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NASA NTRS2017

Application of New Partition Coefficients to Modeling Plagioclase

Previously, studies that determined the partition coefficient for an element, i, between plagioclase and the residual basaltic melt (Di plag) have been conducted using experimental conditions dissimilar from the Moon, and thus these values are not ideal for modeling plagioclase fractionation in a lunar system. However, recent work [1] has determined partition coefficients for plagioclase at lunar oxygen fugacities, and resulted in plagioclase with Anorthite contents ≥An90; these are significantly more calcic than plagioclase in previous studies, and the An content has a profound effect on partition coefficient values [2,3]. Plagioclase D-values, which are dependent on the An content of the crystal [e.g., 2-6], can be determined using published experimental data and the correlative An contents. Here, we examine new experimental data from [1] to ascertain their effect on the calculation of equilibrium liquids from Apollo 16 sample 60635,2. This sample is a coarse grained, subophitic impact melt composed of ~55% plagioclase laths with An94.4-98.7 [7,8], distinctly more calcic than of previous partition coefficient studies (e.g., [3-6, 9-10]). Sample 60635,2 is notable as having several plagioclase trace element analyses containing a negative Europium anomaly (-Eu) in the rare-earth element (REE) profile, rather than the typical positive Eu anomaly (+Eu) [7-8] (Fig. 1). The expected +Eu is due to the similarity in size and charge with Ca2+, thereby allowing Eu2+ to be easily taken up by the plagioclase crystal structure, in contrast to the remaining REE3+. Some 60635,2 plagioclase crystals only have +Eu REE profiles, some only have -Eu REE profiles, and some +Eu and -Eu analyses in different areas on a single crystal [7, 8]. Moreover, there does not seem to be any core-rim association with the +Eu or -Eu analyses, nor does there appear to be a correlation between the size, shape, or location of a particular crystal within the sample and the sign of its Eu anomaly, which suggests a complex evolution. In order to investigate this sample further, we can calculate the equilibrium liquids, but with An contents distinct from previous experimental studies, we must calculate the appropriate partition coefficients for each trace element analysis.

Fagan, A. L.↗

NASA NTRS1978

Deuterated ammonia toward the Orion Nebula

The detection of transitions in NH2D at 85926.2 and 110153.4 MHz from the Orion molecular cloud is reported. An 11-m radio telescope with an 80-120 GHz cooled Cassegrain receiver and a tunable quasi-optical rejection filter was used in the investigations. Equations of statistical equilibrium for the lowest 34 energy levels of NH2D were solved. It seems unlikely that the observed lines arise in the very extended CO cloud. However, they could originate either in the molecular 'ridge' or the unresolved (Kleinmann-Low) core of the cloud or both. A column density of about 50 trillion/sq cm is deduced. The NH2D spectra, with 1 MHz resolution, are shown in a graph. Using previously reported column densities for NH3, a value of 0.05 with an estimated maximum uncertainty factor of 10 is found for the ratio NH2D/NH3.

Rodriguez Kuiper, E. N.↗

DOE OSTI2025

On the role of ion temperature gradient turbulence in driving ion thermal transport in neutral beam injection-heated L-mode plasmas in a superconducting tokamak

In this paper, we report a detailed experimental study of the role of ion-temperature-gradient driven turbulence in driving ion thermal transport in neutral beam injection (NBI)-heated L-mode plasmas in Experimental Advanced Superconducting Tokamak (EAST) (Wan et al 2000 Nucl. Fusion 40 1057) coupled with linear and nonlinear gyrokinetic simulations. Significant ion-scale turbulence k ⟂ < cm −1 (k ⟂ < 1.5, where k ⟂ where is the perpendicular wavenumber and ρ s is the ion gyroradius calculated using local electron temperature T e ), measured with a microwave reflectometer, is observed in the plasma core at for r/a ≈ 0.265 and 0.5 (where r is half the diameter of the closed flux surface at a given radial position, and a is half the diameter of the last closed flux surface). Local linear stability analysis with experimental equilibrium quantities at these two radial locations using the GS2 gyrokinetic code shows that the most unstable ion-scale micro-instability is the ion temperature gradient (ITG) mode. Since the computed maximum ion-scale linear growth rates are larger than the local Waltz-Miller E × B shearing rate (Waltz and Miller 1999 Phys. Plasmas 6 4265), the E × B shear is unable to suppress ion-scale turbulence, consistent with the experimental observation of ion-scale turbulence. Experimental ion and electron thermal transports, calculated with power balance analysis, are both anomalous with ion thermal transport being the dominant channel. Nonlinear gyrokinetic simulations using the electrostatic global particle-in-cell gyrokinetic tokamak simulation (GTS) code (Weixing Wang et al 2010 Phys. Plasmas 17 072511) show good quantitative agreement between predicted ion thermal transport and that from the power balance analysis. These results demonstrate for the first time the important role of ITG turbulence in driving thermal transport in NBI-heated L-mode plasmas in EAST, showing the effectiveness of GTS code in simulating electrostatic turbulence in EAST and the need of suppressing ITG turbulence to improve energy confinement in EAST.

