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DOE OSTI2026

TRANSP-TGLF core predictive modeling of the JET DT baseline scenario

In recent years, an intense modeling activity has been focused on preparing and analyzing the second JET Deuterium–Tritium (D–T) experimental campaign DTE2. Among the numerous scientific outcomes of this campaign was the unique opportunity to test and validate the state of the art of modeling tools with fusion-relevant DT plasmas using the full metallic ITER-like wall in different scenarios. This work reports on the core predictive modeling of plasma density, electron and ion temperatures (n e , T e , T i ) performed using TRANSP (Pankin et al 2025 Comput. Phys. Commun. 312 109611) coupled with Trapped Gyro-Landau Fluid (TGLF)-SAT2 (Kinsey et al 2008 Phys. Plasmas 15 055908), (Staebler et al 2021 Nucl. Fusion 61 116007) for the JET D–T baseline scenario (I p = 3.5 MA, q 95 = 3, β N < 2, with pellet pacing) (Garzotti et al 2025 Plasma Phys. Control. Fusion 67 075011). The sensitivity to different input parameters, as the $\vec{E}$ x $\vec{B}$ shear parameterization and the values of the kinetic quantities at the boundary of the prediction domain (ρ = 0.85) has been assessed, identifying the confidence interval of the prediction results. In particular, the dependence of the electron density profile on the particle source parameters has been studied, identifying the ionization source as the main cause for the density gradient under-prediction obtained by TRANSP-TGLF, reported in (Hyun-Tae et al 2023 Nucl. Fusion 63 112004).

JET↗

DOE OSTI2024

Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning

Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear contribution to stopping power, i.e., elastic scattering between atoms, is well understood in the literature, the route for gathering data on the electronic contribution has for decades remained costly and reliant on many simplifying assumptions, including that materials are isotropic. We establish a method that combines time-dependent density functional theory (TDDFT) and machine learning to reduce the time to assess new materials to hours on a supercomputer and provide valuable data on how atomic details influence electronic stopping. Our approach uses TDDFT to compute the electronic stopping from first principles in several directions and then machine learning to interpolate to other directions at a cost of 10 million times fewer core-hours. We demonstrate the combined approach in a study of proton irradiation in aluminum and employ it to predict how the depth of maximum energy deposition, the “Bragg Peak,” varies depending on the incident angle—a quantity otherwise inaccessible to modelers and far outside the scales of quantum mechanical simulations. The lack of any experimental information requirement makes our method applicable to most materials, and its speed makes it a prime candidate for enabling quantum-to-continuum models of radiation damage. The prospect of reusing valuable TDDFT data for training the model makes our approach appealing for applications in the age of materials data science.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Comparison of model high-lititude electron densities with Millstone Hill observations

The predictions of a high-latitude ionospheric model are compared with the diurnal variations of plasma convection velocities and electron densities observed at Millstone Hill on a geomagnetically moderately active day near equinox. The observed convection pattern was consistent with a two-cell, asymmetric pattern with enhanced plasma flow in the dusk sector, with flow speeds reaching 1.5 km/s. In the dusk strong convection cell, the falloff of the magnetospheric potential with latitude was proportional to the inverse of the sine of colatitude to the fourth power. On the dayside, a region of high density occurred at 500 km in the 1000-1900 LT sector. The nocturnal midlatitude trough was deepest and widest and reached its most equatorward position in the morning sector. The model, which is based on average auroral precipitation fluxes, can describe the gross features of the enhanced densities in the auroral zone.

Sojka, J. J.↗

NASA NTRS1974

Jupiter's ionosphere - Prospects for Pioneer 10

Model Jovian ionospheres are constructed for comparison with Pioneer 10 results. Electron density maxima are predicted at a level approximately 220 kilometers above an assumed reference height where the hydrogen density is 10 to the 16-th power molecules per cubic centimeter. It may be possible to use observations of the electron density to locate the turbopause. Attention is drawn to a possible strong source of ionized sodium from Io which might lead to large electron densities at low altitudes.

