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DOE OSTI2025

Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics: A DOE-NIH Joint Workshop Executive Summary

The DOE-NIH Joint Workshop on Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics, held on September 27, 2024, brought together experts from government, academia, and industry to address critical challenges in radionuclide production and clinical translation. Here, the workshop emphasized interdisciplinary collaboration, particularly between the Department of Energy (DOE) and the National Institutes of Health (NIH), to strengthen the domestic isotope supply, streamline regulatory pathways, and further integrate computational tools into radiopharmaceutical therapy (RPT). Key discussions explored the role of AI-driven modeling, machine learning, and digital twin technologies in optimizing dosimetry, dynamically personalizing treatments, and reducing time to clinical adoption. Advances in predictive computational modeling were highlighted as essential for improving radionuclide yield, purity, and synthesis efficiency. Regulatory considerations and equitable access were central themes, with participants advocating for harmonized global standards, adaptive trial designs, and expanded infrastructure for clinical implementation. DOE computational and production infrastructure was emphasized. Future priorities identified include increased investment in radionuclide production infrastructure, expanded workforce development in radiopharmaceutical sciences and computational modeling, and the creation of robust public-private partnerships. The workshop concluded that continued strategic collaboration and sustained resources will be vital for advancing next-generation radiotheranostics, ensuring safe and effective therapies accessible to all patients.

digital twins↗

DOE OSTI2020

Current Needs in Radiochemistry

There are a number of current needs in the development of the Pu and Am separations that underpin larger interest areas including nuclear waste issues, nuclear weapons, nuclear forensics, nuclear fuels and similarly related fields. In the large areas of interest, there are a number of sub-fields that include corrosion chemistry, pyrochemistry, solution-phase chemistry, rapid separations, environmental speciation, and other similar efforts. However, in all of the these fields it is important to realize that the underlying chemistry that underpins these efforts is similar in that Pu and Am are bound to ligands that can be in the solid, aqueous, or gas phase and separations occurs due to the preferential binding of the ligand to Pu or Am based on a number of factors that include pH, concentration, oxidation state, etc. In the past, most of the Pu and Am chemistry has occurred in limited scope within universities where micro-scale and bench-top scale chemistry are the dominate investigative theme. At US national laboratory and their international counterparts, larger scale reactions have been attempted such that industrial scale chemistry has been completed. Some of this technology has been harnessed in radiopharmaceuticals and nuclear fuel reprocessing. However, such bench-top research is expensive to due to the safety and security that is concerned when dealing with Pu, and scale-up of reactions is even more resource intensive. In an effort to offset this expensive, it would be of interest to explore the ability to predict selectivity based on the computational modeling of actinide chemistry. This has historically been limited by the abilities of large supercomputers, but with the emphasis on developing exascale computers within the US and similar efforts by other countries this predictive modeling has potential to produce significant results that would yield improved understanding of actinide chemistry.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2022

Enabling High-Energy-Density Physics Using X-Ray Free Electron Lasers

New High-Energy-Density (HED) Physics research facilities, such as x-ray free electron lasers (XFEL) are becoming available to the research community. These new tools can be used to address stockpile stewardship science questions in the HED regime with greater accuracy and in parameter ranges not previously accessible. Two important challenges that must be overcome before using the XFEL are developing simulation tools needed to design the experiment and developing large quantities of inexpensive targets from which the HED state is created. We developed two-dimensional simulations in a new geometry (planar) to determine basic plasma parameters that could be expected in a notional experiment. We developed a postprocessor that used the results of the simulations to predict the x-ray Thomson scattering (XRTS) signal that yield the plasma density and pressure at a specified location and time. Finally, we developed several possible target geometries that are inexpensive and easy to use. With these tools in hand, the risk in designing an experiment for an XFEL is significantly reduced.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1966

Thermodynamic Equilibrium in the Origin of Organic Matter

Theoretical and experimental support is presented for the hypothesis that organic compounds occurring in carbonaceous chondrites may have formed under equilibrium or near equilibrium conditions. The equilibrium distributions of organic compounds at temperature between 300 and 1000 K and pressures of 10(exp 16) to 50 atmospheres for the C-H-O system have been computed. At high temperatures and low pressures aromatic compounds may form even in the presence of excess hydrogen. Equilibrium concentrations of numerous compounds possible at 1000 K when N, S, and C1 are added to the system have also been determined. A limited equilibrium method is employed in which those few compounds which form with most difficulty are excluded from the computations. This approach is shown to be useful in the interpretation of certain experimental data. In preliminary experiments it has been found that gases, converted to the plasma state by high energy radio frequency discharge, yield product mixtures which are in qualitative agreement with those predicted.