Sun, P. J. [Chinese Academy of Sciences (CAS), Hef↗

NASA NTRS1985

Effects of multiquantum transitions on molecular populations in grain-forming circumstellar environments

Simplification of astrophysical calculations can be achieved by invoking the condition of local thermodynamic equilibrium; however, recent investigations suggest that this assumption may not be valid for certain astrophysical regions. To examine the effects of multiquantum translation to vibration transitions in expanding circumstellar envelopes, vibrational populations of the lowest 20 levels of CO have been calculated as a function of pressure and radiation density for H atom-CO collisions. Significant departure from local thermodynamic equilibrium is indicated, which implies lower dissociation rates for molecular components and a subsequent enhancement in the rate of grain formation by many orders of magnitude. Stabilization of intermediate species before they can dissociate may facilitate the formation of refractory grain cores in very hot, dilute outflows. As the present calculations indicate, laboratory measurements of state-to-state translation to vibration rates are needed for a more complete understanding of circumstellar chemistry.

Nuth, J. A.↗

DOE OSTI2025

Distinct Fracture Mineralogy That is Out of Equilibrium With Modern Groundwaters Provides Important Context for Subsurface Life

Rock fracture surfaces in the crust are essential habitat for microorganisms. Fracture‐groundwater interfaces provide physical substrates for biofilm growth and are sources of carbon, nutrients, and electron donors and acceptors. To better understand geochemical processes impacting fracture surfaces and the subsurface microbiome, we identified fractures in archived rock cores from the Soudan formation, which is known to host saline groundwaters and isolated microbial communities dependent on rock‐water interactions. Cores with open fractures were thin sectioned and studied via electron microprobe and synchrotron X‐ray fluorescence microprobe. Most fracture surfaces had mineralogy distinct from that of the bulk rock. Chlorite minerals were abundant on fracture surfaces and had elemental compositions suggesting deposition during late‐stage hydrothermal alteration. Fracture‐lining chlorites likely limit access to iron oxide and sulfide minerals that are active in subsurface biogeochemical cycles. Calcium‐rich rinds were also observed along fracture edges. These rinds were too thin and poorly ordered to be identified via light microscopy or X‐ray diffraction; however, Ca K‐edge micro‐X‐ray absorption near‐edge structure spectroscopy identified them as carbonates, minerals not observed in the bulk rock. Thermodynamic modeling shows that carbonate precipitation is largely unfavorable in Soudan groundwaters, indicating that fracture edge conditions differed from those in modern water samples. Because of the low carbon concentrations in Soudan groundwaters, carbonate rinds likely play an important role in subsurface carbon cycling and may mark fracture surfaces that once hosted biofilms. Overall, this study suggests that fracture alteration can both play an active role in and suppress rock‐water interactions essential to subsurface life.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Multiphysics Modeling of Microreactors with NEAMS codes, and Validation Based on KRUSTY Reactivity Insertion

