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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

An–imidophosphorane (An = U–Pu) bond covalency and proton-coupled electron transfer thermodynamics driven by orbital energy matching

A series of mid-actinide (An = U–Pu) tetrahomoleptic complexes supported by highly electron-donating imidophosphorane ligands, NPC ([NP t Bu(pyrr) 2 ] − , where t Bu = C(CH 3 ) 3 ; pyrr = pyrrolidinyl = N(C 4 H 8 )), are systematically investigated computationally and experimentally to elucidate the nature of actinide–ligand (An–L) covalency across the An 3+/4+/5+ oxidation states. Trends in An–L bonding and redox properties for these complexes, together with their protonated counterparts, are examined using orbital-, electron density-, and energy-decomposition-based methods. This integrated approach reveals progressively improved energy matching between α-spin An 5f and N im 2p orbitals with increasing atomic number and oxidation state, becoming particularly pronounced in the ligand-dominant π-bonding orbitals of An 4+ and An 5+ . In contrast to the An 3+ species, the enhanced An 5f π contributions in the higher-valent counterparts drive the increase in An–N im covalency for later An, thereby inverting the covalency trend to U < Np < Pu. Redistribution of electron density towards the An and N im atomic basins due to the growing energy-matching assisted covalency correlates with higher pKa values and increased N im –H bond dissociation free energies in protonated An 4+ complexes. Electron density at Nim in An 4+ shows a linear correlation with the p K a values calculated via the Bordwell equation. Calculations predict a cathodic shift of 0.84–1.00 V in the redox couples upon protonation, a trend validated when experimentally accessible. These findings demonstrate an increasing role of covalency driven by orbital energy matching from U to Pu in tuning the thermodynamic driving force for proton-coupled electron transfer in the An 5+ species.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Atomic Orbital Energy Matching vs Overlap in Actinide-Ligand Dative Bonding

Prebonding conditions and dative bond formation in actinide(IV)hexachloride complexes with U, Np, and Pu are studied by density functional theory (DFT) calculations, focusing on the interplay of atomic orbital (AO) overlap and AO energy matching in the formation of molecular orbitals (MOs) and the subsequent identification of dative bonds. The extent of donation is tracked via population analysis, MO localization, and bond-order criteria. DFT Fock matrices are used to setup models in which varying numbers of valence AOs interact to form dative bonds. The results confirm, among other effects, a contribution to metal−ligand covalency from the actinide (An) 6p shell. Better matching of An(5f) and Cl(3p) energies occurs as the An(5f) level stabilizes with increasing An effective nuclear charge. A near-degeneracy occurs in the case of the α-spin orbitals of the Pu system, but it is inconsequential. Altogether, better AO energy matching for An(5f) and Cl(3p) along the series U, Np, Pu is counter-balanced by decreasing AO overlap and decreasing availability of 5f acceptor orbitals, leading to similar bond orders and extents of donation in the three systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands

The chemical bonding of actinide ions with arene and borohydride ligands is explored via quantum chemical methods to understand how the transuranium elements interact with softdonor ligands. Specifically, the [An(C 6 Me 6 )(BH 4 ) 3 ] complexes (An = U, Np, and Pu) and their reduced congeners are studied. Density functional theory (DFT) shows that the metal–ligand interactions in the neutral complexes are governed by electrostatic interactions. Both DFT and complete active space (CASSCF) results show that as one moves from U to Pu, the 5f-orbitals are stabilized leading to a poorer energy match with the ligand orbitals. This contributes to progressively weaker metal-arene and metal-borohydride interactions across the series due to a decrease in energy-driven covalency. A reduction in orbital contributions to bonding is obtained for the transuranium-arene interactions as well. Upon reduction, the arene is reduced, forming a δ-bond. This causes the An–arene distances to contract by 0.1–0.2 Å compared to the neutral complexes. The ground state is assigned as the intermediate-spin state where the arene radical is antiferromagnetically coupled to the metal-centered f-electrons in Np and Pu. On the other hand, the ferromagnetically and antiferromagnetically coupled states are close in energy in the uranium complex, but do not mix when spin– orbit coupling is included using a state-interaction approach (SO-CASPT2). The population of the CASSCF δ*-antibonding natural orbital increases from U to Pu consistent with the increased An–arene distances, weaker interactions, and decreasing covalency across the series. Although the An–B distance increases by ca. 0.06 Å upon reduction, both the neutral and reduced species involve an An(III)–borohydride bond and as such are qualitatively similar. The Np complexes can be assigned to have slightly weaker bonding than the uranium analogs but are overall “uranium-like”. The Pu complexes are predicted to have less covalent contributions to bonding in both the Pu–arene and Pu–borohydride interactions; however, the Pu–arene interaction is predicted to be particularly weak.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Contextual modeling and Bayesian Optimization for Improved Injection at the Fermilab Booster