Atreya, S. K.↗

NASA NTRS1994

The dynamic cusp at low altitudes: A case study utilizing Viking, DMSP-F7 and Sondrestrom incoherent scatter radar observations

Coincident multi-instrument magnetospheric and ionospheric observations have made it possible to determine the position of the ionospheric footprint of the magnetospheric cusp and to monitor its evolution over time. The data used include charged particle and magnetic field measurements from the Earth-orbiting Viking and DMSP-F7 satellites, electric field measurements from Viking, interplanetary magnetic field and plasma data from IMP-8, and Sondrestrom incoherent scatter radar observations of the ionospheric plasma density, temperature, and convection. Viking detected cusp precipitation poleward of 75.5 deg invariant latitude. The ionospheric response to the observed electron precipitation was simulated using an auroral model. It predicts enhanced plasma density and elevated electron temperature in the upper E- and F- regions. Sondrestrom radar observations are in agreement with the predictions. The radar detected a cusp signature on each of five consecutive antenna elevation scans covering 1.2h local time. The cusp appeared to be about 2 deg invariant latitude wide, and its ionospheric footprint shifted equatorward by nearly 2 deg during this time, possibly influenced by an overall decrease in the interplanetary magnetic field (IMF) B(sub z) component. The radar plasma drift data and the Viking magnetic and electric field data suggest that the cusp was associated with a continuous, rather than a patchy, merging between the IMF and the geomagnetic field.

Watermann, J.↗

NASA NTRS2002

Robe Development for Electrical Conductivity Analysis in an Electron Gun Produced Helium Plasma

The use of magnetohydrodynamic (MHD) power conversion systems, potentially coupled with a fission power source, is currently being investigated as a driver for an advanced propulsion system, such as a plasma thruster. The efficiency of a MHD generator is strongly dependent on the electrical conductivity of the fluid that passes through the generator; power density increases as fluid conductivity increases. Although traditional MHD flows depend on thermal ionization to enhance the electrical conductivity, ionization due to nuclear interactions may achieve a comparable or improved conductivity enhancement while avoiding many of the limitations inherent to thermal ionization. Calculations suggest that nuclear-enhanced electrical conductivity increases as the neutron flux increases; conductivity of pure He-3 greater than 10 mho/m may be achievable if exposed to a flux greater than 10(exp 12) neutrons/cm2/s.) However, this remains to be demonstrated experimentally. An experimental facility has been constructed at the Propulsion Research Center at the NASA Marshall Space Flight Center, using helium as the test fluid. High energy electrons will be used to simulate the effects of neutron-induced ionization of helium gas to produce a plasma. These experiments will be focused on diagnosis of the plasma in a virtually static system; results will be applied to future tests with a MHD system. Initial experiments will utilize a 50 keV electron gun that can operate at up to a current of 200 micro A. Spreading the electron beam over a four inch diameter window results in an electron flux of 1.5x 10(exp 13) e/sq cm/s. The equivalent neutron flux that would produce the same ionization fraction in helium is 1x10(exp 12) n/sq cm/s. Experiments will simulate the neutron generated plasma modeled by Bitteker, which takes into account the products of thermal neutron absorption in He-3, and includes various ion species in estimating the conductivity of the resulting plasma. Several different probes will be designed and implemented to verify the plasma kinetics model. System parameters and estimated operating ranges are summarized. The predicted ionization fraction, electron density, and conductivity levels are provided in for an equivalent neutron flux of 1x10(exp 12) n/cm2/s. Understanding the complex plasma kinetics throughout a MHD channel is necessary to design an optimal power conversion system for space propulsion applications. The proposed experiments seek to fully characterize the helium plasma and to determine the reliability of each measurement technique, such that they may be applied to more advanced MHD studies. The expected value of each plasma parameter determined from theoretical models will be verified experimentally by several independent techniques to determine the most reliable method of obtaining each parameter. The results of these experiments will be presented in the final paper.