The NEAMS Multiphysics Applications team continues to assess code usability and functionality for microreactor design and safety analyses, while demonstrating that NEAMS tools capture both steady-state and transient behavior across distinct microreactor concepts. In FY2025, the team advanced full-core, high-fidelity, multiphysics models that solve more complex problems and strengthen verification/validation for several microreactor systems: heat-pipe microreactor (HPMR), gas-cooled microreactor (GCMR), and the KRUSTY experiment. These models employ the MOOSE MultiApp/Transfers architecture with Griffin for neutronics, BISON for heat conduction/thermomechanics, Sockeye for heat pipes, SAM/THM for coolant channels and loops, and SWIFT for hydride behavior, with meshes generated via the MOOSE Reactor Module. The graphite models available in the Grizzly code were also investigated for future analyses. For the HPMR, a Na-HPMR variant was constructed to align with recently validated heat-pipe experiments and Sockeye’s LCVF capability, enabling mechanistic heat-pipe transients and startup modeling. The Na-HPMR will serve as the primary model for HPMR investigations in upcoming tasks. The load-following and single heat-pipe failure scenarios (Griffin/BISON/Sockeye), which were previously modeled for the K-HPMR, were replicated for the Na-HPMR, showing strong negative temperature feedback and highly localized thermal effects, respectively, while the startup case captured vapor-front progression and heat-removal activation. Solid mechanics was added to the previously built K-HPMR full-core model in BISON, showing minimal impact on steady-state reactivity yet enabling stress-field predictions that prepare the path for full-core TRISO performance analyses. For the GCMR, automated steady-state and four transient scenarios were executed using Griffin/BISON/SAM/SWIFT. Results confirm robust inherent safety: power collapses promptly in loss-of-cooling events, the inlet-temperature drop settles to a new equilibrium, and a single-channel blockage yields only a ~30 K local fuel-temperature rise with <0.4% power decrease. SWIFT-predicted hydrogen redistribution affects reactivity during both steady-state and transient conditions, underscoring its importance. A Brayton-cycle balance of plant (BOP) model in SAM/THM demonstrated stable startup behavior, and xenon-driven reactivity during load following was analyzed. To improve TRISO-compact temperature fidelity, a fast multiscale Heat Source Decomposition (HSD) treatment was implemented. Against heterogeneous benchmarks, HSD reduces underprediction of kernel temperatures and lowers predicted peak powers in reactivity-insertion transients compared to previous homogenized models. KRUSTY warm-critical validation progressed from FY2024 baselines: the 15Ȼ insertion shows excellent agreement in peak power (~2% high) and temperature trends, and the 30Ȼ case was automated via a feedback controller that maintained power near 3 kW for ~150 s with close agreement to data. The successful modeling of the warm critical tests has laid a strong foundation for simulating more complex nuclear system tests in the years ahead. Throughout FY2025, developer feedback was provided (e.g., MOOSE batch mesh generation, distributed pre-split meshes, Griffin sweeper on displaced meshes), several new models were contributed to the Virtual Test Bed, and an OECD-NEA WPRS multiphysics benchmark based on the HPMR was initiated to enable broader cross-comparison and best-practice development with the nuclear community at large.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1991

The shape of Tethys

After considering the most important relationships between density, rotation rate, shape, and internal structure on the basis of equilibrium figures, the shape of the Saturn satellite Tethys is established from limb-coordinate data. Attention is given to the shape's significance for Tethys' internal structure. It is alternatively concluded that Tethys is either differentiated, and possesses a small rocky core, or has been interpreted as possessing a mass that is too low by about 15 percent.

Thomas, P. C.↗

NASA NTRS1992

The parent magma of the nakhlite meteorites - Clues from melt inclusions

Several forms of trapped liquid found within nakhlite meteorites have been examined, including interstitial melt and magmatic inclusions within the cores of large olivine grains. Differences in the mineralogy and texture between two types of trapped melt inclusions, and between these inclusions and the mesostasis, indicate that vitrophyric inclusions are most appropriate for estimating the composition of a nakhlite parental magma in equilibrium with early-forming olivine and augite. Parent liquids were calculated from the mineralogy of large inclusions in Nakhla and Governador Valadares, using a system of mass-balance equations solved by linear regression methods. The chosen parental liquids were cosaturated in olivine and augite and had Mg/Fe values consistent with measured augite/liquid Kds. These parental magma compositions are similar to other published compositions for Nakhla, Chassigny, and Shergotty parental melts, and may correspond to a significant magma type on Mars.

Harvey, Ralph P.↗

NASA NTRS1995

Gravitational radiation from rapidly rotating nascent neutron stars

We study the secular evolution and gravitational wave signature of a newly formed, rapidly rotating neutron star. The neutron star may arise from core collapse in a massive star or from the accretion-induced collapse of a white dwarf. After a brief dynamical phase, the nascent neutron star settles into an axisymmetric, secularly unstable state. Gravitational radiation drives the star to a nonaxisymmetric, stationary equilibrium configuration via the bar-mode instability. The emitted quasi-periodic gravitational waves have a unique signature: the wave frequency sweeps downward from a few hundred Hertz to zero, while the wave amplitude increase from zero to a maximum and then decays back to zero. Such a wave signal could detected by broadband gravitational wave interferometers currently being constructed. We also characterize two other types of gravitational wave signals that could arise in principle from a rapidly rotating, secularly unstable neutron star: a high-frequency (f greater than or approximately = 1000 Hz) wave which increases the pattern-speed of the star, and a wave that actually increases the angular momentum of the star.