The Fermilab accelerator complex delivers high-intensity proton beams to serve the lab’s neutrino, muon, and fixed-target programs. A normal-conducting Linac accelerates H− beam to 400 MeV and injects into the Booster rapid cycling synchrotron via charge exchange, which accelerates protons to 8 GeV. Injection from the Linac into the Booster is a critical area for high-power performance of the Fermilab proton complex. The Booster is a high-intensity proton ring with extreme space-charge forces which necessitates precise control over the beam losses through the acceleration cycle. The main challenge for the reliability of Booster performance is compensating for drifting conditions in the beam from the Linac, which can drift daily in energy by up to O(1) MeV w.r.t. design. Drifts in Linac orbit and energy must be corrected to match the Booster, while simultaneously accommodating interdependent drifts in transverse and longitudinal beam quality. Operationally, compensation for these changes is addressed by manual tuning of the Linac output energy and/or Booster acceptance, which can be inefficient and time-consuming. This works describes contextual Bayesian Optimization for injection tuning that takes into account the state of Linac beam via information from instrumentation in the injection line (Beam position monitors (BPMs), beam loss monitors (BLMs), wire scanners for transverse profiles (WSs)), as well as RF cavity setting parameters from the Linac.

Sharankova, R. [Fermilab] (ORCID:000000027014593X)↗
NASA NTRS1983

Energetic ion losses near Io's orbit

The interactions between Io and the Jovian particle population have been of considerable interest ever since the discovery that Io modulates Jupiter's decametric radiation. Voyager 1 observations established that a plasma torus around Io dominates the mass and energy budgets of the Jovian magnetosphere. This torus must then play a central role in the particle loss process around Io. The present investigation provides a picture for particle transport and energetic ion losses near Io's orbit which considers both low energy plasma data and energetic ion data. The approximate match between the energy needed to power the Jovian UV aurora and the 'missing' energy of the low energy charged particle (LECP) measured ions is consistent with the concept that significant precipitation of energetic ions into the Jovian atmosphere can maintain the Jovian aurora.

Cheng, A. F.↗
DOE OSTI2025

Poor confinement in stellarators at high energy II

This work discusses particle resonances in stellarators. There are two important effects. First, resonances provide locations for Alfvén modes, which can cause significant particle loss. Second, if a resonance matches the period of the modulation of the equilibrium field magnitude it produces islands in particle orbits increasing in size with particle energy, also possibly causing loss. A previous publication suffered from a restriction to the consideration of deeply passing particle orbits, clearly showing the resonance islands. Large particle magnetic moment increases the effect of particle cross field drift, essential for this phenomenon, so passing particles with larger values of magnetic moment give larger islands. It is possible to avoid designs exhibiting such resonances.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1972

Ephemeris of a highly eccentric orbit - Explorer 28.

An ephemeris has been obtained for Explorer 28 (IMP 3) which agrees well with 2 years of radio observations and with SAO observations a year later. This ephemeris is generated over the 3 year lifetime by a numerical integration method utilizing a set of initial conditions at launch and without requiring further differential correction. Because highly eccentric orbits are difficult to compute with acceptable accuracy and because a long continuous arc has been obtained which compares with actual data to a known precision, this ephemeris may be used as a standard for computing highly eccentric orbits in the earth-moon system. Orbit improvement was used to obtain the initial conditions which generated the ephemeris. This improvement was based on correcting the energy by adjusting the semimajor axis to match computed times of perigee passage with the observed. This procedure may generate errors in semimajor axis to compensate for model errors in the energy; however, this compensation error is also implicit in orbit determination itself.