Bragg-Sitton, Shannon M.↗

NASA NTRS1976

Plasma irregularities in the comet's tail

Scintillation theory is invoked to explain fluctuations in radio intensity observed during occultation of the extragalactic radio source PKS 2025-15 by the plasma tail of comet 1973 XII on Jan. 5, 1975. Plasma irregularities and turbulence in the tail of the comet (Kohoutek 1973f) are fitted to a Gaussian spectrum and to a Kolmogorov power-law spectrum in analyzing the scintillation data. The rms fluctuation of electron density in the cometary tail is reported at 80 electrons per cu mm, the inner scale of the fluctuation at 800 km, and the largest scale of fluctuation at possibly 400,000 km. A hump in the comet power-law spectrum is noted. Use of the power spectrum of electron density fluctuations to predict the power spectrum of magnetic field fluctuations for irregularities associated with hydromagnetic turbulence is recommended.

Lee, L. C.↗

NASA NTRS1986

Two-dimensional quasi-neutral description of particles and fields above discrete auroral arcs

Models are presented for particle distributions, electric fields and currents in an adiabatic treatment of auroral electrostatic potential distributions in order to describe the quiet-time evening auroral arcs featuring both upward and return currents. The models are consistent with current continuity and charge balance requirements for particle populations controlled by adiabatic invariants and quasi-neutrality in the magnetosphere. The effective energy of the cool electron population is demonstrated to have a significant effect on the latitudinal breadth of the auroral electrostatic potential structure and the extent of the penetration of the accelerating potential into the ionosphere. Another finding is that the energy of any parallel potential drop in the lowest few thousand kilometers of the field line is of the same order of magnitude as the thermal energy of the cool electrons. Additional predictions include density cavities along field lines that support large potential drops, and density enhancements along field lines at the edge of an inverted V with a small potential drop.

Newman, A. L.↗

NASA NTRS2021

A theoretical assessment of the feasibility of potential Lunar Reconnaissance Orbiter radio occultation observations of the lunar ionosphere

The existence of a “dense” lunar ionosphere has been controversial for decades. Positive ions produced from the lunar surface and exosphere are inferred to have densities that are.106– 107m−3near the surface and smaller at higher altitudes, yet electron densities derived from radio occultation measurements occasionally exceed these values by orders of magnitude. For example, about 4% of the single-spacecraft radio occultation measurements from Kaguya/SELENE were consistent with peak electron densities of∼3×108m−3. Space plasmas should be neutral on macroscopic scales, so this represents a substantial discrepancy. Additional observations of electron densities in the lunar ionosphere are critical to resolving this long standing paradox. Here we theoretically assess whether radio occultation observations using two-way coherent S-band radio signals from the Lunar Reconnaissance Orbiter (LRO) spacecraft could provide useful measurements of electron densities in the lunar ionosphere. We predict the uncertainty in a single LRO radio occultation measurement of electron density to be∼3×108m−3, comparable to occasional observations by Kaguya/SELENE of a dense lunar ionosphere. Thus an individual profile from LRO is unlikely to reliably detect the lunar ionosphere; however, averages of multiple (∼10) LRO profiles acquired under similar geophysical and viewing conditions should be able to make reliable detections. An observing rate of six ingress occultations per day (∼2000 per year) could be achieved with mini-mal impact on current LRO operations. This rate compares favorably with the 378observations reported from the single-spacecraft experiment on Kaguya/SELENE between November 2007 and June 2009. The large number of observations possible for LRO would be sufficient to permit wide-ranging investigations of spatial and temporal variations in the poorly understood lunar ionosphere. These findings strengthen efforts to conduct such observations with LRO.