Lai, Dong↗

NASA NTRS1987

On the bond distance in methane

The equilibrium bond distance in methane was optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valence correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.

Bowen-Jenkins, Philippa↗

NASA NTRS2001

Concentration Field of Reactants and Products Species in a Reacting Vortex Ring

The proposed paper will present experimental and numerical results on the concentration fields of both reactants and products species in a reacting vortex ring that is generated from the interaction between a diffusion flame and a laminar vortex ring. Flame-vortex interactions are canonical configurations used to study the underlying processes occurring in complicated turbulent reacting flows. This type of configuration contains many of the fundamental aspects of the coupling between fluid dynamics and combustion that could be investigated with more controllable conditions than are possible under direct investigations of turbulent flames. The current configuration has been studied experimentally by Chen and Dahm and Chen et al. under microgravity conditions, and by Park and Shin, and You et al. under normal gravity conditions. This configuration is similar to that used in the analyses of Karagozian and Manda of their 2-D vortex pair in which both fuel and entrained oxidizer are present. The vortex ring used in this study is generated by issuing methane into an air environment through the exit of an axisymmetric nozzle. The experiments were conducted under microgravity conditions in order to remove the undesirable effects of buoyancy that can affect both the flame structure and ring dynamics resulting in possibly asymmetric and nonrepeatable interactions. The experimental technique of diode laser wavelength modulation spectroscopy (WMS) is used to measure concentration fields of reactants, CH4 and O2, products, H2O, CO2, OH, and temperature fields which can be inferred from either line pairs of O2 or OH lines. This technique has been investigated previously by Silver and Bomse et al. This is the first time that the technique has been applied to reacting vortex rings under microgravity conditions. The effect of ring circulation and fuel volume on the species concentration fields will be investigated. The experimental results will be compared to the current numerical results, and used to validate the numerical studies. In addition, the existence of burned cores during the interactions will be determined, and the increase in reactant consumption with increased ring circulation will be examined. Numerical studies were also conducted by solving the Navier-Stokes and mixture fraction equations with the assumptions of unity Lewis and Schmidt numbers. Equilibrium chemistry and flamelet libraries were used to obtain the temperature and species mass fraction fields. The numerical results will serve as guidelines in conducting the experimental studies. Ring circulation and fuel volume effects on the interactions and species concentration fields will be investigated and compared to experimental results.

Chen, Shin-Juh↗

NASA NTRS1990

Nonintrusive nitric oxide density measurements in the effluent of core-heated airstreams

Transmittance measurements using an NO resonance source are reported for an expanded arc-heated flow. The data are used to deduce NO concentrations, which range from 0.17 to 1.9 percent by volume for facility operating conditions with nozzle exit static temperatures from 87 to 320 K. Absorption measurements in the (0,1) band, not attributable to a flow at thermal equilibrium, are used to calculate nonequilibrium vibrational temperatures ranging from 533 to 919 K. The data are in good agreement with the vibrational-temperature predictions of a one-dimensional relaxation code, within the uncertainties of calculations and measured transmittance.

Howard, R. P.↗

NASA NTRS1988

On the bond distance in methane

The equilibrium bond distance in methane has been optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valance correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.

Bowen-Jenkins, Philippa↗

NASA NTRS1992

CFD analysis of the STME nozzle flowfield

The Space Transportation Main Engine (STME) uses a gas generator cycle to cool the nozzle wall by a film-dump of the turbine exhaust. The ability to cool the skirt is a key concern in the design of the STME. CFD calculations were undertaken to predict the film cooling effectiveness and performance sensitivities for various configurations, operating points, and inlet conditions. The results presented here were obtained for the subscale nozzle. The computations were performed using REFLEQS. The computational analysis showed that a chemical equilibrium model was necessary to obtain correct predictions of the specific impulse. The frozen composition model underpredicts the ISP by about 6 percent. It was also observed that the coolant film was successful in maintaining the nozzle wall well below the stagnation temperature of the core flow. The effect of the coolant flow on the performance of the engine was found to be negligible. The computed heat fluxes at the wall were in good agreement with the empirical data obtained by Pratt and Whitney. Further test data from Pratt and Whitney are forthcoming for the subscale nozzle. Calculations will be performed to determine cooling efficiencies and nozzle performance over a range of conditions, and model predictions will be compared with experimental data. Information is given in viewgraph form.