Lowrey, B. E.↗
NASA NTRS2014

Lunar Cube Transfer Trajectory Options

Contingent upon the modification of an initial condition of the injected or deployed orbit. Additionally, these designs can be restricted by the selection of the Cubesat subsystem design such as propulsion or communication. Nonetheless, many trajectory options can be designed with have a wide range of transfer durations, fuel requirements, and final destinations. Our investigation of potential trajectories highlights several design options including deployment into low Earth orbit (LEO), geostationary transfer orbits (GTO), and higher energy direct lunar transfer orbits. In addition to direct transfer options from these initial orbits, we also investigate the use of longer duration Earth-Moon dynamical systems. For missions with an intended lunar orbit, much of the design process is spent optimizing a ballistic capture while other science locations such as Sun-Earth libration or heliocentric orbits may simply require a reduced Delta-V imparted at a convenient location along the trajectory. In this article we examine several design options that meet the above limited deployment and subsystem drivers. We study ways that both impulsive and low-thrust Solar Electric Propulsion (SEP) engines can be used to place the Cubesat first into a highly eccentric Earth orbit, enter the Moon's Sphere of Influence, and finally achieve a highly eccentric lunar orbit. We show that such low-thrust transfers are feasible with a realistic micro-thruster model, assuming that the Cubesat can generate sufficient power for the SEP. Two examples are shown here: (1) A Cubestat injected by Exploration Mission 1 (EM-1) then employing low thrust; and (2) a CubSat deployed in a GTO, then employing impulsive maneuvers. For the EM-1 injected initial design, we increase the EM-1 targeted lunar flyby distance to reduce the energy of the lunar flyby to match that of a typical lMoon system heteroclinic manifold. Figure 1 presents an option that encompasses the similar dynamics as that of the ARTEMIS mission design. Low-thrust maneuvers are used along the manifold trajectory to raise perigee to that of a lunar orbit, adjust the timing with respect to the Moon, rotate the line of apsides, and target a ballistic lunar encounter. In this design a second flyby decreases the orbital energy with respect to the Moon, so that C3 -0.1 km2s2. Another design, shown in Figure 2 emanates from a GTO then uses impulsive maneuvers to phase onto a local Earth-Moon manifold, which then transfers the CubeSat to a lunar encounter.

Dynamical System↗
NASA NTRS1972

Launch window analysis in a new perspective with examples of departures from Earth to Mars

Earth-departure windows are investigated for two round trip stopover missions to Mars. These are the 1981 inbound Venus swingby mission and the 1986 direct minimum-energy mission. The secular effects of planetary oblateness are used to predict the motion of the parking orbit. A procedure is developed for matching the motion of the parking orbit and the escape asymptote. Earth-departure velocity penalties, caused by orbital plane misalinement, are reduced by synchronizing the motion of the parking orbit and the escape trajectory.

Thibodeau, J. R., III↗
DOE OSTI2025

Trends in actinide electronic structure revealed from asymmetric, isostructural transuranic metallocenes

The study of actinide electronic structure and bonding within rigorously controlled environments is fundamental to advancing nuclear applications. Here, we report a new set of isostructural actinide organometallics; An(COT big ) 2 , (An = Th, U, Np, and Pu), where COT big is the bulky 1,4-bis(triphenylsilyl)-substituted cyclooctatetraenyl dianion (1,4-(Ph 3 Si) 2 C 8 H 6 ) 2 -. The actinide(IV) metallocene sandwiches have a clam-shell structure, offering a new molecular symmetry to explore f-orbital contributions in bonding. Combined experimental and computational studies reveal that An(COT big ) 2 complexes strongly differ from the previously published coplanar An(COT) 2 sandwiches due to the bent geometry and electron-withdrawing nature of the substituents. While COT big displays comparatively weaker electron donation, the low-energy f-f transitions in An(COT big ) 2 have increased molar absorptivity consistent with the removal of the parity selection rule and better energetic matching between ligand and actinide 5f orbitals as the series is traversed. For Pu(COT big ) 2 , covalent mixing of donor 5f metal orbitals and the ligand-π orbitals is especially strong.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

An investigation of wave-particle interactions and particle dynamics using electron beams injected from sounding rockets

Electrons with energy up to 40 kV have been injected into semi-trapped orbits from sounding rockets at Wallops Island, Virginia, and at Fort Churchill, Manitoba, Canada. By directing the rocket trajectory to have a horizontal component which in direction and speed matched the bounce displacement of the injected electrons, it was possible to detect conjugate echoes at Wallops and possibly at Churchill, and to study the distribution of the echoes in space, time and energy. By combining observations of many echoes, a composite picture can be obtained of the beam patterns. Atmospheric scattering at the conjugate point of Wallops Island has been extensively studied, and the process produces a scale width of 5-10 m, but with an echo intensity which is only 10% of theoretical estimates.