CHEMICAL EQUILIBRIUM↗

NASA NTRS1972

Dimensional stability and micromechanical properties of materials for use in an Orbiting Astronomical Observatory.

This paper considers the problem of irreversible dimensional changes of the order of one thousandth of an inch per inch in several candidate materials for orbiting observatories. Although there are a number of potential sources for such dimensional changes, those given major consideration here are applied stresses and residual stresses. Results of room-temperature microyield strength (MYS) and microcreep tests to detect permanent strains associated with both short- and long-duration loading are reported for several engineering materials, including four aluminum alloys (2024, 5456, 6061, and 2014), I400 beryllium, TZM molybdenum, AZ31 magnesium, two titanium alloys (Ti-6Al-4V and Ti-5Al-2.5Sn), 321 stainless steel, a graphite/epoxy composite, and low-expansion glass ceramics. The data indicate that: metallic materials have no true elastic limit; the MYS cannot be predicted reliably from, and is appreciably less than, the conventional yield strength: significant microcreep and stress relaxation can occur at stresses somewhat below the MYS.

Marschall, C. W.↗

NASA NTRS1972

Gravitation theory - Empirical status from solar system experiments.

Review of historical and recent experiments which speak in favor of a post-Newtonian relativistic gravitational theory. The topics include the foundational experiments, metric theories of gravity, experiments designed to differentiate among the metric theories, and tests of Machian concepts of gravity. It is shown that the metric field for any metric theory can be specified by a series of potential terms with several parameters. It is pointed out that empirical results available up to date yield values of the parameters which are consistent with the prediction of Einstein's general relativity.

Nordtvedt, K. L., Jr.↗

NASA NTRS1976

Prediction of the diffuse far infrared flux from the galactic plane

A basic model and simple numerical relations useful for future far infrared studies of the galaxy are presented. Making use of recent CO and other galactic surveys, the diffuse far infrared flux distribution from the galactic plane as a function of galactic longitude alternate theta for 4 deg or = alternate theta or = 90 and the far infrared emissivity as a function of galactocentric distance is predicted. Future measurements of the galactic far infrared flux would yield valuable information on the physical properties and distribution of dust and molecular clouds in the galaxy, particularly the inner region.

Fazio, G. G.↗

NASA NTRS1978

On the origin and evolution of isotopes of carbon, nitrogen, and oxygen

Calculations of CNO processing in stellar envelopes, based on theoretical nucleosynthesis rather than empirical abundances in evolving stars, are presented and used in two models for the chemical evolution of the solar neighborhood. Seven stable isotopes are considered: C-12, C-13, N-14, N-15, O-16, O-17, and O-18. The two models ('infall' and 'initial-burst') represent extremes of types consistent with general constraints and include theoretical estimates of other nucleosynthesis sites and yields for CNO isotopes. The results obtained are found to predict that all CNO isotopes are produced mainly by stars with lifetimes much less than the age of the Galaxy (even at the present time when low-mass stars have the greatest death rate), so that isotopic ratios evolve very slowly after the first few billion years. Consequences of these slow changes are that the isotopic ratios cannot be employed to test between alternative hypotheses and that galactic evolution does not seem to be able to account for the apparent difference between the C-13/C-12 ratio in the solar system and in molecular clouds. The predicted envelope processing is shown to lead to approximately the solar-system values for the C-13/C-12 and O-17/O-16 abundance ratios but to a N-14/C-12 ratio that is too small by at least a factor of 2.

