the EDM spin precession), the storage ring would operate at a lower central muon momentum than for the present Muon g-2 measurement. The incident proton beam on target for the muon production can be obtained from the PIP-II high intensity proton beam. Preliminary calculations and simulation results of muon production at 800 MeV PoT, along with the determination of the closed orbit inside the hybrid 'g-2' storage ring configuration, shall be presented. Possibilities of using the 'g-2' storage ring as a test bench to demonstrate the freezing of the MDM spin precession shall be discussed. The operational range of the muon's momentum and energy, and their respective window of electric and magnetic field values to establish the frozen spin condition, shall be presented. We shall also briefly discuss the physics prospects and improvements in muon EDM bounds upon using Fermilab's PIP-II beam.

Narayanan, Aakaash [Fermilab] (ORCID:0000000157944↗
NASA NTRS1999

Mercury's Magnetosphere

Among the major discoveries made by the Mariner 10 mission to the inner planets was the existence of an intrinsic magnetic field at Mercury with a dipole moment of approx. 300 nT R(sup 3, sub M). This magnetic field is sufficient to stand off the solar wind at an altitude of about 1 R(sub M) (i.e. approx. 2439 km). Hence, Mercury possesses a 'magnetosphere' from which the so]ar wind plasma is largely excluded and within which the motion of charged particles is controlled by the planetary magnetic field. Despite its small size relative to the magnetospheres of the other planets, a Mercury orbiter mission is a high priority for the space physics community. The primary reason for this great interest is that Mercury unlike all the other planets visited thus far, lacks a significant atmosphere; only a vestigial exosphere is present. This results in a unique situation where the magnetosphere interacts directly with the outer layer of the planetary crust (i.e. the regolith). At all of the other planets the topmost regions of their atmospheres become ionized by solar radiation to form ionospheres. These planetary ionospheres then couple to electrodynamically to their magnetospheres or, in the case of the weakly magnetized Venus and Mars, directly to the solar wind. This magnetosphere-ionosphere coupling is mediated largely through field-aligned currents (FACs) flowing along the magnetic field lines linking the magnetosphere and the high-latitude ionosphere. Mercury is unique in that it is expected that FACS will be very short lived due to the low electrical conductivity of the regolith. Furthermore, at the earth it has been shown that the outflow of neutral atmospheric species to great altitudes is an important source of magnetospheric plasma (following ionization) whose composition may influence subsequent magnetotail dynamics. However, the dominant source of plasma for most of the terrestrial magnetosphere is the 'leakage'of solar wind across the magnetopause and more direct entry through the northern and southern cusps. Although Mariner 10 did not return plasma composition measurements, the Hermean magnetosphere should be ideal for measuring the manner and rate of solar wind plasma entry due to the lack of strong internal atmospheric sources. Finally, the solar wind conditions experienced by Mercury as it orbits the Sun at 0.31 to 0.47 AU are quite different from those typically encountered by the Earth. This may allow for new understanding of the external factors affecting the transfer of mass, momentum and energy from the solar wind to planetary magnetospheres. This article provides a brief overview of what is now known about Mercury's magnetosphere and why it is a priority target for future planetary missions.

Slavin, J. A.↗
DOE OSTI2021

Creation of an unexpected plane of enhanced covalency in cerium(III) and berkelium(III) terpyridyl complexes

Abstract Controlling the properties of heavy element complexes, such as those containing berkelium, is challenging because relativistic effects, spin-orbit and ligand-field splitting, and complex metal-ligand bonding, all dictate the final electronic states of the molecules. While the first two of these are currently beyond experimental control, covalent M‒L interactions could theoretically be boosted through the employment of chelators with large polarizabilities that substantially shift the electron density in the molecules. This theory is tested by ligating Bk III with 4’-(4-nitrophenyl)-2,2’:6’,2”-terpyridine (terpy*), a ligand with a large dipole. The resultant complex, Bk(terpy*)(NO 3 ) 3 (H 2 O)·THF, is benchmarked with its closest electrochemical analog, Ce(terpy*)(NO 3 ) 3 (H 2 O)·THF. Here, we show that enhanced Bk‒N interactions with terpy* are observed as predicted. Unexpectedly, induced polarization by terpy* also creates a plane in the molecules wherein the M‒L bonds trans to terpy* are shorter than anticipated. Moreover, these molecules are highly anisotropic and rhombic EPR spectra for the Ce III complex are reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

On-Orbit Performance & Operation of the Attitude & Pointing Control Subsystems on ASTERIA