Krishnan, Anantha↗

NASA NTRS2005

Phase Equilibrium Investigations of Planetary Materials

This grant provided funds to carry out phase equilibrium studies on the processes of chemical differentiation of the moon and the meteorite parent bodies, during their early evolutionary history. Several experimental studies examined processes that led to the formation of lunar ultramafic glasses. Phase equilibrium studies were carried out on selected low-Ti and high-Ti lunar ultramafic glass compositions to provide constraints on the depth range, temperature and processes of melt generation and/or assimilation. A second set of experiments examined the role of sulfide melts in core formation processes in the earth and terrestrial planets. The major results of each paper are discussed, and copies of the papers are attached as Appendix I.

Grove, T. L.↗

NASA NTRS1992

Dynamics and energetics of the solar corona

The primary objective of this research program is to improve our understanding of the dynamics and energetics of the solar corona both in the quiescent dynamic equilibrium state when coronal structure is dominated by the equatorial streamer belt and in the eruptive state when coronal plasma is ejected into the interplanetary medium. Numerical solutions of the time-dependent magnetohydrodynamic (MHD) equations and comparisons of the computed results with observations form the core of the approach to achieving this objective. Some of the specific topics that have been studied are: (1) quiescent coronal streamers in an atmosphere dominated by a dipole magnetic field at large radii, (2) the formation of coronal mass ejections (CMEs) in quiescent streamers due to the emergence of new magnetic flux and due to photospheric shear motion, (3) MHD shock formation near the leading edge of CMEs, (4) coronal magnetic arcade eruption as a result of applied photospheric shear motion, and (5) the three-dimensional structure of CMEs.

Steinolfson, R. S.↗

NASA NTRS1993

Viewpoint 9--molecular structure of aqueous interfaces

In this review we summarize recent progress in our understanding of the structure of aqueous interfaces emerging from molecular level computer simulations. It is emphasized that the presence of the interface induces specific structural effects which, in turn, influence a wide variety of phenomena occurring near the phase boundaries. At the liquid-vapor interface, the most probable orientations of a water molecule is such that its dipole moment lies parallel to the interface, one O-H bond points toward the vapor and the other O-H bond is directed toward the liquid. The orientational distributions are broad and slightly asymmetric, resulting in an excess dipole moment pointing toward the liquid. These structural preferences persist at interfaces between water and nonpolar liquids, indicating that the interactions between the two liquids in contact are weak. It was found that liquid-liquid interfaces are locally sharp but broadened by capillary waves. One consequence of anisotropic orientations of interfacial water molecules is asymmetric interactions, with respect to the sign of the charge, of ions with the water surface. It was found that even very close to the surface ions retain their hydration shells. New features of aqueous interfaces have been revealed in studies of water-membrane and water-monolayer systems. In particular, water molecules are strongly oriented by the polar head groups of the amphiphilic phase, and they penetrate the hydrophilic head-group region, but not the hydrophobic core. At infinite dilution near interfaces, amphiphilic molecules exhibit behavior different from that in the gas phase or in bulk water. This result sheds new light on the nature of hydrophobic effect in the interfacial regions. The presence of interfaces was also shown to affect both equilibrium and dynamic components of rates of chemical reactions. Applications of continuum models to interfacial problems have been, so far, unsuccessful. This, again, underscores the importance of molecular-level information about interfaces.

Review, Tutorial↗

DOE OSTI2025

Peeling-ballooning modes in spherical tokamaks: Multi-branch instabilities and effects beyond ideal MHD

A number of important physics effects on the stability of relatively high-n (n is the toroidal mode number) peeling-ballooning modes (PBMs) are investigated based on an equilibrium reconstructed from a NSTX discharge, utilizing extended magnetohydrodynamic (MHD) eigenvalue solvers. For a given toroidal mode number n, multiple branches of instabilities are computed, with the total number of unstable branches roughly linearly scaling with n. Most of the unstable branches are located in the plasma core region, but edge-localized branches, i.e., PBMs, are also identified at higher n-numbers. For the single-fluid-wise most unstable PBM with n = 19⁠, stabilizing/destabilizing effects due to various physics beyond ideal MHD are systematically investigated. Plasma toroidal flow is found to be weakly stabilizing. Local flow shear is generally stabilizing as well, with the degree of stabilization depending on the initial growth rate (without flow shear) of the mode. The plasma resistivity can strongly destabilize the PBM within the single-fluid framework. Anisotropic thermal transport, strong parallel sound wave damping, as well as two-fluid effects are all stabilizing to the mode. In particular, diamagnetic stabilization (within the two-fluid model) is found to be very strong for this mode.

Linear stability analysis↗