Dearborn, D.↗

NASA NTRS1980

Influence of stress interaction on the behavior of off-axis unidirectional composites

The yield function for plane stress of a transversely isotropic composite lamina consisting of stiff, linearly elastic fibers and a von Mises matrix material is formulated in terms of Hill's elastic stress concentration factors and a single plastic constraint parameter. The above are subsequently evaluated on the basis of observed average lamina and constituent response for the Avco 5505 boron epoxy system. It is shown that inclusion of residual stresses in the yield function together with the incorporation of Dubey and Hillier's concept of generalized yield stress for anisotropic media in the constitutive equation correctly predicts the trends observed in experiments. The incorporation of the strong axial stress interaction necessary to predict the correct trends in the shear response is directly traced to the high residual axial stresses in the matrix induced during fabrication of the composite.

Pindera, M. J.↗

NASA NTRS1984

An experimental investigation of surface pressure measurements on an advanced winged entry vehicle at Mach 10

Surface pressure measurements have been made at Mach 10 in air on an instrumented 0.006-scale model of an advanced (control configured) winged entry vehicle. The tests were conducted in the Langley Continuous Flow Hypersonic Tunnel. Data were obtained at 83 surface pressure stations, which include locations on the lower and upper surface centerlines, spanwise positions along the lower and upper surfaces of the wing, the lower surface of the body flap, and radial locations on the fuselage. Data were obtained for angles of attack ranging from zero to 40 deg, sideslip angles of -2 deg to +5 deg, Reynolds numbers of 0.5, 1.0, and 2.0 million per foot, and body-flap deflections of zero, 10, and 20 deg. Test conditions and orifice locations were chosen to correspond directly with those for the heat transfer measurements previously reported on the same configuration. Comparison of windward symmetry plane data with predictions based upon an approximate engineering method was found to yield reasonable agreement for angles of attack from 20 to 40 deg. The leeward surface pressure data were observed to be roughly an order of magnitude lower than the corresponding windward data. At low angles of attack, regions of high pressure were noted on the windward wing surface. The result is attributed to vortical action or shock impingement. High pressures were also measured on the deflected body flap, a critical region for this type of vehicle. Reynolds number effects were found to be insignificant.

Wurster, K. E.↗

NASA NTRS1984

A measurement of stratospheric HO2 by ground-based millimeter-wave spectroscopy

Stratospheric perhydroxyl (HO2) was measured by using a sensitive mm-wave receiver to obtain spectroscopic line profiles of three rotational emission lines in the vicinity of 265.8 GHz. The observations were carried out over four days in September-October 1982 at Mauna Kea, Hawaii and yield good agreement with the column density and vertical distribution predicted above 35 km by three representative two-dimensional photochemical models employing JPL 82-57 reaction rates and chemistry. Contrasts between current theoretical predictions and previous observations by Anderson et al. (1981) are pointed out for HO2 in the 28 to 37-km range, along with the difficulty of joining the latter with the present measurements through a monotonically varying vertical profile for HO2. A possible explanation involving strong temporal and spatial variation in stratospheric water vapor content is suggested.

De Zafra, R. L.↗

NASA NTRS1986

Episodic volcanism of tidally heated satellites with application to Io

Io is presently considered in light of a simple model for the coupled thermal and orbital evolution of a tidally heated satellite in an orbital resonance, demonstrating quantitatively how a feedback mechanism between the orbital and thermal energy of such a satellite may yield periodic surface heatflow and orbital eccentricity variations. The model predicts that the mean motion of Io may currently be increasing, as suggested by recent estimates of Io's mean motion on the basis of eclipse data. It is further inferred that the tidal stresses in the ice shell of Europa, whose eccentricity mimics that of Io, may recently have been sufficiently great to generate the fracturing observed.

Ojakangas, G. W.↗

NASA NTRS1991

Navier-Stokes solutions for an oscillating double-delta wing

An upwind-biased implicit scheme is used to investigate steady-state and unsteady Navier-Stokes solutions of the vortical flow over a double-delta wing configuration. The governing equations are solved numerically with a fully upwind, implicit, iterative, and factorized numerical scheme. Steady-state solutions for fixed angles of attack and unsteady solutions for a sinusoidal oscillatory motion are obtained. The steady-state solutions on the baseline grid are in agreement with the experiment, and grid refinements show some improvements of the predictions. The higher-order accuracy of the present scheme yields equivalent solutions on smaller grid densities compared to solutions obtained with a second-order accurate method on larger grids. As the angle of attack increases, the grid resolution requirements for adequate resolution of the leeward-side vortical flowfield become very severe. The unsteady solutions are in general agreement with the measurements and show a qualitative correlation with the experiment.