The Arcsecond Space Telescope Enabling Research in Astrophysics (ASTERIA) is a 6U CubeSat that was deployed from the International Space Station on 20 November 2017. The underlying goal of the mission is to image and perform photometry on bright, nearby stars and possibly detect transiting exoplanets orbiting these stars. As a technology demonstration with an eye to enable this science, the payload must be pointed with a stability of 5 arcseconds RMS over 20-minute observations and a repeatability of 1 arcsecond RMS across multiple observations. A two-stage control system was employed to achieve these pointing requirements: reaction wheels control the attitude of the spacecraft bus while a piezo stage translates the focal plane array to control the pointing of the payload. This paper will present on-orbit results that demonstrate a pointing stability of 0.5 arcsecond RMS over 20 minutes and a pointing repeatability of 1 milliarcsecond RMS from observation to observation, the best pointing of a CubeSat to date. In addition, this paper will discuss the pointing achieved by the attitude control subsystem alone, pointing issues due to temporarily bright pixels, hot pixels, and reaction wheel speed reversals or zero crossings, the deployment and Sun acquisition phase, momentum management issues arising from a large residual dipole, and some of the anomalies encountered with the attitude control subsystem.

Pong, Christopher M.↗
DOE OSTI2020

Real-Time Time-Dependent Nuclear–Electronic Orbital Approach: Dynamics beyond the Born–Oppenheimer Approximation

The quantum mechanical treatment of both electrons and nuclei is crucial in nona- diabatic dynamical processes such as proton-coupled electron transfer. The nuclear electronic orbital (NEO) method provides an elegant framework for including nuclear quantum effects beyond the Born-Oppenheimer approximation. To enable the study of nonequilibrium properties, we derive and implement a real-time NEO (RT-NEO) approach based on time-dependent Hatree-Fock or density functional theory, in which both the electronic and nuclear degrees of freedom are propagated in a time-dependent variational framework. Nuclear and electronic spectral features can be resolved from the time-dependent dipole moment computed using the RT-NEO method. The test cases demonstrate the dynamical interplay between the quantum nuclei and the electrons through vibronic coupling. Moreover, vibrational excitation in the RT-NEO approach is demonstrated by applying a resonant driving eld, and electronic excitation is demonstrated by simulating excited state intramolecular proton transfer. This work shows that the RT-NEO approach is a promising tool to study nonadiabatic quantum dynamical processes within a time-dependent variational description for the coupled electronic and nuclear degrees of freedom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Fluorophilic Sigma(σ)‐Lock Self‐Healable Copolymers

Although F-Containing molecules and macromolecules are often used in molecular biology to increase the binding with Lewis acidic groups by introducing favorable C−F dipoles, there is virtually no experimental evidence and limited understanding of the nature of these interactions, especially their role in synthetic polymeric materials. These studies elucidate the molecular origin of inter- and intra-Chain interactions responsible for self-healing of F-Containing copolymers composed of pentafluorostyrene and n-butyl acrylate units (p(PFS/nBA). Guided by dynamic surface oscillating force (SOF) and spectroscopic measurements supported by molecular dynamics (MD) simulations, these studies show that the reformation of σ-σ orbitals in −C−F of PFS and CH 3 CH 2 − of nBA units enables the recovery of entropic energy via fluorophilic-σ-lock van der Waals forces when PFS/nBA molar ratios are ~50/50. The strength of these interactions determined experimentally for self-healable PFS/nBA compositions is in the order ~0.3 kcal/mol which primarily comes from fluorophilic-σ-lock (~70 %) contributions. These interactions are significantly diminished for non-self-healable counterparts. Strongly polarized −C−F σ orbitals create lateral dipolar forces enhancing the affinity towards −C−H orbitals, facilitating energetically favorable interactions. Entropic recovery driven by non-Covalent bonding offers a valuable tool in designing materials with unique functionalities, particularly self-healable batteries and energy storage devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry

The equilibrium structures, harmonic vibrational frequencies, quadratic force fields, dipole moments, and IR intensities of several triatomic bromine compounds of known or potential importance in stratospheric ozone depletion chemistry have been determined using the CCSD(T) electron correlation method in conjunction with a basis set of triple zeta double polarized (TZ2P) quality. Specifically, the molecules included in the present study are HOBr, HBrO, FOBr, FBrO, BrNO, BrON, Br2O, BrBrO, BrCN, BrNC, ClOBr, ClBrO, and BrClO. Very accurate isomeric energy differences have also been determined at the CCSD(T) level with atomic natural orbital basis sets that include through g-type functions. In most cases, the isomer with a normal neutral Lewis dot structure is the lowest energy form, with the single exception that FBRO is predicted to be 11.1 kcal/mol (0 K) lower in energy than FOBr. In all cases, however, the hypervalent isomer is more stable relative to the isomer with a normal Lewis dot structure as compared to the chlorine analogs. Consistent with this observation, the energy of the last three molecules given above increases in the order ClOBr less than ClBrO less than BrClO. The CCSD(T)/TZ2P geometries and vibrational frequencies are in good agreement with the available experimental data. Heats of formation are determined for all species using a combination of theoretical isomeric, homodesmic, and isodesmic reaction energies. The accuracy of these quantities is ultimately dependent on the reliability of the experimental heat of formation of HOBr.

Lee. Timothy J.↗
NASA NTRS1995

Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry

The equilibrium structures, harmonic vibrational frequencies, quadratic force fields, dipole moments, and IR intensities of several triatomic bromine compounds of known or potential importance in stratospheric ozone depletion chemistry have been determined using the CCSD(T) electron correlation method in conjunction with a basis set of triple zeta double polarized (TZ2P) quality. Specifically, the molecules included in the present study are HOBr, HBrO, FOBr, FBrO, BrNO, BrON, Br2O, BrBrO, BrCN, BrNC, ClOBr, ClBrO, and BrClO. Very accurate isomeric energy differences have also been determined at the CCSD(T) level with atomic natural orbital basis sets that include through g-type functions. In most cases, the isomer with a normal neutral Lewis dot structure is the lowest energy form, with the single exception that FBrO is predicted to be 11.1 kcal/mol (0 K) lower in energy than FOBr. In all cases, however, the hypervalent isomer is more stable relative to the isomer with a normal Lewis dot structure as compared to the chlorine analogs. Consistent with this observation, the energy of the last three molecules given above increases in the order ClOBr less than ClBrO less than BrClO. The CCSD(T)/TZ2P geometries and vibrational frequencies are in good agreement with the available experimental data. Heats of formation are determined for all species using a combination of theoretical isomeric, homodesmic, and isodesmic reaction energies. The accuracy of these quantities is ultimately dependent on the reliability of the experimental heat of formation of HOBr.

Lee, Timothy J.↗
NASA NTRS2017

Electric Potential and Electric Field Imaging with Dynamic Applications: 2017 Research Award Innovation

The technology and methods for remote quantitative imaging of electrostatic potentials and electrostatic fields in and around objects and in free space is presented. Electric field imaging (EFI) technology may be applied to characterize intrinsic or existing electric potentials and electric fields, or an externally generated electrostatic field may be used for illuminating volumes to be inspected with EFI. The baseline sensor technology (e-Sensor) and its construction, optional electric field generation (quasi-static generator), and current e- Sensor enhancements (ephemeral e-Sensor) are discussed. Critical design elements of current linear and real-time two-dimensional (2D) measurement systems are highlighted, and the development of a three dimensional (3D) EFI system is presented. Demonstrations for structural, electronic, human, and memory applications are shown. Recent work demonstrates that phonons may be used to create and annihilate electric dipoles within structures. Phonon induced dipoles are ephemeral and their polarization, strength, and location may be quantitatively characterized by EFI providing a new subsurface Phonon-EFI imaging technology. Initial results from real-time imaging of combustion and ion flow, and their measurement complications, will be discussed. These new EFI capabilities are demonstrated to characterize electric charge distribution creating a new field of study embracing areas of interest including electrostatic discharge (ESD) mitigation, crime scene forensics, design and materials selection for advanced sensors, combustion science, on-orbit space potential, container inspection, remote characterization of electronic circuits and level of activation, dielectric morphology of structures, tether integrity, organic molecular memory, atmospheric science, and medical diagnostic and treatment efficacy applications such as cardiac polarization wave propagation and electromyography imaging.

Generazio, Ed↗
NASA NTRS1981

Oscillator strengths and collision strengths for S v

Observations of the optical extreme-ultraviolet spectrum of the Jupiter planetary system during the Voyager space mission revealed bright emission lines of some sulfur ions. The spectra of the torus at the orbit of Io are likely to contain S V lines. The described investigation provides oscillator strengths and collision strengths for the first four UV lines. The collision strengths from the ground state to four other excited states are also obtained. Use is made of a two-state calculation which is checked for convergence for some transitions by employing a three-state or a four-state approximation. Target wave functions for S V are calculated so that the oscillator strengths calculated in dipole length and dipole velocity approximations agree within 5%.