Paul Withers↗

DOE OSTI2025

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗

NASA NTRS1992

A first-principles model for orificed hollow cathode operation

A theoretical model describing orificed hollow cathode discharge is presented. The approach adopted is based on a purely analytical formulation founded on first principles. The present model predicts the emission surface temperature and plasma properties such as electron temperature, number densities and plasma potential. In general, good agreements between theory and experiment are obtained. Comparison of the results with the available related experimental data shows a maximum difference of 10 percent in emission surface temperature, 20 percent in electron temperature and 35 percent in plasma potential. In case of the variation of the electron number density with the discharge current a maximum discrepancy of 36 percent is obtained. However, in the case of the variation with the cathode internal pressure, the predicted electron number density is higher than the experimental data by a maximum factor of 2.

Salhi, A.↗

DOE OSTI2025

Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling

This project focussed on two aspects of computational modeling with a view toward application for photovoltaic design: (i) increased reliability of exchange-correlation functionals in time-dependent density functional theory (TDDFT) (a method of choice of the calculation of electronic spectra and dynamics), especially for time-resolved non-perturbative dynamics, and (ii) the development of a practical but rigorously-based method for coupling electronic and nuclear motion via the exact-factorization (EF) approach (a relatively new framework for developing approximations).

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2018

One-Dimensional Modeling Methodology for Shock Tubes: Application to the EAST Facility

In this work, a one-dimensional methodology for simulating shock tubes is developed. The model accounts for the viscous interactions of the shock with the shock tube wall by adding an area change source term in the 1-D conservation equations corresponding to the boundary layer growth. This source term corresponds to the mass and energy going into the boundary layer. The boundary layer growth is computed using a simple model with a scaling factor. This scale factor is used to tailor a solution to match the deceleration profile of a shock tube test. In doing so, not only will the source term take into account boundary layer losses, it will also cover any effect due to radiative cooling loses from the gas. For this study, the Electric Arc Shock Tube(EAST) facility at NASA Ames Research Center is modeled for Earth reentry conditions. The purpose of this paper is to investigate if anomalies identified for certain conditions in the EAST data are due to shock deceleration. These anomalies include measuring electron number density above equilibrium predictions and observing that radiance profiles can continually increase behind the shock, never reach steady state, for certain shots (typically those less than 10 km/s). An eleven species air mixture is chosen to study the chemistry of the flow. Comparisons of the simulations to the experimental results are presented. Good agreement with the shock deceleration profiles was achieved by tuning in the boundary layer scale factor. The temperature as well as electron number density increases behind the shock, as has also been observed in the experiments. Finally, radiance comparisons between results from NEQAIR and experiments also show good agreement for some shots, but significant discrepancies are still observed for others.

Sharma, Maitreyee↗

NASA NTRS2018

One-Dimensional Modeling Methodology for Shock Tubes: Application to the EAST Facility

Sharma, Maitreyee↗

NASA NTRS1979

Numerical modeling of quasi-static coronal loops. I - Uniform energy input

A quasi-static numerical model for coronal loops is considered for the case of a uniform energy input per unit volume into the loops. A line dipole model is used to represent the loop magnetic field, and the variations in loop cross section observed in X-ray photographs are parameterized by the ratio between the cross-sectional areas at the loop apex and base. The results of numerical modeling indicate that for an area ratio greater than unity, increases in the area ratio of a loop with a given length and apex area cause a general rise in electron density and a fall in the temperature gradient, leading to large increases in the differential emission factor at high temperatures. The differential function obtained is significantly different from that predicted by analytical models; however, analytical predictions for the temperature-electron density relations are comparable to numerical results. It is also concluded that even a symmetrical loop may have a maximum temperature away from the apex.