Ekaterinaris, John A.↗

NASA NTRS1993

Compressible turbulent flow simulation with a multigrid multiblock method

We describe a multigrid multiblock method for compressible turbulent flow simulations and present results obtained from calculations on a two-element airfoil. A vertex-based spatial discretization method and explicit multistage Runge-Kutta time-stepping are used. The slow convergence of a single grid method makes the multigrid method, which yields a speed factor of about 20, indispensable. The numerical predictions are in good agreement with experimental results. It is shown that the convergence of the multigrid process depends considerably on the ordering of the various loops. If the block loop is put inside the stage loop, the process converges more rapidly than if the block loop is situated outside the stage loop when a three-stage Runge-Kutta method is used. If a five-stage scheme is used, the process does not converge in the latter block ordering. Finally, the process based on the five-stage method is about 60 percent more efficient than with the three-stage method, if the block loop is inside the stage loop.

Kuerten, Hans↗

NASA NTRS2001

Application of OVERFLOW to Hypersonic Perfect Gas Flowfields

A validation of the matrix dissipation option in OVERFLOW was completed, and a single set of constants was found which yield good inviscid shock capturing, viscous heat and skin friction predictions, and work over a wide Mach and Reynolds number range. This scheme works well with multigrid, and produces fast convergence to steady state for 2 and 3 dimensional problems, with accuracy comparable to Roe upwinding, and without 'carbuncle' problems for the blunt body flowfields.

Olsen, M. E.↗

NASA NTRS2002

Impact of TRMM and SSM/I Rainfall Assimilation on Global Analysis and QPF

Evaluation of QPF skills requires quantitatively accurate precipitation analyses. We show that assimilation of surface rain rates derived from the Tropical Rainfall Measuring Mission (TRMM) Microwave Imager and Special Sensor Microwave/Imager (SSM/I) improves quantitative precipitation estimates (QPE) and many aspects of global analyses. Short-range forecasts initialized with analyses with satellite rainfall data generally yield significantly higher QPF threat scores and better storm track predictions. These results were obtained using a variational procedure that minimizes the difference between the observed and model rain rates by correcting the moist physics tendency of the forecast model over a 6h assimilation window. In two case studies of Hurricanes Bonnie and Floyd, synoptic analysis shows that this procedure produces initial conditions with better-defined tropical storm features and stronger precipitation intensity associated with the storm.

Hou, Arthur↗

NASA NTRS2003

Decay Properties of K-Vacancy States in Fe X-Fe XVII

We report extensive calculations of the decay properties of fine-structure K-vacancy levels in Fe X-Fe XVII. A large set of level energies, wavelengths, radiative and Auger rates, and fluorescence yields has been computed using three different standard atomic codes, namely Cowan's HFR, AUTOSTRUCTURE and the Breit-Pauli R-matrix package. This multi-code approach is used to the study the effects of core relaxation, configuration interaction and the Breit interaction, and enables the estimate of statistical accuracy ratings. The Ksigma and KLL Auger widths have been found to be nearly independent of both the outer-electron configuration and electron occupancy keeping a constant ratio of 1.53 +/- 0.06. By comparing with previous theoretical and measured wavelengths, the accuracy of the present set is determined to be within 2 m Angstrom. Also, the good agreement found between the different radiative and Auger data sets that have been computed allow us to propose with confidence an accuracy rating of 20% for the line fluorescence yields greater than 0.01. Emission and absorption spectral features are predicted finding good correlation with measurements in both laboratory and astrophysical plasmas.

Mendoza, C.↗

NASA NTRS2004

Measurement of Gravitational Spin-Orbit Coupling in a Binary Pulsar System

In relativistic gravity, a spinning pulsar will precess as it orbits a compact companion star. We have measured the effect of such precession on the average shape and polarization of the radiation from PSR B1534+12. We have also detected, with limited precision, special-relativistic aberration of the revolving pulsar beam due to orbital motion. Our observations fix the system geometry, including the misalignment between the spin and orbital angular momenta, and yield a measurement of the precession timescale consistent with the predictions of General Relativity.

Stairs, I. H.↗