Van Wyngaarden, W. L.↗
NASA NTRS1980

On the search for an intrinsic magnetic field at Venus

Magnetic field observations obtained by the Pioneer Venus orbiter at low altitude are now available for two sets of orbits in the Venus wake. Data from these 130 orbits are examined for possible surface correlated features or any intrinsic magnetic moment. No surface correlated magnetic fields are observed, but the threshold for the detectability of such fields at Venus is about an order of magnitude greater than at the moon. A surface feature of 10 deg extent would have to create an anomaly of at least 5 gammas at 200 km to be detected in the Pioneer Venus data. Using measurements averaged in 72 10 x 10 deg bins, a planetary magnetic dipole moment of 0.87 + or - 3.00 x 10 to the 21st gauss-cu cm is obtained. Thus the upper limit of the present day Venus moment is less than 4 x 10 to the -5th of the terrestrial moment.

Russell, C. T.↗
NASA NTRS1972

Imp 5 magnetic-field measurements in the high-latitude outer magnetosphere near the noon meridian.

Results of Imp 5 magnetic-field measurements at geomagnetic latitudes up to 75 deg and at distances beyond six earth radii, revealing the permanent existence of a broad depressed field region centered on the polar or dayside cusp. Field strengths at seven earth radii on cusp field lines that connect to the earth are typically only 50 to 70% of that of an undistorted dipole field. The transition region between the magnetosheath and the point where the fields are clearly of dipolar origin is characterized by large-amplitude fluctuations and the lack of a clear magnetopause boundary. Magnetic-field perturbations are observed in the cusp region with magnitudes up to 45 gamma and in directions that are approximately perpendicular to the average field. These perturbations are suggestive of field-aligned currents, and their magnitudes are consistent with the low-altitude measurements obtained on polar-orbiting spacecraft.

Fairfield, D. H.↗
DOE OSTI2021

Bond order predictions using deep neural networks

Machine learning is an extremely powerful tool for the modern theoretical chemist since it provides a method for bypassing costly algorithms for solving the Schrödinger equation. Already, it has proven able to infer molecular and atomic properties such as charges, enthalpies, dipoles, excited state energies, and others. Most of these machine learning algorithms proceed by inferring properties of individual atoms, even breaking down total molecular energy into individual atomic contributions. In this paper, we introduce a modified version of the Hierarchically Interacting Particle Neural Network (HIP-NN) capable of making predictions on the bonds between atoms rather than on the atoms themselves. We train the modified HIP-NN to infer bond orders for a large number of small organic molecules as computed via the Natural Bond Orbital package. We demonstrate that the trained model is extensible to molecules much larger than those in the training set by studying its performance on the COMP6 dataset. This method has applications in cheminformatics and force field parameterization and opens a promising future for machine learning models to predict other quantities that are defined between atoms such as density matrix elements, Hamiltonian parameters, and molecular reactivities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Self-interaction correction in water–ion clusters

We study the importance of self-interaction errors in density functional approximations for various water–ion clusters. We have employed the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to describe binding energies of hydrogen-bonded water–ion clusters, i.e., water–hydronium, water– hydroxide, water–halide, as well as non-hydrogen-bonded water–alkali clusters. In the hydrogen-bonded water–ion clusters, the building blocks are linked by hydrogen atoms, although the links are much stronger and longer-ranged than the normal hydrogen bonds between water molecules, because the monopole on the ion interacts with both permanent and induced dipoles on the water molecules. We find that self-interaction errors overbind the hydrogen-bonded water– ion clusters and that FLOSIC reduces the error and brings the binding energies into closer agreement with higher–level calculations. Here, the non-hydrogen-bonded water–alkali clusters are not significantly affected by self-interaction errors. Self-interaction corrected PBE predicts the lowest mean unsigned error in binding energies (≤ 50 meV/H 2 O) for hydrogen-bonded water–ion clusters. Self-interaction errors are also largely dependent on the cluster size, and FLOSIC does not accurately capture the subtle variation in all clusters, indicating the need for further refinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