Vesecky, J. F.↗

DOE OSTI2024

Ultrathin Boron Growth onto Nanodiamond Surfaces via Electrophilic Boron Precursors

Diamond as a templating substrate is largely unexplored, and the unique properties of diamond, including its large bandgap, thermal conductance, and lack of cytotoxicity, makes it versatile in emergent technologies in medicine and quantum sensing. Surface termination of an inert diamond substrate and its chemical reactivity are key in generating new bonds for nucleation and growth of an overlayer material. Oxidized high-pressure high temperature (HPHT) nanodiamonds (NDs) are largely terminated by alcohols that act as nucleophiles to initiate covalent bond formation when an electrophilic reactant is available. In this work, we demonstrate a templated synthesis of ultrathin boron on ND surfaces using trigonal boron compounds. Boron trichloride (BCl 3 ), boron tribromide (BBr 3 ), and borane (BH 3 ) were found to react with ND substrates at room temperature in inert conditions. BBr 3 and BCl 3 were highly reactive with the diamond surface, and sheet-like structures were produced and verified with electron microscopy. Surface-sensitive spectroscopies were used to probe the molecular and atomic structure of the ND constructs’ surface, and quantification showed the boron shell was less than 1 nm thick after 1–24 h reactions. Observation of the reaction supports a self-terminating mechanism, similar to atomic layer deposition growth, and is likely due to the quenching of alcohols on the diamond surface. X-ray absorption spectroscopy revealed that boron-termination generated midgap electronic states that were originally predicted by density functional theory (DFT) several years ago. DFT also predicted a negative electron surface, which has yet to be confirmed experimentally here. The boron-diamond nanostructures were found to aggregate in dichloromethane and were dispersed in various solvents and characterized with dynamic light scattering for future cell imaging or cancer therapy applications using boron neutron capture therapy (BNCT). The unique templating mechanism based on nucleophilic alcohols and electrophilic trigonal precursors allows for covalent bond formation and will be of interest to researchers using diamond for quantum sensing, additive manufacturing, BNCT, and potentially as an electron emitter.

36 MATERIALS SCIENCE↗

NASA NTRS1960

The Solar Wind

Parker's model of a spherically expanding corona, the "solar wind," is compared with D. E. Blackwell's observations of the 1954 minimum equatorial corona. A significant discrepancy is found between the predicted and the observed electron densities at distances from the sun greater than 20 solar radii. Blackwell's data are found to be consistent with a model in which the corona expands mostly within a disk less than 25 solar radii thick, lying within the sun's equatorial plane. The thickness of the disk as a function of distance from the sun is qualitatively explained in terms of magnetic pressure. The solar wind is found to have a considerable effect on the lunar atmosphere. First, the calculated density of the lunar atmosphere is greatly reduced by collisions with protons in the solar wind. If the flux of particles in this wind has the conventional values ranging between 10(exp 10) to 10(exp 11) per sq cm-sec, the calculations yield a lunar pressure of 10(exp -13) atmosphere of argon, in agreement with the value predicted by Elsmore and Whitfield on the basis of observations on the occultation of radio stars. Second, following a suggestion by Gold, it was found that the collisions of solar-wind protons with the lunar surface produce an atmosphere of cold neutral hydrogen with a density of 10(exp 5) per cu cm at the lunar surface. The density falls off at greater distances in accordance with the inverse-square law. Estimates indicate that the interaction of solar particles with the neutral hydrogen will produce an extended lunar ionosphere with a density of the order of 400 protons/cu cm in the vicinity of the moon.

Herring, J. R.↗

NASA NTRS2010

Bonding and Microstructural Stability in Ni55Ti45 Studied by Experimental and Theoretical Methods

Spiral orbit tribometry friction tests performed on Ni-rich Ni55Ti45 titanium ball bearings indicate that this alloy is a promising candidate for future aerospace bearing applications. Microstructural characterization of the bearing specimens was performed using transmission electron microscopy and energy dispersive spectroscopy, with NiTi, Ni4Ti3, Ni3Ti, and Ni2Ti4Ox phases identified within the microstructure of the alloy. Density functional theory was applied to predict the electronic structure of the NixTiy phases, including the band structure and site projected density of states. Ultraviolet photoemission spectroscopy was used to verify the density of states results from the density functional theory calculations, with good agreement observed between experiment and theory.

Stott, Amanda C.↗