Winckler, J. R.↗
NASA NTRS1961

Estimates of Minimum Energy Requirements for Range-Controlled Return of a Nonlifting Satellite from a Circular Orbit

Existing expressions are used to obtain the minimum propellant fraction required for return from a circular orbit as a function of vacuum trajectory range. trajectory are matched to those of the atmospheric trajectory to obtain a complete return from orbit to earth. The results are restricted by the assumptions of (1) impulsive velocity change, (2) nearly circular transfer trajectory, ( 3) spherical earth, atmosphere, and gravitational field, (4) exponential atmospheric density variation with attitude, and (5) a nonrotating atmosphere. The solutions for the parameters of the vacuum Calculations are made t o determine the effects of longitudinal and lateral range on required propeUant fraction and reentry loading for a nonrotating earth and for several orbital altitudes. the single- and two-impulse method of return is made and the results indicate a "trade off" between propellant fraction required and landing- position accuracy. A comparison of An example of a return mission from a polar orbit is discussed where the initial deorbit point is the intersection of the North Pole horizon with the satellite orbit. Some effects of a rotating earth are also considered. It is found that, for each target-orbital-plane longitudinal difference, there exists a target latitude for which the required propellant fraction is a minimum.

Jackson, Charlie M., Jr.↗
NASA NTRS1980

High-efficiency concentration/multi-solar-cell system for orbital power generation

An analysis was performed to determine the economic feasibility of a concentrating spectrophotovoltaic orbital electrical power generation system. In this system dichroic beam-splitting mirrors are used to divide the solar spectrum into several wavebands. Absorption of these wavebands by solar cells with matched energy bandgaps increases the cell efficiency while decreasing the amount of heat which must be rejected. The optical concentration is performed in two stages. The first concentration stage employs a Cassegrain-type telescope, resulting in a short system length. The output from this stage is directed to compound parabolic concentrators which comprise the second stage of concentration. Ideal efficiencies for one-, two-, three-, and four-cell systems were calculated under 1000 sun, AMO conditions, and optimum energy bands were determined. Realistic efficiencies were calculated for various combinations of Si, GaAs, Ge and GaP. Efficiencies of 32 to 33 percent were obtained with the multicell systems. The optimum system consists of an f/3.5 optical system, a beam splitter to divide the spectrum at 0.9 microns, and two solar cell arrays, GaAs and Si.

Onffroy, J. R.↗
NASA NTRS2013

A Comparison between High-Energy Radiation Background Models and SPENVIS Trapped-Particle Radiation Models

We have been assessing the effects of background radiation in low-Earth orbit for the next generation of X-ray and Cosmic-ray experiments, in particular for International Space Station orbit. Outside the areas of high fluxes of trapped radiation, we have been using parameterizations developed by the Fermi team to quantify the high-energy induced background. For the low-energy background, we have been using the AE8 and AP8 SPENVIS models to determine the orbit fractions where the fluxes of trapped particles are too high to allow for useful operation of the experiment. One area we are investigating is how the fluxes of SPENVIS predictions at higher energies match the fluxes at the low-energy end of our parameterizations. I will summarize our methodology for background determination from the various sources of cosmogenic and terrestrial radiation and how these compare to SPENVIS predictions in overlapping energy ranges.

high-energy radiation↗
DOE OSTI2026

Design update on the transition beamline for the CEBAF Energy Upgrade

For Jefferson Lab’s 22GeV upgrade, two new permanent-magnet Fixed-Field Alternating Gradient (FFA) arcs will be integrated to serve the accelerator’s six highest-energy recirculation passes. Connecting these FFA arcs to the existing linear accelerator (linac) requires a carefully engineered transition section. The current design has two parts where the first part adiabatically matches the beam dispersion and orbit trajectories, while the second part aligns the Twiss parameters (alpha and beta functions) with those at the linac entrance. Given the tight spatial constraints and multiple matching requirements, a genetic algorithm is being explored to optimize the beam optics matching. This paper presents the current progress in developing and optimizing this transition.

Accelerator Physics↗
NASA NTRSDate not supplied

Inter-Calibrating CERES Instrument Fluxes Utilizing the CERES Instrument Geostationary Scan Mode Observations

The NASA Clouds and the Earth’s Radiant Energy System (CERES) project provides the scientific community observed top-of-atmosphere (TOA) fluxes to monitor the Earth’s energy imbalance and validate climate models. The CERES instruments onboard the Terra, Aqua, SNPP and NOAA-20 satellites need to be inter-calibrated to provide a continuous and consistent TOA flux record contained in the CERES Energy Balanced and Filled (EBAF) product. The SNPP and NOAA-20 satellites are positioned a half an orbit apart within the same sun-synchronous orbit (1:30 PM equatorial crossing time) thus preventing any direct time-matched observations. The CERES project designed the geostationary scan mode (GEOscan) to inter-calibrate the Geostationary Earth Radiation Budget (GERB) broadband measurement onboard the Meteosat 8-11 satellites. By rotating the orientation of the CERES instrument scan to match the angular configuration of the geostationary scan mode, the comparison of both angle and time matched observations suitable for inter-calibration is possible. To determine if the GEOscan mode is useful for inter-calibrating two CERES instruments placed in the same 16-day repeating orbit, the CERES project placed the Terra and Aqua CERES instruments in GEOscan mode once every 6 days over a rotation of five geostationary domains beginning in February 2023. The GEO imager narrowband to broadband derived radiances are used as transfer radiometers to compare the Terra and Aqua CERES observed radiances. Since both the Terra and Aqua CERES instruments are in GEOscan mode over the same GEO domain and day, the GEO imager calibration is expected to be consistent between the Terra and Aqua overpass times. Any GEO imager narrowband to broadband regional biases should be similar for the Terra and Aqua overpasses. The GEOscan mode Terra and Aqua CERES inter-calibration coefficients for both shortwave and longwave broadband radiances will be compared against the CERES instrument team’s coefficients to determine the viability of this approach. Improvements in the GEO imager narrowband to broadband approaches will also be investigated and verified within this framework.