High resolution electronic spectroscopy of uranium mononitride, UN

The isoelectronic molecules UN and UO + are known to have Ω = 3.5 and Ω = 4.5 ground states, respectively (where Ω is the unsigned projection of the electronic angular momentum along the internuclear axis). A ligand field theory model has been proposed to account for the difference [Matthew and Morse, J. Chem. Phys. 138, 184303 (2013)]. The ground state of UO + arises from the U 3+ (5f 3 ( 4 I 4.5 ))O 2− configuration. Owing to the higher nominal charge of the N 3− ligand, the U 3+ ion in UN is stabilized by promoting one of the 5f electrons to the more polarizable 7s orbital, reducing the repulsive interaction with the ligand and rendering U 3+ (5f 2 7s( 4 H 3.5 ))N 3− the lowest energy configuration. In the present work, we have advanced the characterization of the UN ground state through studies of two electronic transitions, [18.35]4.5-X(1)3.5 and [18.63]4.5-X(1)3.5, using sub-Doppler laser excitation techniques with fluorescence detection. Further, spectra were recorded under field-free conditions and in the presence of static electric or magnetic fields. The ground state electric dipole moment [μ = 4.30(2) D] and magnetic g e -factor [2.160(9)] were determined from these data. These values were both consistent with the 5f 2 7s configurational assignment. Dispersed fluorescence measurements were used to determine vibrational constants for the ground and first electronically excited states. Electric dipole moments and magnetic g e -factors are also reported for the higher-energy electronically excited states.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS1974

Convection in a Martian magnetosphere

Data from the Mars 2 and 3 orbiters suggest the existence of a Martian magnetosphere. We wish to point out that the Martian magnetosphere would probably be one in which the drag on magnetic field lines tied to a highly conducting day side ionosphere greatly inhibits the line-merging rate at the magnetopause. We deduce a maximum merging speed that is 1-2 orders of magnitude less than the local Alfven speed. We also conclude that the magnetospheric magnetic fields caused by ionospheric currents should be comparable to those due to the small intrinsic dipole moment implied by the spacecraft data. The shape and the size of the magnetosphere are likely to be highly variable.

Rassbach, M. E.↗
NASA NTRS1979

Inhibition of solar wind impingement on Mercury by planetary induction currents

Analytic methods are developed for taking into account finite planetary conductivity in modeling departures from equilibrium of a magnetospheric boundary caused by solar wind stagnation pressure variations. Using the lowest suggested value of the planetary dipole moment (2.4 x 10 to the 22nd G cu cm), it is estimated that a minimum pressure of about 38 P sub 0 (where P sub 0 is the external stagnation pressure in the steady state) is required to force the standoff distance down to the subsolar surface of Mercury if the pressure change persists for at least 1 day. This value is 4.3 times that which would be predicted if Mercury had no core, and it is larger than the maximum pressure predicted at Mercury's orbit (about 25 P sub 0) on the basis of hourly averaged solar wind statistics at 1 AU.

Hood, L. L.↗
NASA NTRS1991

The ring arcs of Neptune

After the corotation resonance with an exterior satellite proved inapplicable to the Neptune ring arc confinement, a search for other mechanisms settled on the possible influence of Neptune's magnetic field. The areas of greater optical depth around the ring are much dustier than the low optical depth regions. These particles reside in a plasma; therefore, they must carry some charge. The components of Neptune's magnetic field on the equator at the radius of the ring arcs as a function of Neptunian longitude are shown. The components are those of an offset tilted dipole model. Although the dipole model is probably not a good approximation so close to the planet, the magnitude of the field that is given is probably close to the actual value. The possible importance of the magnetic field on the smallest particles in the ring is indicated by the ratio of the magnetic field on the smallest particles in the ring is indicated by the ratio of the magnetic force to the central gravitation attraction with the field strength of B = 0.01 gauss at the ring distance. A preferred position in the orbit for magnetically perturbed particles seems to require a commensurability between the rotation of the planet and the motion of the particle in the orbit. The period of rotation is assumed to be that of the radio bursts at 16.11 hours. However, without a model for the radio emission, one cannot be absolutely sure. Jupiter's decametric radiation depends on Io's orbital position as well as the rotation, so a synodic periodicity might be appropriate. But the latter radiation is highly directed, whereas Neptune's was seen all along the spacecraft trajectory on the 16.11 hour schedule, i.e., with no shifts in phase relative to a fixed longitude on the planet. The ring orbital period is 10.536 hours which is not commensurate with the rotation period. If the 16.11 hours is interpreted as a synodic period between the rotation and a satellite motion, the closest rotation periods to 16 hours are 15.9 hours if the satellite is 1989N4 and 18.2 hours if the satellite is Triton. The former is near a 3:2 resonance with the ring particle motion. The problem deserves some more thought before a possible herding of small particles by the magnetic field is abandoned.

Peale, S. J.↗