Kyle Itterly↗
NASA NTRS1968

Elliptic Capture Orbits for Missions to the Near Planets

Elliptic capture orbits around Mars and Venus have often been considered as means for reducing arrival and departure energy requirements for two-way missions. It had also generally been feared that the energy savings obtained by capturing a spacecraft into a highly elliptical orbit (rather than a near circular orbit of the same periapsis) would largely be offset by the penalties incurred in aligning the semi-major axis of the ellipse in such a way as to obtain the proper orientation of the departure hyperbola. This paper, presents the results of an analysis which takes into consideration the penalties arising from the requirement to match the orientation of the elliptical orbit with the asymptote of the departure hyperbola. The scientific aspects of elliptical orbits around the target planet are discussed, and it is shown that such orbits exhibit characteristics which may be considered advantageous or disadvantageous depending on the purpose of the mission. Alignment of ' the semi-major axis of the capture, ellipse relative to the, asymptote of the escape hyperbola was found not to be a critical requirement since the kinetic energy remains high over a substantial portion of the elliptical capture orbit. This 'means that the escape stage can operate efficiently even when ignited at some angle from the true periapsis point. Considerable freedom in choosing this angle is available at little propulsive cost. The resulting latitude in the choice of angles between arrival and escape asymptotes makes it possible to consider a wide variety of interplanetary transfers and planetary staytimes without the need for separate propulsive maneuvers to realign the capture ellipse before departure., Special consideration has also been g1ven to plane change maneuvers around the planet. These may be required for reasons of orbit dynamics or scientific experimentation and are not uniquely tied to elliptical captures. The sensitivity of the mass of the excursion module to the eccentricity of the capture orbit is discussed and mass-penalty diagrams are presented. It is shown that these penalties do not materially offset the large gains obtained through the use of the elliptical capture mode.

Casal, Federico G.↗
NASA NTRS1993

Guidance law development for aeroassisted transfer vehicles using matched asymptotic expansions

This report addresses and clarifies a number of issues related to the Matched Asymptotic Expansion (MAE) analysis of skip trajectories, or any class of problems that give rise to inner layers that are not associated directly with satisfying boundary conditions. The procedure for matching inner and outer solutions, and using the composite solution to satisfy boundary conditions is developed and rigorously followed to obtain a set of algebraic equations for the problem of inclination change with minimum energy loss. A detailed evaluation of the zeroth order guidance algorithm for aeroassisted orbit transfer is performed. It is shown that by exploiting the structure of the MAE solution procedure, the original problem, which requires the solution of a set of 20 implicit algebraic equations, can be reduced to a problem of 6 implicit equations in 6 unknowns. A solution that is near optimal, requires a minimum of computation, and thus can be implemented in real time and on-board the vehicle, has been obtained. Guidance law implementation entails treating the current state as a new initial state and repetitively solving the zeroth order MAE problem to obtain the feedback controls. Finally, a general procedure is developed for constructing a MAE solution up to first order, of the Hamilton-Jacobi-Bellman equation based on the method of characteristics. The development is valid for a class of perturbation problems whose solution exhibits two-time-scale behavior. A regular expansion for problems of this type is shown to be inappropriate since it is not valid over a narrow range of the independent variable. That is, it is not uniformly valid. Of particular interest here is the manner in which matching and boundary conditions are enforced when the expansion is carried out to first order. Two cases are distinguished-one where the left boundary condition coincides with, or lies to the right of, the singular region, and another one where the left boundary condition lies to the left of the singular region. A simple example is used to illustrate the procedure where the obtained solution is uniformly valid to O(Epsilon(exp 2)). The potential application of this procedure to aeroassisted plane change is also described and partially evaluated.

Calise, Anthony J.↗